| Revision | bdcdb351a8190e187b6b5e9556ec1ee99ab3a1c7 (tree) |
|---|---|
| Zeit | 2018-12-06 16:16:04 |
| Autor |  Mitsuaki Kawamura <kawamitsuaki@gmai...> |
| Commiter | Mitsuaki Kawamura |
Backupp
sample/Al/al.lda.lps (diff) sample/Al/band.in (diff) sample/Al/vloc.xsf (diff) src/Makefile (diff) src/atm_spec.F90 (diff) src/constant.F90 (diff) src/diag_direct.F90 (diff) src/fftw_wrapper.F90 (diff) src/gvec.F90 (diff) src/hamiltonian.F90 (diff) src/hartree.F90 (diff) src/io_vloc.F90 (diff) src/k_point.F90 (diff) src/libtetrabz/Makefile (diff) src/libtetrabz/libtetrabz.F90 (diff) src/libtetrabz/libtetrabz.a (diff) src/libtetrabz/libtetrabz_common.F90 (diff) src/libtetrabz/libtetrabz_dbldelta_mod.F90 (diff) src/libtetrabz/libtetrabz_dblstep_mod.F90 (diff) src/libtetrabz/libtetrabz_dos_mod.F90 (diff) src/libtetrabz/libtetrabz_fermigr_mod.F90 (diff) src/libtetrabz/libtetrabz_occ_mod.F90 (diff) src/libtetrabz/libtetrabz_polcmplx_mod.F90 (diff) src/libtetrabz/libtetrabz_polstat_mod.F90 (diff) src/lobpcg.F90 (diff) src/make.depend (diff) src/pp.F90 (diff) src/pwdft.F90 (diff) src/scf.F90 (diff) src/solver.F90 (diff) src/stdin.F90 (diff)| @@ -0,0 +1,1608 @@ | ||
| 1 | +al BLPS | nov-7-2007 | Vg=25.18 bohr^-1 | Coulombic tail starts@6.5 bohr | OscTailCut=5.582 | Al_swAll_NO2.mat files | |
| 2 | + 13.0000 3.0000 06112007 zatom,zion,pspd | |
| 3 | + 8 2 0 0 1601 0 pspcod,pspxc,lmax,lloc,mmax,r2well | |
| 4 | + 0 -1 0 rchrg fchrg qchrg | |
| 5 | + 0 0 0 0 0 nproj | |
| 6 | + 0 extension_switch | |
| 7 | +0 | |
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| @@ -1,8 +1,8 @@ | ||
| 1 | 1 | &CONTROL |
| 2 | - calculation = 'scf' | |
| 2 | + calculation = 'direct' | |
| 3 | 3 | / |
| 4 | 4 | &SYSTEM |
| 5 | -nbnd = 5 | |
| 5 | +nbnd = 10 | |
| 6 | 6 | nat = 1 |
| 7 | 7 | ntyp = 1 |
| 8 | 8 | ecutwfc = 30.000000 |
| @@ -15,8 +15,9 @@ CELL_PARAMETERS | ||
| 15 | 15 | 2.024700 0.000000 2.024700 |
| 16 | 16 | 2.024700 2.024700 0.000000 |
| 17 | 17 | ATOMIC_SPECIES |
| 18 | - Al Al.pz-n-nc.UPF | |
| 18 | + Al al.lda.lps | |
| 19 | 19 | ATOMIC_POSITIONS |
| 20 | 20 | Al 0.000000 0.000000 0.000000 |
| 21 | 21 | K_POINTS |
| 22 | - 8 8 8 | |
| 22 | +1 | |
| 23 | +0.0 0.0 0.0 |
| @@ -0,0 +1,1562 @@ | ||
| 1 | + CRYSTAL | |
| 2 | + PRIMVEC | |
| 3 | + 0.000000000 2.024700000 2.024700000 | |
| 4 | + 2.024700000 0.000000000 2.024700000 | |
| 5 | + 2.024700000 2.024700000 0.000000000 | |
| 6 | + PRIMCOORD | |
| 7 | + 1 1 | |
| 8 | +Al 0.000000000 0.000000000 0.000000000 | |
| 9 | +BEGIN_BLOCK_DATAGRID_3D | |
| 10 | +3D_PWSCF | |
| 11 | +DATAGRID_3D_UNKNOWN | |
| 12 | + 21 21 21 | |
| 13 | + 0.000000 0.000000 0.000000 | |
| 14 | + 0.000000 2.024700 2.024700 | |
| 15 | + 2.024700 0.000000 2.024700 | |
| 16 | + 2.024700 2.024700 0.000000 | |
| 17 | + -0.478080E+01 -0.475948E+01 -0.465019E+01 -0.427482E+01 -0.352749E+01 -0.250792E+01 | |
| 18 | + -0.147892E+01 -0.719950E+00 -0.355001E+00 -0.259606E+00 -0.231807E+00 -0.259606E+00 | |
| 19 | + -0.355001E+00 -0.719950E+00 -0.147892E+01 -0.250792E+01 -0.352749E+01 -0.427482E+01 | |
| 20 | + -0.465019E+01 -0.475948E+01 -0.478080E+01 -0.475948E+01 -0.469693E+01 -0.445023E+01 | |
| 21 | + -0.386307E+01 -0.295236E+01 -0.190155E+01 -0.100995E+01 -0.468369E+00 -0.284471E+00 | |
| 22 | + -0.232063E+00 -0.232063E+00 -0.284471E+00 -0.468369E+00 -0.100995E+01 -0.190155E+01 | |
| 23 | + -0.295236E+01 -0.386307E+01 -0.445023E+01 -0.469693E+01 -0.475948E+01 -0.475948E+01 | |
| 24 | + -0.465019E+01 -0.445023E+01 -0.397118E+01 -0.318109E+01 -0.219125E+01 -0.125763E+01 | |
| 25 | + -0.602848E+00 -0.314799E+00 -0.234093E+00 -0.200150E+00 -0.234093E+00 -0.314799E+00 | |
| 26 | + -0.602848E+00 -0.125763E+01 -0.219125E+01 -0.318109E+01 -0.397118E+01 -0.445023E+01 | |
| 27 | + -0.465019E+01 -0.469693E+01 -0.465019E+01 -0.427482E+01 -0.386307E+01 -0.318109E+01 | |
| 28 | + -0.229396E+01 -0.139788E+01 -0.710288E+00 -0.348635E+00 -0.235189E+00 -0.177816E+00 | |
| 29 | + -0.177816E+00 -0.235189E+00 -0.348635E+00 -0.710288E+00 -0.139788E+01 -0.229396E+01 | |
| 30 | + -0.318109E+01 -0.386307E+01 -0.427482E+01 -0.445023E+01 -0.445023E+01 -0.427482E+01 | |
| 31 | + -0.352749E+01 -0.295236E+01 -0.219125E+01 -0.139788E+01 -0.749906E+00 -0.373066E+00 | |
| 32 | + -0.235040E+00 -0.166541E+00 -0.129916E+00 -0.166541E+00 -0.235040E+00 -0.373066E+00 | |
| 33 | + -0.749906E+00 -0.139788E+01 -0.219125E+01 -0.295236E+01 -0.352749E+01 -0.386307E+01 | |
| 34 | + -0.397118E+01 -0.386307E+01 -0.352749E+01 -0.250792E+01 -0.190155E+01 -0.125763E+01 | |
| 35 | + -0.710288E+00 -0.373066E+00 -0.235577E+00 -0.159484E+00 -0.103802E+00 -0.103802E+00 | |
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| 1112 | + -0.266070E+00 -0.382922E+00 -0.602848E+00 -0.100995E+01 -0.140101E+01 -0.172008E+01 | |
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| 1521 | + -0.373066E+00 -0.373066E+00 -0.348635E+00 -0.314799E+00 -0.284471E+00 -0.259606E+00 | |
| 1522 | + -0.231807E+00 -0.232063E+00 -0.234093E+00 -0.235189E+00 -0.235040E+00 -0.235577E+00 | |
| 1523 | + -0.235040E+00 -0.235189E+00 -0.234093E+00 -0.232063E+00 -0.231807E+00 -0.232063E+00 | |
| 1524 | + -0.234093E+00 -0.235189E+00 -0.235040E+00 -0.235577E+00 -0.235040E+00 -0.235189E+00 | |
| 1525 | + -0.234093E+00 -0.232063E+00 -0.231807E+00 -0.259606E+00 -0.284471E+00 -0.314799E+00 | |
| 1526 | + -0.348635E+00 -0.373066E+00 -0.373066E+00 -0.348635E+00 -0.314799E+00 -0.284471E+00 | |
| 1527 | + -0.259606E+00 -0.232063E+00 -0.200150E+00 -0.177816E+00 -0.166541E+00 -0.159484E+00 | |
| 1528 | + -0.159484E+00 -0.166541E+00 -0.177816E+00 -0.200150E+00 -0.232063E+00 -0.259606E+00 | |
| 1529 | + -0.355001E+00 -0.468369E+00 -0.602848E+00 -0.710288E+00 -0.749906E+00 -0.710288E+00 | |
| 1530 | + -0.602848E+00 -0.468369E+00 -0.355001E+00 -0.284471E+00 -0.234093E+00 -0.177816E+00 | |
| 1531 | + -0.129916E+00 -0.103802E+00 -0.957745E-01 -0.103802E+00 -0.129916E+00 -0.177816E+00 | |
| 1532 | + -0.234093E+00 -0.284471E+00 -0.355001E+00 -0.719950E+00 -0.100995E+01 -0.125763E+01 | |
| 1533 | + -0.139788E+01 -0.139788E+01 -0.125763E+01 -0.100995E+01 -0.719950E+00 -0.468369E+00 | |
| 1534 | + -0.314799E+00 -0.235189E+00 -0.166541E+00 -0.103802E+00 -0.749146E-01 -0.749146E-01 | |
| 1535 | + -0.103802E+00 -0.166541E+00 -0.235189E+00 -0.314799E+00 -0.468369E+00 -0.719950E+00 | |
| 1536 | + -0.147892E+01 -0.190155E+01 -0.219125E+01 -0.229396E+01 -0.219125E+01 -0.190155E+01 | |
| 1537 | + -0.147892E+01 -0.100995E+01 -0.602848E+00 -0.348635E+00 -0.235040E+00 -0.159484E+00 | |
| 1538 | + -0.957745E-01 -0.749146E-01 -0.957745E-01 -0.159484E+00 -0.235040E+00 -0.348635E+00 | |
| 1539 | + -0.602848E+00 -0.100995E+01 -0.147892E+01 -0.250792E+01 -0.295236E+01 -0.318109E+01 | |
| 1540 | + -0.318109E+01 -0.295236E+01 -0.250792E+01 -0.190155E+01 -0.125763E+01 -0.710288E+00 | |
| 1541 | + -0.373066E+00 -0.235577E+00 -0.159484E+00 -0.103802E+00 -0.103802E+00 -0.159484E+00 | |
| 1542 | + -0.235577E+00 -0.373066E+00 -0.710288E+00 -0.125763E+01 -0.190155E+01 -0.250792E+01 | |
| 1543 | + -0.352749E+01 -0.386307E+01 -0.397118E+01 -0.386307E+01 -0.352749E+01 -0.295236E+01 | |
| 1544 | + -0.219125E+01 -0.139788E+01 -0.749906E+00 -0.373066E+00 -0.235040E+00 -0.166541E+00 | |
| 1545 | + -0.129916E+00 -0.166541E+00 -0.235040E+00 -0.373066E+00 -0.749906E+00 -0.139788E+01 | |
| 1546 | + -0.219125E+01 -0.295236E+01 -0.352749E+01 -0.427482E+01 -0.445023E+01 -0.445023E+01 | |
| 1547 | + -0.427482E+01 -0.386307E+01 -0.318109E+01 -0.229396E+01 -0.139788E+01 -0.710288E+00 | |
| 1548 | + -0.348635E+00 -0.235189E+00 -0.177816E+00 -0.177816E+00 -0.235189E+00 -0.348635E+00 | |
| 1549 | + -0.710288E+00 -0.139788E+01 -0.229396E+01 -0.318109E+01 -0.386307E+01 -0.427482E+01 | |
| 1550 | + -0.465019E+01 -0.469693E+01 -0.465019E+01 -0.445023E+01 -0.397118E+01 -0.318109E+01 | |
| 1551 | + -0.219125E+01 -0.125763E+01 -0.602848E+00 -0.314799E+00 -0.234093E+00 -0.200150E+00 | |
| 1552 | + -0.234093E+00 -0.314799E+00 -0.602848E+00 -0.125763E+01 -0.219125E+01 -0.318109E+01 | |
| 1553 | + -0.397118E+01 -0.445023E+01 -0.465019E+01 -0.475948E+01 -0.475948E+01 -0.469693E+01 | |
| 1554 | + -0.445023E+01 -0.386307E+01 -0.295236E+01 -0.190155E+01 -0.100995E+01 -0.468369E+00 | |
| 1555 | + -0.284471E+00 -0.232063E+00 -0.232063E+00 -0.284471E+00 -0.468369E+00 -0.100995E+01 | |
| 1556 | + -0.190155E+01 -0.295236E+01 -0.386307E+01 -0.445023E+01 -0.469693E+01 -0.475948E+01 | |
| 1557 | + -0.478080E+01 -0.475948E+01 -0.465019E+01 -0.427482E+01 -0.352749E+01 -0.250792E+01 | |
| 1558 | + -0.147892E+01 -0.719950E+00 -0.355001E+00 -0.259606E+00 -0.231807E+00 -0.259606E+00 | |
| 1559 | + -0.355001E+00 -0.719950E+00 -0.147892E+01 -0.250792E+01 -0.352749E+01 -0.427482E+01 | |
| 1560 | + -0.465019E+01 -0.475948E+01 -0.478080E+01 | |
| 1561 | +END_DATAGRID_3D | |
| 1562 | +END_BLOCK_DATAGRID_3D |
| @@ -2,13 +2,18 @@ include ../make.inc | ||
| 2 | 2 | |
| 3 | 3 | OBJS=\ |
| 4 | 4 | atm_spec.o \ |
| 5 | +constant.o \ | |
| 5 | 6 | diag_direct.o \ |
| 7 | +fftw_wrapper.o \ | |
| 6 | 8 | gvec.o \ |
| 7 | 9 | hamiltonian.o \ |
| 10 | +hartree.o \ | |
| 8 | 11 | io_vloc.o \ |
| 9 | 12 | k_point.o \ |
| 10 | 13 | lobpcg.o \ |
| 14 | +pp.o \ | |
| 11 | 15 | pwdft.o \ |
| 16 | +scf.o \ | |
| 12 | 17 | solver.o \ |
| 13 | 18 | stdin.o |
| 14 | 19 |
| @@ -18,12 +23,16 @@ stdin.o | ||
| 18 | 23 | all:pwdft.x |
| 19 | 24 | |
| 20 | 25 | .F90.o: |
| 21 | - $(FC) $(FFLAGS) -c $< | |
| 26 | + $(FC) $(FFLAGS) -I./libtetrabz/ -c $< | |
| 22 | 27 | |
| 23 | -pwdft.x:$(OBJS) | |
| 24 | - $(FC) $(OBJS) $(FFLAGS) $(LDFLAGS) -o $@ | |
| 28 | +pwdft.x:$(OBJS) tetra | |
| 29 | + $(FC) $(OBJS) $(FFLAGS) $(LDFLAGS) -L./libtetrabz/ -ltetrabz -o $@ | |
| 30 | + | |
| 31 | +tetra: | |
| 32 | + cd libtetrabz; make | |
| 25 | 33 | |
| 26 | 34 | clean: |
| 27 | 35 | rm -rf *.o *.mod *.x |
| 36 | + cd libtetrabz; make clean | |
| 28 | 37 | |
| 29 | 38 | include make.depend |
| @@ -3,19 +3,36 @@ module atm_spec | ||
| 3 | 3 | implicit none |
| 4 | 4 | ! |
| 5 | 5 | type atm_t |
| 6 | - integer :: ityp | |
| 7 | - character(256) :: elem | |
| 8 | - real(8) :: pos(3) | |
| 6 | + integer :: ityp !< Element type index starts from 1 | |
| 7 | + character(256) :: elem !< Element name | |
| 8 | + real(8) :: pos(3) !< Position in fractional coord. | |
| 9 | 9 | end type atm_t |
| 10 | 10 | ! |
| 11 | 11 | type spec_t |
| 12 | - character(256) :: elem | |
| 13 | - character(256) :: ps_file | |
| 12 | + character(256) :: & | |
| 13 | + & elem, & !< Element name | |
| 14 | + & ps_file !< Pseudopotential file name | |
| 15 | + real(8) :: & | |
| 16 | + & zion, & !< Ion charge | |
| 17 | + & zatom !< Nuclear charge | |
| 18 | + integer :: & | |
| 19 | + & mmax !< Number of radial grid for PseudoPot. | |
| 20 | + real(8),allocatable :: & | |
| 21 | + & psr(:), & !< Radial grid [Bohr] | |
| 22 | + & psV(:) !< V_ps [Htr] | |
| 14 | 23 | end type spec_t |
| 15 | 24 | ! |
| 16 | - integer,save :: nat, ntyp | |
| 17 | - real(8),save :: avec(3,3), bvec(3,3) | |
| 18 | - type(atm_t),allocatable,save :: atm(:) | |
| 19 | - type(spec_t),allocatable,save :: spec(:) | |
| 25 | + integer,save :: & | |
| 26 | + & nat, & !< Number of atoms | |
| 27 | + & ntyp !< Number of species (elements) | |
| 28 | + real(8),save :: & | |
| 29 | + & Vcell, & !< Unit cell volume [Bohr^3] | |
| 30 | + & nelec, & !< Number of electrons per u.c. | |
| 31 | + & avec(3,3), & !< Unit lattice vector [Bohr] | |
| 32 | + & bvec(3,3) !< Unit reciplocal lattice vector [Bohr^-1] | |
| 33 | + type(atm_t),allocatable,save :: & | |
| 34 | + & atm(:) !< (nat) Atom | |
| 35 | + type(spec_t),allocatable,save :: & | |
| 36 | + & spec(:) !< (ntyp) Species | |
| 20 | 37 | ! |
| 21 | 38 | end module atm_spec |
| @@ -0,0 +1,7 @@ | ||
| 1 | +module constant | |
| 2 | + ! | |
| 3 | + real(8),parameter :: pi = acos(-1.0d0) | |
| 4 | + real(8),parameter :: bohr2ang = 0.529177249d0 | |
| 5 | + real(8),parameter :: htr2ev = 27.21138456d0 | |
| 6 | + ! | |
| 7 | +end module constant |
| @@ -4,58 +4,55 @@ module diag_direct | ||
| 4 | 4 | ! |
| 5 | 5 | contains |
| 6 | 6 | ! |
| 7 | - subroutine direct(kvec,evec,eval) | |
| 7 | + subroutine direct(npw,kvec,evec,eval) | |
| 8 | 8 | ! |
| 9 | + use atm_spec, only : bvec | |
| 9 | 10 | use solver, only : nbnd |
| 10 | - use gvec, only : rfft, wfft | |
| 11 | - use io_vloc, only : Vloc | |
| 11 | + use gvec, only : g_rh, g_wf | |
| 12 | + use io_vloc, only : Vks | |
| 13 | + use fftw_wrapper, only : fft_r2g | |
| 12 | 14 | ! |
| 15 | + integer,intent(in) :: npw | |
| 13 | 16 | real(8),intent(in) :: kvec(3) |
| 14 | - complex(8),intent(out) :: evec(wfft%npw,nbnd) | |
| 15 | - complex(8),intent(out) :: eval(nbnd) | |
| 17 | + complex(8),intent(out) :: evec(npw,nbnd) | |
| 18 | + real(8),intent(out) :: eval(nbnd) | |
| 16 | 19 | ! |
| 17 | 20 | integer :: info, ipw, jpw, lwork, dmill(3) |
| 18 | - real(8) :: rwork(3*wfft%npw-2), eval_full(wfft%npw), kgv(3) | |
| 19 | - complex(8) :: ham(wfft%npw,wfft%npw), & | |
| 20 | - & VlocG(rfft%npw3(1), rfft%npw3(2), rfft%npw3(3)) | |
| 21 | + real(8) :: rwork(3*npw-2), eval_full(npw), kgv(3) | |
| 22 | + complex(8) :: ham(npw,npw), & | |
| 23 | + & VksG(g_rh%nft(1), g_rh%nft(2), g_rh%nft(3)) | |
| 21 | 24 | complex(8),allocatable :: work(:) |
| 22 | 25 | ! |
| 23 | - include 'fftw3.f' | |
| 24 | - integer(8) :: plan | |
| 25 | - ! | |
| 26 | 26 | ! Local potential term |
| 27 | 27 | ! |
| 28 | - call dfftw_plan_dft_3d(plan, rfft%npw3(1), rfft%npw3(2), rfft%npw3(3), Vloc, VlocG, & | |
| 29 | - & fftw_forward, fftw_estimate) | |
| 30 | - call dfftw_execute_dft(plan, Vloc, VlocG) | |
| 31 | - call dfftw_destroy_plan(plan) | |
| 28 | + call fft_r2G(Vks, VksG) | |
| 32 | 29 | ! |
| 33 | - do ipw = 1, wfft%npw | |
| 34 | - do jpw = 1, wfft%npw | |
| 35 | - dmill(1:3) = wfft%mill(1:3,jpw) - wfft%mill(1:3,ipw) | |
| 36 | - dmill(1:3) = modulo(dmill(1:3), rfft%npw3(1:3)) + 1 | |
| 37 | - ham(jpw,ipw) = VlocG(dmill(1), dmill(2), dmill(3)) | |
| 30 | + do ipw = 1, npw | |
| 31 | + do jpw = 1, npw | |
| 32 | + dmill(1:3) = g_wf%mill(1:3,g_wf%map(jpw)) - g_wf%mill(1:3,g_wf%map(ipw)) | |
| 33 | + dmill(1:3) = modulo(dmill(1:3), g_rh%nft(1:3)) + 1 | |
| 34 | + ham(jpw,ipw) = VksG(dmill(1), dmill(2), dmill(3)) | |
| 38 | 35 | end do |
| 39 | 36 | end do |
| 40 | 37 | ! |
| 41 | 38 | ! Kinetic energy term |
| 42 | 39 | ! |
| 43 | - do ipw = 1, wfft%npw | |
| 44 | - kgv(1:3) = kvec(1:3) + wfft%gv(1:3,ipw) | |
| 40 | + do ipw = 1, npw | |
| 41 | + kgv(1:3) = kvec(1:3) + matmul(bvec(1:3,1:3), dble(g_wf%mill(1:3,g_wf%map(ipw)))) | |
| 45 | 42 | ham(ipw,ipw) = ham(ipw,ipw) + 0.5d0 * dot_product(kgv,kgv) |
| 46 | 43 | end do |
| 47 | 44 | ! |
| 48 | 45 | lwork = -1 |
| 49 | 46 | allocate(work(1)) |
| 50 | - call zheev('V', 'U', wfft%npw, ham, wfft%npw, eval_full, work, lwork, rwork, info) | |
| 47 | + call zheev('V', 'U', npw, ham, npw, eval_full, work, lwork, rwork, info) | |
| 51 | 48 | lwork = nint(dble(work(1))) |
| 52 | 49 | deallocate(work) |
| 53 | 50 | allocate(work(lwork)) |
| 54 | - call zheev('V', 'U', wfft%npw, ham, wfft%npw, eval_full, work, lwork, rwork, info) | |
| 51 | + call zheev('V', 'U', npw, ham, npw, eval_full, work, lwork, rwork, info) | |
| 55 | 52 | deallocate(work) |
| 56 | 53 | ! |
| 57 | - eval( 1:nbnd) = eval_full( 1:nbnd) | |
| 58 | - evec(1:wfft%npw,1:nbnd) = ham(1:wfft%npw,1:nbnd) | |
| 54 | + eval( 1:nbnd) = eval_full(1:nbnd) | |
| 55 | + evec(1:npw,1:nbnd) = ham(1:npw,1:nbnd) | |
| 59 | 56 | ! |
| 60 | 57 | end subroutine direct |
| 61 | 58 | ! |
| @@ -0,0 +1,109 @@ | ||
| 1 | +module fftw_wrapper | |
| 2 | + ! | |
| 3 | + implicit none | |
| 4 | + ! | |
| 5 | + integer(8),save :: & | |
| 6 | + & plan_g2r, & !< FFTW plan for F(G)e^{iGr} -> f(r) (backward) | |
| 7 | + & plan_r2g !< FFTW plan for f(r)e^{-iGr} -> F(G) (forward) | |
| 8 | + ! | |
| 9 | + integer,allocatable,save :: & | |
| 10 | + & w2r(:) !< (g_wf%npw) g_wf%npw -> g_rh%nr | |
| 11 | + ! | |
| 12 | + complex(8),allocatable,save :: & | |
| 13 | + & fft_buffer(:) !< (g_rh%npw) FFT buffer | |
| 14 | + ! | |
| 15 | + include "fftw3.f" | |
| 16 | + ! | |
| 17 | + private plan_g2r, plan_r2g, fft_buffer | |
| 18 | + ! | |
| 19 | +contains | |
| 20 | + ! | |
| 21 | + subroutine init_fft() | |
| 22 | + ! | |
| 23 | + use gvec, only : g_rh, g_wf | |
| 24 | + ! | |
| 25 | + integer :: ipw, igv(3) | |
| 26 | + ! | |
| 27 | + allocate(fft_buffer(g_rh%npw)) | |
| 28 | + ! | |
| 29 | + call dfftw_plan_dft_3d(plan_G2r, g_rh%nft(1), g_rh%nft(2), g_rh%nft(3), & | |
| 30 | + & fft_buffer, fft_buffer, & | |
| 31 | + & fftw_backward, fftw_estimate) | |
| 32 | + ! | |
| 33 | + call dfftw_plan_dft_3d(plan_r2G, g_rh%nft(1), g_rh%nft(2), g_rh%nft(3), & | |
| 34 | + & fft_buffer, fft_buffer, & | |
| 35 | + & fftw_forward, fftw_estimate) | |
| 36 | + ! | |
| 37 | + allocate(w2r(g_wf%npw)) | |
| 38 | + do ipw = 1, g_wf%npw | |
| 39 | + igv(1:3) = g_wf%mill(1:3, g_wf%map(ipw)) | |
| 40 | + igv(1:3) = modulo(igv(1:3), g_rh%nft(1:3)) | |
| 41 | + w2r(ipw) = 1 + igv(1) + g_rh%nft(1)*(igv(2) + g_rh%nft(2)*igv(3)) | |
| 42 | + end do | |
| 43 | + ! | |
| 44 | + end subroutine init_fft | |
| 45 | + !> | |
| 46 | + !! v(r) e^{-iGr} -> V(G) | |
| 47 | + !! | |
| 48 | + subroutine fft_r2g(VlocR, VlocG) | |
| 49 | + ! | |
| 50 | + use gvec, only : g_rh | |
| 51 | + ! | |
| 52 | + real(8),intent(in) :: VlocR(g_rh%npw) | |
| 53 | + complex(8),intent(out) :: VlocG(g_rh%npw) | |
| 54 | + ! | |
| 55 | + fft_buffer(1:g_rh%npw) = VlocR(1:g_rh%npw) | |
| 56 | + call dfftw_execute_dft(plan_r2g, fft_buffer, fft_buffer) | |
| 57 | + VlocG(1:g_rh%npw) = fft_buffer(1:g_rh%npw) / dble(g_rh%nr) | |
| 58 | + ! | |
| 59 | + end subroutine fft_r2g | |
| 60 | + !> | |
| 61 | + !! V(G) e^{iGr} -> v(r) | |
| 62 | + !! | |
| 63 | + subroutine fft_g2r(VlocG, VlocR) | |
| 64 | + ! | |
| 65 | + use gvec, only : g_rh | |
| 66 | + ! | |
| 67 | + complex(8),intent(in) :: VlocG(g_rh%npw) | |
| 68 | + real(8),intent(out) :: VlocR(g_rh%npw) | |
| 69 | + ! | |
| 70 | + fft_buffer(1:g_rh%npw) = VlocG(1:g_rh%npw) | |
| 71 | + call dfftw_execute_dft(plan_g2r, fft_buffer, fft_buffer) | |
| 72 | + VlocR(1:g_rh%npw) = dble(fft_buffer(1:g_rh%npw)) | |
| 73 | + ! | |
| 74 | + end subroutine fft_g2r | |
| 75 | + !> | |
| 76 | + !! w(r) e^{-iGr} -> W(G) -> compress | |
| 77 | + !! | |
| 78 | + subroutine fft_r2g_w(wfR, wfG) | |
| 79 | + ! | |
| 80 | + use atm_spec, only : Vcell | |
| 81 | + use gvec, only : g_rh, g_wf | |
| 82 | + ! | |
| 83 | + complex(8),intent(in) :: wfR(g_rh%npw) | |
| 84 | + complex(8),intent(out) :: wfG(g_wf%npw) | |
| 85 | + ! | |
| 86 | + fft_buffer(1:g_rh%npw) = wfR(1:g_rh%npw) | |
| 87 | + call dfftw_execute_dft(plan_r2g, fft_buffer, fft_buffer) | |
| 88 | + wfG(1:g_wf%npw) = fft_buffer(w2r(1:g_wf%npw)) * sqrt(Vcell) / dble(g_rh%nr) | |
| 89 | + ! | |
| 90 | + end subroutine fft_r2g_w | |
| 91 | + !> | |
| 92 | + !! Uncompress -> W(G) e^{iGr} -> w(r) | |
| 93 | + !! | |
| 94 | + subroutine fft_g2r_w(wfG, wfR) | |
| 95 | + ! | |
| 96 | + use atm_spec, only : Vcell | |
| 97 | + use gvec, only : g_rh, g_wf | |
| 98 | + ! | |
| 99 | + complex(8),intent(in) :: wfG(g_wf%npw) | |
| 100 | + complex(8),intent(out) :: wfR(g_rh%npw) | |
| 101 | + ! | |
| 102 | + fft_buffer(1:g_rh%npw) = 0.0d0 | |
| 103 | + fft_buffer(w2r(1:g_wf%npw)) = wfG(1:g_wf%npw) | |
| 104 | + call dfftw_execute_dft(plan_g2r, fft_buffer, fft_buffer) | |
| 105 | + wfR(1:g_rh%npw) = fft_buffer(1:g_rh%npw) / sqrt(Vcell) | |
| 106 | + ! | |
| 107 | + end subroutine fft_g2r_w | |
| 108 | + ! | |
| 109 | +end module fftw_wrapper |
| @@ -3,26 +3,31 @@ module gvec | ||
| 3 | 3 | implicit none |
| 4 | 4 | ! |
| 5 | 5 | type fft |
| 6 | - integer :: npw | |
| 7 | - integer :: npw3(3) | |
| 8 | - integer,allocatable :: mill(:,:) | |
| 9 | - real(8),allocatable :: gv(:,:) | |
| 6 | + integer :: & | |
| 7 | + & nft(3), & !< FFT grid | |
| 8 | + & nr, & !< Number of r in whole grid, product(nft(1:3)) | |
| 9 | + & npw !< Number of PW inside sphere | |
| 10 | + integer,allocatable :: & | |
| 11 | + & map(:), & !< (npw) npw(sphere) -> nr(grid) mapper | |
| 12 | + & mill(:,:) !< (3,npw) Miller index | |
| 10 | 13 | end type fft |
| 11 | 14 | ! |
| 12 | - type(fft),save :: rfft | |
| 13 | - type(fft),save :: wfft | |
| 15 | + type(fft),save :: g_rh | |
| 16 | + type(fft),save :: g_wf | |
| 14 | 17 | ! |
| 15 | 18 | contains |
| 16 | 19 | ! |
| 17 | 20 | subroutine setup_gvec(xfft,g2cut) |
| 18 | 21 | ! |
| 22 | + use constant, only : pi | |
| 19 | 23 | use atm_spec, only : avec, bvec |
| 20 | 24 | ! |
| 21 | 25 | real(8),intent(in) :: g2cut |
| 22 | 26 | type(fft),intent(out) :: xfft |
| 23 | 27 | ! |
| 24 | 28 | integer :: ii, i1, i2, i3, nmax3(3), nmax |
| 25 | - real(8) :: pi = acos(-1.0d0), norm, gv0(3), g2 | |
| 29 | + real(8) :: norm, gv0(3), g2 | |
| 30 | + integer,allocatable :: mill0(:,:) | |
| 26 | 31 | ! |
| 27 | 32 | do ii = 1, 3 |
| 28 | 33 | norm = sqrt(dot_product(avec(1:3,ii), avec(1:3,ii))) |
| @@ -30,33 +35,57 @@ contains | ||
| 30 | 35 | end do |
| 31 | 36 | ! |
| 32 | 37 | nmax = product(nmax3(1:3)*2+1) |
| 33 | - allocate(xfft%gv(3,nmax), xfft%mill(3,nmax)) | |
| 38 | + allocate(mill0(3,nmax)) | |
| 34 | 39 | ! |
| 35 | 40 | xfft%npw = 0 |
| 36 | - do i1 = -nmax3(1), nmax3(1) | |
| 41 | + do i3 = -nmax3(3), nmax3(3) | |
| 37 | 42 | do i2 = -nmax3(2), nmax3(2) |
| 38 | - do i3 = -nmax3(3), nmax3(3) | |
| 43 | + do i1 = -nmax3(1), nmax3(1) | |
| 39 | 44 | gv0(1:3) = matmul(bvec(1:3,1:3), dble((/i1,i2,i3/))) |
| 40 | 45 | g2 = dot_product(gv0,gv0) |
| 41 | 46 | if(g2 < g2cut) then |
| 42 | 47 | xfft%npw = xfft%npw + 1 |
| 43 | - xfft%mill(1:3,xfft%npw) = (/i1,i2,i3/) | |
| 44 | - xfft%gv(1:3,xfft%npw) = gv0(1:3) | |
| 48 | + mill0(1:3,xfft%npw) = (/i1,i2,i3/) | |
| 45 | 49 | end if |
| 46 | 50 | end do |
| 47 | 51 | end do |
| 48 | 52 | end do |
| 49 | 53 | ! |
| 50 | - write(*,*) " Numver of PW : ", xfft%npw | |
| 54 | + write(*,*) " Numver of PW inside sphere : ", xfft%npw | |
| 51 | 55 | ! |
| 52 | 56 | ! Find FFT grid |
| 53 | 57 | ! |
| 54 | 58 | do ii = 1, 3 |
| 55 | - xfft%npw3(ii) = maxval(xfft%mill(ii,1:xfft%npw))*2 + 1 | |
| 56 | - call base2357(xfft%npw3(ii)) | |
| 59 | + xfft%nft(ii) = maxval(xfft%mill(ii,1:xfft%npw))*2 + 1 | |
| 60 | + call base2357(xfft%nft(ii)) | |
| 57 | 61 | end do |
| 58 | 62 | ! |
| 59 | - write(*,*) " FFT grid : ", xfft%npw3(1:3) | |
| 63 | + write(*,*) " FFT grid : ", xfft%nft(1:3) | |
| 64 | + xfft%nr = product(xfft%nft(1:3)) | |
| 65 | + write(*,*) " Numver of PW in grid : ", xfft%nr | |
| 66 | + allocate(xfft%mill(3,xfft%nr), xfft%map(xfft%npw)) | |
| 67 | + ! | |
| 68 | + ! Whole grid : Miller index | |
| 69 | + ! | |
| 70 | + ii = 0 | |
| 71 | + do i3 = 0, xfft%nft(3) - 1 | |
| 72 | + do i2 = 0, xfft%nft(2) - 1 | |
| 73 | + do i1 = 0, xfft%nft(1) - 1 | |
| 74 | + ii = ii + 1 | |
| 75 | + xfft%mill(1:3,ii) = modulo((/i1, i2, i3/) + xfft%nft(1:3)/2, xfft%nft(1:3)) & | |
| 76 | + & - xfft%nft(1:3)/2 | |
| 77 | + end do | |
| 78 | + end do | |
| 79 | + end do | |
| 80 | + ! | |
| 81 | + ! Mapper | |
| 82 | + ! | |
| 83 | + do ii = 1, xfft%npw | |
| 84 | + mill0(1:3,ii) = modulo(mill0(1:3,ii), xfft%nft(1:3)) | |
| 85 | + xfft%map(ii) = 1 + mill0(1,ii) + xfft%nft(1)*(mill0(2,ii) + xfft%nft(2)*mill0(3,ii)) | |
| 86 | + end do | |
| 87 | + ! | |
| 88 | + deallocate(mill0) | |
| 60 | 89 | ! |
| 61 | 90 | end subroutine setup_gvec |
| 62 | 91 | ! |
| @@ -6,25 +6,36 @@ contains | ||
| 6 | 6 | ! |
| 7 | 7 | subroutine h_psi(kvec,psi, hpsi) |
| 8 | 8 | ! |
| 9 | - use gvec, only : wfft | |
| 9 | + use gvec, only : g_wf, g_rh | |
| 10 | 10 | use solver, only : nbnd |
| 11 | + use fftw_wrapper, only : fft_g2r_w, fft_r2g_w | |
| 12 | + use io_vloc, only : Vks | |
| 13 | + use atm_spec, only : bvec | |
| 11 | 14 | ! |
| 12 | 15 | real(8),intent(in) :: kvec(3) |
| 13 | - complex(8),intent(in) :: psi(wfft%npw,nbnd) | |
| 14 | - complex(8),intent(out) :: hpsi(wfft%npw,nbnd) | |
| 16 | + complex(8),intent(in) :: psi(g_wf%npw,nbnd) | |
| 17 | + complex(8),intent(out) :: hpsi(g_wf%npw,nbnd) | |
| 15 | 18 | ! |
| 16 | - integer :: ipw | |
| 19 | + integer :: ipw, ibnd | |
| 17 | 20 | real(8) :: kgv(3) |
| 21 | + complex(8) :: psir(g_rh%nr) | |
| 18 | 22 | ! |
| 19 | - hpsi(1:wfft%npw,1:nbnd) = 0.0d0 | |
| 23 | + ! Local potential | |
| 24 | + ! | |
| 25 | + do ibnd = 1, nbnd | |
| 26 | + call fft_g2r_w(psi(1:g_wf%npw,ibnd), psir) | |
| 27 | + psir(1:g_rh%nr) = psir(1:g_rh%nr) * Vks(1:g_rh%nr) | |
| 28 | + call fft_r2g_w(psir, hpsi(1:g_wf%npw,ibnd)) | |
| 29 | + end do | |
| 20 | 30 | ! |
| 21 | 31 | ! Kinetic energy term |
| 22 | 32 | ! |
| 23 | - do ipw = 1, wfft%npw | |
| 24 | - kgv(1:3) = kvec(1:3) + wfft%gv(1:3,ipw) | |
| 25 | - hpsi(ipw,1:nbnd) = 0.5d0 * dot_product(kgv,kgv) * psi(ipw,1:nbnd) | |
| 33 | + do ipw = 1, g_wf%npw | |
| 34 | + kgv(1:3) = kvec(1:3) + matmul(bvec(1:3,1:3), dble(g_wf%mill(1:3,g_wf%map(ipw)))) | |
| 35 | + hpsi(ipw,1:nbnd) = hpsi(ipw,1:nbnd) & | |
| 36 | + & + 0.5d0 * dot_product(kgv,kgv) * psi(ipw,1:nbnd) | |
| 26 | 37 | end do |
| 27 | - ! | |
| 38 | + ! | |
| 28 | 39 | end subroutine h_psi |
| 29 | 40 | ! |
| 30 | 41 | end module hamiltonian |
| @@ -0,0 +1,78 @@ | ||
| 1 | +module hartree | |
| 2 | + ! | |
| 3 | + implicit none | |
| 4 | + ! | |
| 5 | +contains | |
| 6 | + ! | |
| 7 | + subroutine hartree_pot(Vloc) | |
| 8 | + ! | |
| 9 | + use constant, only : pi | |
| 10 | + use gvec, only : g_rh | |
| 11 | + use atm_spec, only : bvec | |
| 12 | + use io_vloc, only : rho | |
| 13 | + use fftw_wrapper, only : fft_g2r, fft_r2g | |
| 14 | + ! | |
| 15 | + real(8),intent(inout) :: Vloc(g_rh%nr) | |
| 16 | + ! | |
| 17 | + integer :: ir | |
| 18 | + real(8) :: g3(3), VH(g_rh%nr) | |
| 19 | + complex(8) :: rhog(g_rh%nr) | |
| 20 | + ! | |
| 21 | + call fft_r2G(rho, rhoG) | |
| 22 | + ! | |
| 23 | + ! G = 0 : Compensation to the ionic potential | |
| 24 | + ! | |
| 25 | + rhog(1) = 0.0d0 | |
| 26 | + ! | |
| 27 | + do ir = 2, g_rh%nr | |
| 28 | + g3(1:3) = matmul(bvec(1:3,1:3), dble(g_rh%mill(1:3,ir))) | |
| 29 | + rhog(ir) = 4.0d0 * pi * rhog(ir) / dot_product(g3(1:3),g3(1:3)) | |
| 30 | + end do | |
| 31 | + ! | |
| 32 | + call fft_G2r(rhoG, VH) | |
| 33 | + ! | |
| 34 | + Vloc(1:g_rh%nr) = Vloc(1:g_rh%nr) + VH(1:g_rh%nr) | |
| 35 | + ! | |
| 36 | + end subroutine hartree_pot | |
| 37 | + ! | |
| 38 | + subroutine xc_pot(Vloc) | |
| 39 | + ! | |
| 40 | + use constant, only : pi | |
| 41 | + use io_vloc, only : rho | |
| 42 | + use gvec, only : g_rh | |
| 43 | + ! | |
| 44 | + real(8),intent(inout) :: Vloc(g_rh%nr) | |
| 45 | + ! | |
| 46 | + integer :: ir | |
| 47 | + real(8) :: rs, exc, Vxc | |
| 48 | + ! | |
| 49 | + do ir = 1, g_rh%nr | |
| 50 | + ! | |
| 51 | + if(rho(ir) > 1.0d-10) then | |
| 52 | + ! | |
| 53 | + rs = (3.0d0 / (4.0d0 * pi * rho(ir)))**(1.0d0/3.0d0) | |
| 54 | + ! | |
| 55 | + if(rs < 1.0d0) then | |
| 56 | + exc = -3.0d0 / (4.0d0*pi) * (9.0d0*pi/4)**(1.0d0/3.0d0) / rs & | |
| 57 | + & - 0.0480d0 + 0.031d0*log(rs) - 0.0116d0*rs + 0.0020d0*rs*log(rs) | |
| 58 | + ! | |
| 59 | + vxc = exc -1.0d0 / (4.0d0*pi) * (9.0d0*pi/4)**(1.0d0/3.0d0) / rs**2 & | |
| 60 | + & -0.0096d0*rs + 0.031d0 + 0.002d0*rs*log(rs) | |
| 61 | + else | |
| 62 | + exc = -3.0d0 / (4.0d0*pi) * (9.0d0*pi/4)**(1.0d0/3.0d0) / rs & | |
| 63 | + & - 0.1423d0 / (1.0d0 + 1.0529d0*sqrt(rs) + 0.3334d0*rs) | |
| 64 | + ! | |
| 65 | + vxc = exc -1.0d0 / (4.0d0*pi) * (9.0d0*pi/4)**(1.0d0/3.0d0) / rs**2 & | |
| 66 | + & - 0.0474333d0*(0.3334d0*rs + 0.52645*sqrt(rs)) & | |
| 67 | + & /(1.0d0 + 1.0529d0*sqrt(rs) + 0.3334d0*rs)**2 | |
| 68 | + end if | |
| 69 | + ! | |
| 70 | + Vloc(ir) = Vloc(ir) + vxc | |
| 71 | + ! | |
| 72 | + end if | |
| 73 | + ! | |
| 74 | + end do | |
| 75 | + ! | |
| 76 | + end subroutine xc_pot | |
| 77 | + ! | |
| 78 | +end module hartree |
| @@ -2,63 +2,155 @@ module io_vloc | ||
| 2 | 2 | ! |
| 3 | 3 | implicit none |
| 4 | 4 | ! |
| 5 | - complex(8),allocatable :: Vloc(:,:,:) | |
| 5 | + real(8),allocatable :: & | |
| 6 | + & Vks(:), & !< (g_rh%nr) Kohn-Sham potential [Htr] | |
| 7 | + & Vps(:), & !< (g_rh%nr) Pseudopotential [Htr] | |
| 8 | + & rho(:) !< (g_rh%nr) Charge density | |
| 6 | 9 | ! |
| 7 | 10 | contains |
| 8 | 11 | ! |
| 9 | - subroutine read_vloc() | |
| 12 | + subroutine read_vks() | |
| 10 | 13 | ! |
| 14 | + use constant, only : pi, htr2ev | |
| 11 | 15 | use atm_spec, only : nat, atm, bvec, avec |
| 12 | - use gvec, only : rfft | |
| 16 | + use gvec, only : g_rh | |
| 13 | 17 | ! |
| 14 | 18 | integer :: itemp(3), fi = 10, iat |
| 15 | 19 | character(256) :: ctemp |
| 16 | - real(8) :: avec0(3,3), pi = acos(-1.0d0), & | |
| 17 | - & Vloc0(1:rfft%npw3(1)+1,1:rfft%npw3(2)+1,1:rfft%npw3(3)+1) | |
| 20 | + real(8) :: avec0(3,3), & | |
| 21 | + & Vks0(1:g_rh%nft(1)+1,1:g_rh%nft(2)+1,1:g_rh%nft(3)+1) | |
| 18 | 22 | ! |
| 19 | - open(fi, file = "vloc.xsf") | |
| 23 | + open(fi, file = "vks.xsf") | |
| 20 | 24 | ! |
| 21 | 25 | read(fi,*) ctemp |
| 22 | 26 | read(fi,*) ctemp |
| 23 | 27 | read(fi,*) avec0(1:3,1:3) |
| 24 | 28 | avec0(1:3,1:3) = avec0(1:3,1:3) / 0.529177249d0 |
| 25 | 29 | if(any(abs(avec0(1:3,1:3)-avec(1:3,1:3)) > 1.0d-3)) then |
| 26 | - write(*,*) "Error in read_vloc" | |
| 30 | + write(*,*) "Error in read_vks" | |
| 27 | 31 | write(*,*) "Direct lattice vector is different." |
| 28 | - stop 'error in read_vloc' | |
| 32 | + stop 'error in read_vks' | |
| 29 | 33 | end if |
| 30 | 34 | read(fi,*) ctemp |
| 31 | 35 | read(fi,*) itemp(1:2) |
| 32 | 36 | if(nat /= itemp(1)) then |
| 33 | - write(*,*) "Error in read_vloc" | |
| 37 | + write(*,*) "Error in read_vks" | |
| 34 | 38 | write(*,*) "Number of atoms is different." |
| 35 | - stop 'error in read_vloc' | |
| 39 | + stop 'error in read_vks' | |
| 36 | 40 | end if |
| 37 | 41 | do iat = 1, nat |
| 38 | 42 | read(fi,*) ctemp, avec0(1:3,1) |
| 39 | 43 | avec0(1:3,1) = avec0(1:3,1) / 0.529177249d0 |
| 40 | 44 | avec0(1:3,1) = matmul(avec0(1:3,1), bvec(1:3,1:3)) / (2.0d0*pi) |
| 41 | 45 | if(any(abs(avec0(1:3,1)-atm(iat)%pos(1:3)) > 1.0d-3)) then |
| 42 | - write(*,*) "Error in read_vloc" | |
| 46 | + write(*,*) "Error in read_vks" | |
| 43 | 47 | write(*,*) "Position of atom ", iat, " is different." |
| 44 | - stop 'error in read_vloc' | |
| 48 | + stop 'error in read_vks' | |
| 45 | 49 | end if |
| 46 | 50 | end do |
| 47 | 51 | read(fi,*) ctemp |
| 48 | 52 | read(fi,*) ctemp |
| 49 | 53 | read(fi,*) ctemp |
| 50 | 54 | read(fi,*) itemp(1:3) |
| 51 | - if(any(itemp(1:3) /= rfft%npw3(1:3)+1)) then | |
| 52 | - write(*,*) "Error in read_vloc" | |
| 55 | + if(any(itemp(1:3) /= g_rh%nft(1:3)+1)) then | |
| 56 | + write(*,*) "Error in read_vks" | |
| 53 | 57 | write(*,*) "FFT grid is different." |
| 54 | - stop 'error in read_vloc' | |
| 58 | + stop 'error in read_vks' | |
| 55 | 59 | end if |
| 56 | 60 | read(fi,*) avec0(1:3,1) |
| 57 | 61 | read(fi,*) avec0(1:3,1:3) |
| 58 | - read(fi,*) Vloc0(1:itemp(1),1:itemp(2),1:itemp(3)) | |
| 59 | - Vloc( 1:rfft%npw3(1),1:rfft%npw3(2),1:rfft%npw3(3)) & | |
| 60 | - & = Vloc0(1:rfft%npw3(1),1:rfft%npw3(2),1:rfft%npw3(3)) | |
| 62 | + read(fi,*) Vks0(1:itemp(1),1:itemp(2),1:itemp(3)) | |
| 63 | + Vks(1:g_rh%nr) = reshape(Vks0(1:g_rh%nft(1),1:g_rh%nft(2),1:g_rh%nft(3)), (/g_rh%nr/)) | |
| 61 | 64 | ! |
| 62 | - end subroutine read_vloc | |
| 65 | + write(*,*) " Average potential [eV] : ", & | |
| 66 | + & sum(Vks(1:g_rh%nr)) / dble(g_rh%nr) | |
| 67 | + Vks(1:g_rh%nr) = Vks(1:g_rh%nr) / htr2ev | |
| 68 | + ! | |
| 69 | + end subroutine read_vks | |
| 70 | + ! | |
| 71 | + subroutine generate_vps() | |
| 72 | + ! | |
| 73 | + use constant, only : pi | |
| 74 | + use gvec, only : g_rh | |
| 75 | + use atm_spec, only : bvec, spec, atm, nat, ntyp, Vcell | |
| 76 | + use fftw_wrapper, only : fft_g2r | |
| 77 | + ! | |
| 78 | + integer :: jtyp, iat, nat2, ipw | |
| 79 | + real(8) :: prod(nat), pos2(3,nat), gv(3), ctail, glen, dr, & | |
| 80 | + & frmfac(g_rh%nr) | |
| 81 | + complex(8) :: strfac(g_rh%nr), VpsG(g_rh%nr) | |
| 82 | + real(8),allocatable :: sinc(:) | |
| 83 | + ! | |
| 84 | + VpsG(1:g_rh%nr) = 0.0d0 | |
| 85 | + ! | |
| 86 | + do jtyp = 1, ntyp | |
| 87 | + ! | |
| 88 | + nat2 = 0 | |
| 89 | + do iat = 1, nat | |
| 90 | + if(atm(iat)%ityp == jtyp) then | |
| 91 | + nat2 = nat2 + 1 | |
| 92 | + pos2(1:3,nat2) = atm(iat)%pos(1:3) | |
| 93 | + end if | |
| 94 | + end do | |
| 95 | + ! | |
| 96 | + ! Structure factor | |
| 97 | + ! | |
| 98 | + do ipw = 1, g_rh%nr | |
| 99 | + prod(1:nat2) = 2.0d0 * pi * matmul(dble(g_rh%mill(1:3,ipw)),pos2(1:3,1:nat2)) | |
| 100 | + strfac(ipw) = sum(exp(cmplx(0.0d0, prod(1:nat), 8))) / Vcell | |
| 101 | + end do | |
| 102 | + ! | |
| 103 | + ! Form factor | |
| 104 | + ! | |
| 105 | + allocate(sinc(spec(jtyp)%mmax)) | |
| 106 | + dr = spec(jtyp)%psr(spec(jtyp)%mmax) / dble(spec(jtyp)%mmax - 1) | |
| 107 | + ! | |
| 108 | + ! G = 0 : Compensation to the Hartree potential | |
| 109 | + ! | |
| 110 | + ctail = 0.5d0 * spec(jtyp)%Zion * spec(jtyp)%psr(spec(jtyp)%mmax)**2 | |
| 111 | + ! | |
| 112 | + sinc(1:spec(jtyp)%mmax) = dr | |
| 113 | + sinc(1 ) = dr * 0.5d0 | |
| 114 | + sinc(spec(jtyp)%mmax) = dr * 0.5d0 | |
| 115 | + ! | |
| 116 | + frmfac(1) = sum( sinc(1:spec(jtyp)%mmax) & | |
| 117 | + & * spec(jtyp)%psr(1:spec(jtyp)%mmax)**2 & | |
| 118 | + & * spec(jtyp)%psV(1:spec(jtyp)%mmax)) & | |
| 119 | + & + ctail | |
| 120 | + frmfac(1) = 4.0d0 * pi * frmfac(1) | |
| 121 | + ! | |
| 122 | + ! G /= 0 | |
| 123 | + ! | |
| 124 | + do ipw = 2, g_rh%nr | |
| 125 | + ! | |
| 126 | + gv(1:3) = matmul(bvec(1:3,1:3), dble(g_rh%mill(1:3,ipw))) | |
| 127 | + glen = sqrt(dot_product(gv(1:3),gv(1:3))) | |
| 128 | + sinc(1:spec(jtyp)%mmax) = glen*spec(jtyp)%psr(1:spec(jtyp)%mmax) | |
| 129 | + ! | |
| 130 | + ctail = - spec(jtyp)%Zion * cos(sinc(spec(jtyp)%mmax)) / glen**2 | |
| 131 | + ! | |
| 132 | + sinc(2:spec(jtyp)%mmax) = sin(sinc(1:spec(jtyp)%mmax)) & | |
| 133 | + & / sinc( 1:spec(jtyp)%mmax) & | |
| 134 | + & * dr | |
| 135 | + sinc(1 ) = dr * 0.5d0 | |
| 136 | + sinc(spec(jtyp)%mmax) = sinc(spec(jtyp)%mmax) * 0.5d0 | |
| 137 | + ! | |
| 138 | + frmfac(ipw) = sum( sinc(1:spec(jtyp)%mmax) & | |
| 139 | + & * spec(jtyp)%psr(1:spec(jtyp)%mmax)**2 & | |
| 140 | + & * spec(jtyp)%psV(1:spec(jtyp)%mmax)) & | |
| 141 | + & + ctail | |
| 142 | + frmfac(ipw) = 4.0d0 * pi * frmfac(ipw) | |
| 143 | + ! | |
| 144 | + end do | |
| 145 | + ! | |
| 146 | + deallocate(sinc) | |
| 147 | + ! | |
| 148 | + VpsG(1:g_rh%nr) = VpsG(1:g_rh%nr) + strfac(1:g_rh%nr) * frmfac(1:g_rh%nr) | |
| 149 | + ! | |
| 150 | + end do | |
| 151 | + ! | |
| 152 | + call fft_g2r(VpsG, Vps) | |
| 153 | + ! | |
| 154 | + end subroutine generate_vps | |
| 63 | 155 | ! |
| 64 | 156 | end module io_vloc |
| @@ -2,7 +2,37 @@ module k_point | ||
| 2 | 2 | ! |
| 3 | 3 | implicit none |
| 4 | 4 | ! |
| 5 | - integer :: nk, kgrd(3) | |
| 6 | - real(8),allocatable :: kvec(:,:) | |
| 5 | + integer,save :: nk | |
| 6 | + integer,save :: kgrd(3) | |
| 7 | + integer,allocatable,save :: tetra(:,:) | |
| 8 | + real(8),allocatable,save :: kvec(:,:) | |
| 9 | + ! | |
| 10 | +contains | |
| 11 | + ! | |
| 12 | + subroutine ksum_rho() | |
| 13 | + ! | |
| 14 | + use atm_spec, only : bvec, nelec | |
| 15 | + use solver, only : nbnd, ef, eval, evec | |
| 16 | + use fftw_wrapper, only : fft_g2r_w | |
| 17 | + use io_vloc, only : rho | |
| 18 | + use gvec, only : g_rh, g_wf | |
| 19 | + use libtetrabz, only : libtetrabz_fermieng | |
| 20 | + ! | |
| 21 | + integer :: ik, ibnd | |
| 22 | + real(8) :: occ(nbnd,nk) | |
| 23 | + complex(8) :: psir(g_rh%nr) | |
| 24 | + ! | |
| 25 | + CALL libtetrabz_fermieng(2,bvec,nbnd,kgrd,eval,kgrd,occ,ef,nelec*0.5d0) | |
| 26 | + ! | |
| 27 | + rho(1:g_rh%nr) = 0.0d0 | |
| 28 | + do ik = 1, nk | |
| 29 | + do ibnd = 1, nbnd | |
| 30 | + call fft_g2r_w(evec(1:g_wf%npw,ibnd,ik), psir) | |
| 31 | + rho(1:g_rh%nr) = rho(1:g_rh%nr) & | |
| 32 | + & + dble(conjg(psir(1:g_rh%nr))*psir(1:g_rh%nr))*occ(ibnd,ik)*2.0d0 | |
| 33 | + end do | |
| 34 | + end do | |
| 35 | + ! | |
| 36 | + end subroutine ksum_rho | |
| 7 | 37 | ! |
| 8 | 38 | end module k_point |
| @@ -0,0 +1,40 @@ | ||
| 1 | +include ../../make.inc | |
| 2 | + | |
| 3 | +OBJS = \ | |
| 4 | +libtetrabz.o \ | |
| 5 | +libtetrabz_dbldelta_mod.o \ | |
| 6 | +libtetrabz_dblstep_mod.o \ | |
| 7 | +libtetrabz_dos_mod.o \ | |
| 8 | +libtetrabz_fermigr_mod.o \ | |
| 9 | +libtetrabz_occ_mod.o \ | |
| 10 | +libtetrabz_polcmplx_mod.o \ | |
| 11 | +libtetrabz_polstat_mod.o \ | |
| 12 | +libtetrabz_common.o | |
| 13 | + | |
| 14 | +.SUFFIXES : | |
| 15 | +.SUFFIXES : .o .F90 | |
| 16 | + | |
| 17 | +libtetrabz.a:$(OBJS) | |
| 18 | + ar cr $@ $(OBJS) | |
| 19 | + | |
| 20 | +.F90.o: | |
| 21 | + $(FC) $(FFLAGS) -c $< | |
| 22 | + | |
| 23 | +clean: | |
| 24 | + rm -f *.a *.o *.mod | |
| 25 | + | |
| 26 | +libtetrabz.o:libtetrabz_polcmplx_mod.o | |
| 27 | +libtetrabz.o:libtetrabz_fermigr_mod.o | |
| 28 | +libtetrabz.o:libtetrabz_polstat_mod.o | |
| 29 | +libtetrabz.o:libtetrabz_dbldelta_mod.o | |
| 30 | +libtetrabz.o:libtetrabz_dblstep_mod.o | |
| 31 | +libtetrabz.o:libtetrabz_dos_mod.o | |
| 32 | +libtetrabz.o:libtetrabz_occ_mod.o | |
| 33 | +libtetrabz_dbldelta_mod.o:libtetrabz_common.o | |
| 34 | +libtetrabz_dblstep_mod.o:libtetrabz_common.o | |
| 35 | +libtetrabz_dos_mod.o:libtetrabz_common.o | |
| 36 | +libtetrabz_fermigr_mod.o:libtetrabz_common.o | |
| 37 | +libtetrabz_occ_mod.o:libtetrabz_common.o | |
| 38 | +libtetrabz_polcmplx_mod.o:libtetrabz_common.o | |
| 39 | +libtetrabz_polstat_mod.o:libtetrabz_common.o | |
| 40 | + |
| @@ -0,0 +1,35 @@ | ||
| 1 | +! | |
| 2 | +! Copyright (c) 2014 Mitsuaki Kawamura | |
| 3 | +! | |
| 4 | +! Permission is hereby granted, free of charge, to any person obtaining a | |
| 5 | +! copy of this software and associated documentation files (the | |
| 6 | +! "Software"), to deal in the Software without restriction, including | |
| 7 | +! without limitation the rights to use, copy, modify, merge, publish, | |
| 8 | +! distribute, sublicense, and/or sell copies of the Software, and to | |
| 9 | +! permit persons to whom the Software is furnished to do so, subject to | |
| 10 | +! the following conditions: | |
| 11 | +! | |
| 12 | +! The above copyright notice and this permission notice shall be included | |
| 13 | +! in all copies or substantial portions of the Software. | |
| 14 | +! | |
| 15 | +! THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS | |
| 16 | +! OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF | |
| 17 | +! MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. | |
| 18 | +! IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY | |
| 19 | +! CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, | |
| 20 | +! TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE | |
| 21 | +! SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE. | |
| 22 | +! | |
| 23 | +MODULE libtetrabz | |
| 24 | + ! | |
| 25 | + USE libtetrabz_occ_mod, ONLY : libtetrabz_occ | |
| 26 | + USE libtetrabz_occ_mod, ONLY : libtetrabz_fermieng | |
| 27 | + USE libtetrabz_dos_mod, ONLY : libtetrabz_dos | |
| 28 | + USE libtetrabz_dos_mod, ONLY : libtetrabz_intdos | |
| 29 | + USE libtetrabz_dblstep_mod, ONLY : libtetrabz_dblstep | |
| 30 | + USE libtetrabz_dbldelta_mod, ONLY : libtetrabz_dbldelta | |
| 31 | + USE libtetrabz_polstat_mod, ONLY : libtetrabz_polstat | |
| 32 | + USE libtetrabz_fermigr_mod, ONLY : libtetrabz_fermigr | |
| 33 | + USE libtetrabz_polcmplx_mod, ONLY : libtetrabz_polcmplx | |
| 34 | + ! | |
| 35 | +END MODULE libtetrabz |
| @@ -0,0 +1,726 @@ | ||
| 1 | +! | |
| 2 | +! Copyright (c) 2014 Mitsuaki Kawamura | |
| 3 | +! | |
| 4 | +! Permission is hereby granted, free of charge, to any person obtaining a | |
| 5 | +! copy of this software and associated documentation files (the | |
| 6 | +! "Software"), to deal in the Software without restriction, including | |
| 7 | +! without limitation the rights to use, copy, modify, merge, publish, | |
| 8 | +! distribute, sublicense, and/or sell copies of the Software, and to | |
| 9 | +! permit persons to whom the Software is furnished to do so, subject to | |
| 10 | +! the following conditions: | |
| 11 | +! | |
| 12 | +! The above copyright notice and this permission notice shall be included | |
| 13 | +! in all copies or substantial portions of the Software. | |
| 14 | +! | |
| 15 | +! THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS | |
| 16 | +! OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF | |
| 17 | +! MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. | |
| 18 | +! IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY | |
| 19 | +! CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, | |
| 20 | +! TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE | |
| 21 | +! SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE. | |
| 22 | +! | |
| 23 | +MODULE libtetrabz_common | |
| 24 | + ! | |
| 25 | + IMPLICIT NONE | |
| 26 | + ! | |
| 27 | + PRIVATE | |
| 28 | + PUBLIC libtetrabz_initialize, libtetrabz_sort, libtetrabz_interpol_indx, & | |
| 29 | + & libtetrabz_tsmall_a1, libtetrabz_tsmall_b1, libtetrabz_tsmall_b2, libtetrabz_tsmall_b3, & | |
| 30 | + & libtetrabz_tsmall_c1, libtetrabz_tsmall_c2, libtetrabz_tsmall_c3, & | |
| 31 | + & libtetrabz_triangle_a1, libtetrabz_triangle_b1, & | |
| 32 | + & libtetrabz_triangle_b2, libtetrabz_triangle_c1, & | |
| 33 | + & libtetrabz_mpisum_d, libtetrabz_mpisum_dv, libtetrabz_mpisum_zv | |
| 34 | + ! | |
| 35 | +CONTAINS | |
| 36 | +! | |
| 37 | +! define shortest diagonal line & define type of tetragonal | |
| 38 | +! | |
| 39 | +SUBROUTINE libtetrabz_initialize(ltetra,nge,ngw,bvec,linterpol,wlsm,nk_local,nt_local,nkBZ,ik_global,ik_local,kvec,comm) | |
| 40 | + ! | |
| 41 | + IMPLICIT NONE | |
| 42 | + ! | |
| 43 | + INTEGER,INTENT(IN) :: ltetra, nge(3), ngw(3) | |
| 44 | + REAL(8),INTENT(IN) :: bvec(3,3) | |
| 45 | + LOGICAL,INTENT(OUT) :: linterpol | |
| 46 | + REAL(8),INTENT(OUT) :: wlsm(4,20) | |
| 47 | + INTEGER,INTENT(OUT) :: nk_local, nt_local, nkBZ | |
| 48 | + INTEGER,INTENT(OUT),ALLOCATABLE :: ik_global(:,:), ik_local(:,:) | |
| 49 | + REAL(8),INTENT(OUT),ALLOCATABLE :: kvec(:,:) | |
| 50 | + INTEGER,INTENT(IN),OPTIONAL :: comm | |
| 51 | + ! | |
| 52 | + INTEGER :: itype, i1, i2, i3, it, divvec(4,4), ivvec0(4), ivvec(3,20,6) | |
| 53 | + REAL(8) :: l(4), bvec2(3,3), bvec3(3,4) | |
| 54 | + ! | |
| 55 | + nkBZ = PRODUCT(nge(1:3)) | |
| 56 | + linterpol = .NOT. ALL(nge(1:3) == ngw(1:3)) | |
| 57 | + ! | |
| 58 | + DO i1 = 1, 3 | |
| 59 | + bvec2(1:3,i1) = bvec(1:3,i1) / DBLE(nge(i1)) | |
| 60 | + END DO | |
| 61 | + ! | |
| 62 | + bvec3(1:3,1) = -bvec2(1:3,1) + bvec2(1:3,2) + bvec2(1:3,3) | |
| 63 | + bvec3(1:3,2) = bvec2(1:3,1) - bvec2(1:3,2) + bvec2(1:3,3) | |
| 64 | + bvec3(1:3,3) = bvec2(1:3,1) + bvec2(1:3,2) - bvec2(1:3,3) | |
| 65 | + bvec3(1:3,4) = bvec2(1:3,1) + bvec2(1:3,2) + bvec2(1:3,3) | |
| 66 | + ! | |
| 67 | + ! length of delta bvec | |
| 68 | + ! | |
| 69 | + DO i1 = 1, 4 | |
| 70 | + l(i1) = DOT_PRODUCT(bvec3(1:3,i1),bvec3(1:3,i1)) | |
| 71 | + END DO | |
| 72 | + ! | |
| 73 | + itype = MINLOC(l(1:4),1) | |
| 74 | + ! | |
| 75 | + ! start & last | |
| 76 | + ! | |
| 77 | + ivvec0(1:4) = (/ 0, 0, 0, 0 /) | |
| 78 | + ! | |
| 79 | + divvec(1:4,1) = (/ 1, 0, 0, 0 /) | |
| 80 | + divvec(1:4,2) = (/ 0, 1, 0, 0 /) | |
| 81 | + divvec(1:4,3) = (/ 0, 0, 1, 0 /) | |
| 82 | + divvec(1:4,4) = (/ 0, 0, 0, 1 /) | |
| 83 | + ! | |
| 84 | + ivvec0(itype) = 1 | |
| 85 | + divvec(itype, itype) = - 1 | |
| 86 | + ! | |
| 87 | + ! Corners of tetrahedra | |
| 88 | + ! | |
| 89 | + it = 0 | |
| 90 | + DO i1 = 1, 3 | |
| 91 | + DO i2 = 1, 3 | |
| 92 | + IF(i2 == i1) CYCLE | |
| 93 | + DO i3 = 1, 3 | |
| 94 | + IF(i3 == i1 .OR. i3 == i2) CYCLE | |
| 95 | + ! | |
| 96 | + it = it + 1 | |
| 97 | + ! | |
| 98 | + ivvec(1:3,1,it) = ivvec0(1:3) | |
| 99 | + ivvec(1:3,2,it) = ivvec(1:3,1,it) + divvec(1:3,i1) | |
| 100 | + ivvec(1:3,3,it) = ivvec(1:3,2,it) + divvec(1:3,i2) | |
| 101 | + ivvec(1:3,4,it) = ivvec(1:3,3,it) + divvec(1:3,i3) | |
| 102 | + ! | |
| 103 | + END DO | |
| 104 | + END DO | |
| 105 | + END DO | |
| 106 | + ! | |
| 107 | + ! Additional points | |
| 108 | + ! | |
| 109 | + ivvec(1:3, 5,1:6) = 2 * ivvec(1:3,1,1:6) - ivvec(1:3,2,1:6) | |
| 110 | + ivvec(1:3, 6,1:6) = 2 * ivvec(1:3,2,1:6) - ivvec(1:3,3,1:6) | |
| 111 | + ivvec(1:3, 7,1:6) = 2 * ivvec(1:3,3,1:6) - ivvec(1:3,4,1:6) | |
| 112 | + ivvec(1:3, 8,1:6) = 2 * ivvec(1:3,4,1:6) - ivvec(1:3,1,1:6) | |
| 113 | + ! | |
| 114 | + ivvec(1:3, 9,1:6) = 2 * ivvec(1:3,1,1:6) - ivvec(1:3,3,1:6) | |
| 115 | + ivvec(1:3,10,1:6) = 2 * ivvec(1:3,2,1:6) - ivvec(1:3,4,1:6) | |
| 116 | + ivvec(1:3,11,1:6) = 2 * ivvec(1:3,3,1:6) - ivvec(1:3,1,1:6) | |
| 117 | + ivvec(1:3,12,1:6) = 2 * ivvec(1:3,4,1:6) - ivvec(1:3,2,1:6) | |
| 118 | + ! | |
| 119 | + ivvec(1:3,13,1:6) = 2 * ivvec(1:3,1,1:6) - ivvec(1:3,4,1:6) | |
| 120 | + ivvec(1:3,14,1:6) = 2 * ivvec(1:3,2,1:6) - ivvec(1:3,1,1:6) | |
| 121 | + ivvec(1:3,15,1:6) = 2 * ivvec(1:3,3,1:6) - ivvec(1:3,2,1:6) | |
| 122 | + ivvec(1:3,16,1:6) = 2 * ivvec(1:3,4,1:6) - ivvec(1:3,3,1:6) | |
| 123 | + ! | |
| 124 | + ivvec(1:3,17,1:6) = ivvec(1:3,4,1:6) - ivvec(1:3,1,1:6) + ivvec(1:3,2,1:6) | |
| 125 | + ivvec(1:3,18,1:6) = ivvec(1:3,1,1:6) - ivvec(1:3,2,1:6) + ivvec(1:3,3,1:6) | |
| 126 | + ivvec(1:3,19,1:6) = ivvec(1:3,2,1:6) - ivvec(1:3,3,1:6) + ivvec(1:3,4,1:6) | |
| 127 | + ivvec(1:3,20,1:6) = ivvec(1:3,3,1:6) - ivvec(1:3,4,1:6) + ivvec(1:3,1,1:6) | |
| 128 | + ! | |
| 129 | + IF(ltetra == 1) THEN | |
| 130 | + ! | |
| 131 | + !WRITE(*,*) "[libtetrabz] Linear tetrahedron method is used." | |
| 132 | + ! | |
| 133 | + wlsm(1:4,1:20) = 0.0d0 | |
| 134 | + wlsm(1,1) = 1.0d0 | |
| 135 | + wlsm(2,2) = 1.0d0 | |
| 136 | + wlsm(3,3) = 1.0d0 | |
| 137 | + wlsm(4,4) = 1.0d0 | |
| 138 | + ! | |
| 139 | + ELSE IF(ltetra == 2) THEN | |
| 140 | + ! | |
| 141 | + !WRITE(*,*) "[libtetrabz] Improved tetrahedron method is used." | |
| 142 | + ! | |
| 143 | + wlsm(1, 1: 4) = DBLE((/1440, 0, 30, 0/)) | |
| 144 | + wlsm(2, 1: 4) = DBLE((/ 0, 1440, 0, 30/)) | |
| 145 | + wlsm(3, 1: 4) = DBLE((/ 30, 0, 1440, 0/)) | |
| 146 | + wlsm(4, 1: 4) = DBLE((/ 0, 30, 0, 1440/)) | |
| 147 | + ! | |
| 148 | + wlsm(1, 5: 8) = DBLE((/ -38, 7, 17, -28/)) | |
| 149 | + wlsm(2, 5: 8) = DBLE((/ -28, -38, 7, 17/)) | |
| 150 | + wlsm(3, 5: 8) = DBLE((/ 17, -28, -38, 7/)) | |
| 151 | + wlsm(4, 5: 8) = DBLE((/ 7, 17, -28, -38/)) | |
| 152 | + ! | |
| 153 | + wlsm(1, 9:12) = DBLE((/ -56, 9, -46, 9/)) | |
| 154 | + wlsm(2, 9:12) = DBLE((/ 9, -56, 9, -46/)) | |
| 155 | + wlsm(3, 9:12) = DBLE((/ -46, 9, -56, 9/)) | |
| 156 | + wlsm(4, 9:12) = DBLE((/ 9, -46, 9, -56/)) | |
| 157 | + ! | |
| 158 | + wlsm(1,13:16) = DBLE((/ -38, -28, 17, 7/)) | |
| 159 | + wlsm(2,13:16) = DBLE((/ 7, -38, -28, 17/)) | |
| 160 | + wlsm(3,13:16) = DBLE((/ 17, 7, -38, -28/)) | |
| 161 | + wlsm(4,13:16) = DBLE((/ -28, 17, 7, -38/)) | |
| 162 | + ! | |
| 163 | + wlsm(1,17:20) = DBLE((/ -18, -18, 12, -18/)) | |
| 164 | + wlsm(2,17:20) = DBLE((/ -18, -18, -18, 12/)) | |
| 165 | + wlsm(3,17:20) = DBLE((/ 12, -18, -18, -18/)) | |
| 166 | + wlsm(4,17:20) = DBLE((/ -18, 12, -18, -18/)) | |
| 167 | + ! | |
| 168 | + wlsm(1:4,1:20) = wlsm(1:4,1:20) / 1260d0 | |
| 169 | + ! | |
| 170 | + ELSE | |
| 171 | + ! | |
| 172 | + WRITE(*,*) "[libtetrabz] STOP! ltetrta is invalid." | |
| 173 | + STOP | |
| 174 | + ! | |
| 175 | + END IF | |
| 176 | + ! | |
| 177 | + IF (PRESENT(comm)) THEN | |
| 178 | + CALL libtetrabz_kgrid(linterpol,ivvec,nge,nkBZ,nk_local,nt_local,ik_global,ik_local,kvec,comm) | |
| 179 | + ELSE | |
| 180 | + CALL libtetrabz_kgrid(linterpol,ivvec,nge,nkBZ,nk_local,nt_local,ik_global,ik_local,kvec) | |
| 181 | + END IF | |
| 182 | + ! | |
| 183 | +END SUBROUTINE libtetrabz_initialize | |
| 184 | +! | |
| 185 | +! Initialize grid | |
| 186 | +! | |
| 187 | +SUBROUTINE libtetrabz_kgrid(linterpol,ivvec,ng,nkBZ,nk_local,nt_local,ik_global,ik_local,kvec,comm) | |
| 188 | + ! | |
| 189 | + IMPLICIT NONE | |
| 190 | + ! | |
| 191 | + LOGICAL,INTENT(INOUT) :: linterpol | |
| 192 | + INTEGER,INTENT(IN) :: ivvec(3,20,6), ng(3), nkBZ | |
| 193 | + INTEGER,INTENT(OUT) :: nk_local, nt_local | |
| 194 | + INTEGER,INTENT(OUT),ALLOCATABLE :: ik_global(:,:), ik_local(:,:) | |
| 195 | + REAL(8),INTENT(OUT),ALLOCATABLE :: kvec(:,:) | |
| 196 | + INTEGER,INTENT(IN),OPTIONAL :: comm | |
| 197 | + ! | |
| 198 | + INTEGER :: it, i1, i2, i3, ii, ikv(3), nt, ik, nt_front, loc2glob(nkBZ), glob2loc(nkBZ) | |
| 199 | + ! | |
| 200 | + IF(PRESENT(comm)) THEN | |
| 201 | + CALL libtetrabz_divideMPI(comm,6 * nkBZ,nt_front,nt_local) | |
| 202 | + linterpol = linterpol .OR. (6*nkBZ /= nt_local) | |
| 203 | + ELSE | |
| 204 | + nt_front = 0 | |
| 205 | + nt_local = 6 * nkBZ | |
| 206 | + END IF | |
| 207 | + ALLOCATE(ik_global(20, nt_local), ik_local(20, nt_local)) | |
| 208 | + ! | |
| 209 | + ! k-index for energy (Global index) | |
| 210 | + ! | |
| 211 | + nt = 0 | |
| 212 | + DO i3 = 1, ng(3) | |
| 213 | + DO i2 = 1, ng(2) | |
| 214 | + DO i1 = 1, ng(1) | |
| 215 | + ! | |
| 216 | + DO it = 1, 6 | |
| 217 | + ! | |
| 218 | + nt = nt + 1 | |
| 219 | + IF(nt <= nt_front .OR. nt_front + nt_local < nt) CYCLE | |
| 220 | + ! | |
| 221 | + DO ii = 1, 20 | |
| 222 | + ! | |
| 223 | + ikv(1:3) = (/i1, i2, i3/) + ivvec(1:3,ii,it) - 1 | |
| 224 | + ikv(1:3) = MODULO(ikv(1:3), ng(1:3)) | |
| 225 | + ! | |
| 226 | + ik_global(ii,nt - nt_front) = 1 + ikv(1) + ng(1) * ikv(2) + ng(1) * ng(2) * ikv(3) | |
| 227 | + ! | |
| 228 | + END DO | |
| 229 | + ! | |
| 230 | + END DO | |
| 231 | + ! | |
| 232 | + END DO | |
| 233 | + END DO | |
| 234 | + END DO | |
| 235 | + ! | |
| 236 | + ! k-index for weight (Local index) | |
| 237 | + ! | |
| 238 | + IF(.NOT. linterpol) THEN | |
| 239 | + nk_local = nkBZ | |
| 240 | + ik_local(1:20,1:nt_local) = ik_global(1:20,1:nt_local) | |
| 241 | + RETURN | |
| 242 | + END IF | |
| 243 | + ! | |
| 244 | + glob2loc(1:nkBZ) = 0 | |
| 245 | + nk_local = 0 | |
| 246 | + DO nt = 1, nt_local | |
| 247 | + DO ii = 1, 20 | |
| 248 | + ! | |
| 249 | + IF(glob2loc(ik_global(ii,nt)) /= 0) THEN | |
| 250 | + ik_local(ii,nt) = glob2loc(ik_global(ii,nt)) | |
| 251 | + ELSE | |
| 252 | + ! | |
| 253 | + nk_local = nk_local + 1 | |
| 254 | + loc2glob(nk_local) = ik_global(ii,nt) | |
| 255 | + glob2loc(ik_global(ii,nt)) = nk_local | |
| 256 | + ik_local(ii,nt) = nk_local | |
| 257 | + ! | |
| 258 | + END IF | |
| 259 | + ! | |
| 260 | + END DO | |
| 261 | + END DO | |
| 262 | + ! | |
| 263 | + ! k-vector in the fractional coordinate | |
| 264 | + ! | |
| 265 | + ALLOCATE(kvec(3,nk_local)) | |
| 266 | + DO ik = 1, nk_local | |
| 267 | + ! loc2glob(ik) - 1 = i1 + ng(1) * i2 + ng(1) * ng(2) * i3 | |
| 268 | + i1 = MOD(loc2glob(ik) - 1, ng(1)) | |
| 269 | + i2 = MOD((loc2glob(ik) - 1) / ng(1), ng(2)) | |
| 270 | + i3 = (loc2glob(ik) - 1) / (ng(1) * ng(2)) | |
| 271 | + kvec(1:3,ik) = DBLE((/i1, i2, i3/)) / DBLE(ng(1:3)) | |
| 272 | + END DO | |
| 273 | + ! | |
| 274 | +END SUBROUTINE libtetrabz_kgrid | |
| 275 | +! | |
| 276 | +! Compute cnt and dsp | |
| 277 | +! | |
| 278 | +SUBROUTINE libtetrabz_divideMPI(comm,nt,nt_front,nt_local) | |
| 279 | + ! | |
| 280 | +#if defined(__MPI) | |
| 281 | + USE mpi, ONLY : MPI_COMM_SIZE, MPI_COMM_RANK | |
| 282 | +#endif | |
| 283 | + IMPLICIT NONE | |
| 284 | + ! | |
| 285 | + INTEGER,INTENT(IN) :: comm, nt | |
| 286 | + INTEGER,INTENT(OUT) :: nt_front, nt_local | |
| 287 | + ! | |
| 288 | + INTEGER :: petot = 1, my_rank = 0 | |
| 289 | +#if defined(__MPI) | |
| 290 | + INTEGER :: ierr | |
| 291 | + CALL MPI_COMM_SIZE(comm, petot, ierr) | |
| 292 | + CALL MPI_COMM_RANK(comm, my_rank, ierr) | |
| 293 | +#endif | |
| 294 | + ! | |
| 295 | + IF(my_rank < MOD(nt, petot)) THEN | |
| 296 | + nt_local = nt / petot + 1 | |
| 297 | + nt_front = my_rank * nt_local | |
| 298 | + ELSE | |
| 299 | + nt_local = nt / petot | |
| 300 | + nt_front = my_rank * nt_local + MOD(nt, petot) | |
| 301 | + END IF | |
| 302 | + ! | |
| 303 | +END SUBROUTINE libtetrabz_divideMPI | |
| 304 | +! | |
| 305 | +! Simple sort | |
| 306 | +! | |
| 307 | +SUBROUTINE libtetrabz_sort(n,key,indx) | |
| 308 | + ! | |
| 309 | + IMPLICIT NONE | |
| 310 | + ! | |
| 311 | + integer,INTENT(IN) :: n | |
| 312 | + REAL(8),INTENT(inout) :: key(n) | |
| 313 | + INTEGER,INTENT(OUT) :: indx(n) | |
| 314 | + ! | |
| 315 | + INTEGER :: i, i0, indx0 | |
| 316 | + REAL(8) :: key0 | |
| 317 | + ! | |
| 318 | + DO i = 1, n | |
| 319 | + indx(i) = i | |
| 320 | + END DO | |
| 321 | + ! | |
| 322 | + DO i = 1, n - 1 | |
| 323 | + key0 = MINVAL(key(i+1:n)) | |
| 324 | + i0 = MINLOC(key(i+1:n),1) + i | |
| 325 | + IF(key(i) > key0) THEN | |
| 326 | + key(i0) = key(i) | |
| 327 | + key(i) = key0 | |
| 328 | + ! | |
| 329 | + indx0 = indx(i0) | |
| 330 | + indx(i0) = indx(i) | |
| 331 | + indx(i) = indx0 | |
| 332 | + END IF | |
| 333 | + END DO | |
| 334 | + ! | |
| 335 | +END SUBROUTINE libtetrabz_sort | |
| 336 | +! | |
| 337 | +! Linear interpolation | |
| 338 | +! | |
| 339 | +SUBROUTINE libtetrabz_interpol_indx(ng,kvec,kintp,wintp) | |
| 340 | + ! | |
| 341 | + IMPLICIT NONE | |
| 342 | + ! | |
| 343 | + INTEGER,INTENT(in) :: ng(3) | |
| 344 | + REAL(8),INTENT(in) :: kvec(3) | |
| 345 | + INTEGER,INTENT(out) :: kintp(8) | |
| 346 | + REAL(8),INTENT(out) :: wintp(8) | |
| 347 | + ! | |
| 348 | + INTEGER :: ii | |
| 349 | + REAL(8) :: xv(3) | |
| 350 | + integer :: ikv0(3), ikv1(3), i1, i2, i3 | |
| 351 | + ! | |
| 352 | + xv(1:3) = kvec(1:3) * DBLE(ng(1:3)) | |
| 353 | + ikv0(1:3) = FLOOR(xv(1:3)) | |
| 354 | + xv(1:3) = xv(1:3) - DBLE(ikv0(1:3)) | |
| 355 | + ! | |
| 356 | + ii = 0 | |
| 357 | + DO i1 = 0, 1 | |
| 358 | + DO i2 = 0, 1 | |
| 359 | + DO i3 = 0, 1 | |
| 360 | + ! | |
| 361 | + ii = ii + 1 | |
| 362 | + ! | |
| 363 | + ikv1(1:3) = ikv0(1:3) + (/i1, i2, i3/) | |
| 364 | + ikv1(1:3) = MODULO(ikv1(1:3), ng(1:3)) | |
| 365 | + kintp(ii) = 1 + ikv1(1) + ng(1) * ikv1(2) + ng(1) * ng(2) * ikv1(3) | |
| 366 | + ! | |
| 367 | + wintp(ii) = xv(1)**i1 * (1.0d0 - xv(1))**(1 - i1) & | |
| 368 | + & * xv(2)**i2 * (1.0d0 - xv(2))**(1 - i2) & | |
| 369 | + & * xv(3)**i3 * (1.0d0 - xv(3))**(1 - i3) | |
| 370 | + ! | |
| 371 | + END DO | |
| 372 | + END DO | |
| 373 | + END DO | |
| 374 | + ! | |
| 375 | +END SUBROUTINE libtetrabz_interpol_indx | |
| 376 | +! | |
| 377 | +! Cut small tetrahedron A1 | |
| 378 | +! | |
| 379 | +SUBROUTINE libtetrabz_tsmall_a1(e,V,tsmall) | |
| 380 | + ! | |
| 381 | + IMPLICIT NONE | |
| 382 | + ! | |
| 383 | + REAL(8),INTENT(IN) :: e(4) | |
| 384 | + REAL(8),INTENT(OUT) :: V | |
| 385 | + REAL(8),INTENT(OUT) :: tsmall(4,4) | |
| 386 | + ! | |
| 387 | + INTEGER :: ii | |
| 388 | + REAL(8) :: a(4,4) | |
| 389 | + ! | |
| 390 | + DO ii = 1, 4 | |
| 391 | + a(1:4,ii) = (0d0 - e(ii)) / (e(1:4) - e(ii)) | |
| 392 | + END DO | |
| 393 | + ! | |
| 394 | + V = a(2,1) * a(3,1) * a(4,1) | |
| 395 | + ! | |
| 396 | + tsmall(1, 1:4) = (/ 1d0, 0d0, 0d0, 0d0/) | |
| 397 | + tsmall(2, 1:4) = (/a(1,2), a(2,1), 0d0, 0d0/) | |
| 398 | + tsmall(3, 1:4) = (/a(1,3), 0d0, a(3,1), 0d0/) | |
| 399 | + tsmall(4, 1:4) = (/a(1,4), 0d0, 0d0, a(4,1)/) | |
| 400 | + ! | |
| 401 | +END SUBROUTINE libtetrabz_tsmall_a1 | |
| 402 | +! | |
| 403 | +! Cut small tetrahedron B1 | |
| 404 | +! | |
| 405 | +SUBROUTINE libtetrabz_tsmall_b1(e,V,tsmall) | |
| 406 | + ! | |
| 407 | + IMPLICIT NONE | |
| 408 | + ! | |
| 409 | + REAL(8),INTENT(IN) :: e(4) | |
| 410 | + REAL(8),INTENT(OUT) :: V | |
| 411 | + REAL(8),INTENT(OUT) :: tsmall(4,4) | |
| 412 | + ! | |
| 413 | + INTEGER :: ii | |
| 414 | + REAL(8) :: a(4,4) | |
| 415 | + ! | |
| 416 | + DO ii = 1, 4 | |
| 417 | + a(1:4,ii) = (0d0 - e(ii)) / (e(1:4) - e(ii)) | |
| 418 | + END DO | |
| 419 | + ! | |
| 420 | + V = a(3,1) * a(4,1) * a(2,4) | |
| 421 | + ! | |
| 422 | + tsmall(1, 1:4) = (/ 1d0, 0d0, 0d0, 0d0/) | |
| 423 | + tsmall(2, 1:4) = (/a(1,3), 0d0, a(3,1), 0d0/) | |
| 424 | + tsmall(3, 1:4) = (/a(1,4), 0d0, 0d0, a(4,1)/) | |
| 425 | + tsmall(4, 1:4) = (/ 0d0, a(2,4), 0d0, a(4,2)/) | |
| 426 | + ! | |
| 427 | +END SUBROUTINE libtetrabz_tsmall_b1 | |
| 428 | +! | |
| 429 | +! Cut small tetrahedron B2 | |
| 430 | +! | |
| 431 | +SUBROUTINE libtetrabz_tsmall_b2(e,V,tsmall) | |
| 432 | + ! | |
| 433 | + IMPLICIT NONE | |
| 434 | + ! | |
| 435 | + REAL(8),INTENT(IN) :: e(4) | |
| 436 | + REAL(8),INTENT(OUT) :: V | |
| 437 | + REAL(8),INTENT(OUT) :: tsmall(4,4) | |
| 438 | + ! | |
| 439 | + INTEGER :: ii | |
| 440 | + REAL(8) :: a(4,4) | |
| 441 | + ! | |
| 442 | + DO ii = 1, 4 | |
| 443 | + a(1:4,ii) = (0d0 - e(ii)) / (e(1:4) - e(ii)) | |
| 444 | + END DO | |
| 445 | + ! | |
| 446 | + V = a(3,2) * a(4,2) | |
| 447 | + ! | |
| 448 | + tsmall(1, 1:4) = (/1d0, 0d0, 0d0, 0d0/) | |
| 449 | + tsmall(2, 1:4) = (/0d0, 1d0, 0d0, 0d0/) | |
| 450 | + tsmall(3, 1:4) = (/0d0, a(2,3), a(3,2), 0d0/) | |
| 451 | + tsmall(4, 1:4) = (/0d0, a(2,4), 0d0, a(4,2)/) | |
| 452 | + ! | |
| 453 | +END SUBROUTINE libtetrabz_tsmall_b2 | |
| 454 | +! | |
| 455 | +! Cut small tetrahedron B3 | |
| 456 | +! | |
| 457 | +SUBROUTINE libtetrabz_tsmall_b3(e,V,tsmall) | |
| 458 | + ! | |
| 459 | + IMPLICIT NONE | |
| 460 | + ! | |
| 461 | + REAL(8),INTENT(IN) :: e(4) | |
| 462 | + REAL(8),INTENT(OUT) :: V | |
| 463 | + REAL(8),INTENT(OUT) :: tsmall(4,4) | |
| 464 | + ! | |
| 465 | + INTEGER :: ii | |
| 466 | + REAL(8) :: a(4,4) | |
| 467 | + ! | |
| 468 | + DO ii = 1, 4 | |
| 469 | + a(1:4,ii) = (0d0 - e(ii)) / (e(1:4) - e(ii)) | |
| 470 | + END DO | |
| 471 | + ! | |
| 472 | + V = a(2,3) * a(3,1) * a(4,2) | |
| 473 | + ! | |
| 474 | + tsmall(1, 1:4) = (/ 1d0, 0d0, 0d0, 0d0/) | |
| 475 | + tsmall(2, 1:4) = (/a(1,3), 0d0, a(3,1), 0d0/) | |
| 476 | + tsmall(3, 1:4) = (/ 0d0, a(2,3), a(3,2), 0d0/) | |
| 477 | + tsmall(4, 1:4) = (/ 0d0, a(2,4), 0d0, a(4,2)/) | |
| 478 | + ! | |
| 479 | +END SUBROUTINE libtetrabz_tsmall_b3 | |
| 480 | +! | |
| 481 | +! Cut small tetrahedron C1 | |
| 482 | +! | |
| 483 | +SUBROUTINE libtetrabz_tsmall_c1(e,V,tsmall) | |
| 484 | + ! | |
| 485 | + IMPLICIT NONE | |
| 486 | + ! | |
| 487 | + REAL(8),INTENT(IN) :: e(4) | |
| 488 | + REAL(8),INTENT(OUT) :: V | |
| 489 | + REAL(8),INTENT(OUT) :: tsmall(4,4) | |
| 490 | + ! | |
| 491 | + INTEGER :: ii | |
| 492 | + REAL(8) :: a(4,4) | |
| 493 | + ! | |
| 494 | + DO ii = 1, 4 | |
| 495 | + a(1:4,ii) = (0d0 - e(ii)) / (e(1:4) - e(ii)) | |
| 496 | + END DO | |
| 497 | + ! | |
| 498 | + V = a(4,3) | |
| 499 | + ! | |
| 500 | + tsmall(1, 1:4) = (/1d0, 0d0, 0d0, 0d0/) | |
| 501 | + tsmall(2, 1:4) = (/0d0, 1d0, 0d0, 0d0/) | |
| 502 | + tsmall(3, 1:4) = (/0d0, 0d0, 1d0, 0d0/) | |
| 503 | + tsmall(4, 1:4) = (/0d0, 0d0, a(3,4), a(4,3)/) | |
| 504 | + ! | |
| 505 | +END SUBROUTINE libtetrabz_tsmall_c1 | |
| 506 | +! | |
| 507 | +! Cut small tetrahedron C2 | |
| 508 | +! | |
| 509 | +SUBROUTINE libtetrabz_tsmall_c2(e,V,tsmall) | |
| 510 | + ! | |
| 511 | + IMPLICIT NONE | |
| 512 | + ! | |
| 513 | + REAL(8),INTENT(IN) :: e(4) | |
| 514 | + REAL(8),INTENT(OUT) :: V | |
| 515 | + REAL(8),INTENT(OUT) :: tsmall(4,4) | |
| 516 | + ! | |
| 517 | + INTEGER :: ii | |
| 518 | + REAL(8) :: a(4,4) | |
| 519 | + ! | |
| 520 | + DO ii = 1, 4 | |
| 521 | + a(1:4,ii) = (0d0 - e(ii)) / (e(1:4) - e(ii)) | |
| 522 | + END DO | |
| 523 | + ! | |
| 524 | + V = a(3,4) * a(4,2) | |
| 525 | + ! | |
| 526 | + tsmall(1, 1:4) = (/1d0, 0d0, 0d0, 0d0/) | |
| 527 | + tsmall(2, 1:4) = (/0d0, 1d0, 0d0, 0d0/) | |
| 528 | + tsmall(3, 1:4) = (/0d0, a(2,4), 0d0, a(4,2)/) | |
| 529 | + tsmall(4, 1:4) = (/0d0, 0d0, a(3,4), a(4,3)/) | |
| 530 | + ! | |
| 531 | +END SUBROUTINE libtetrabz_tsmall_c2 | |
| 532 | +! | |
| 533 | +! Cut small tetrahedron C3 | |
| 534 | +! | |
| 535 | +SUBROUTINE libtetrabz_tsmall_c3(e,V,tsmall) | |
| 536 | + ! | |
| 537 | + IMPLICIT NONE | |
| 538 | + ! | |
| 539 | + REAL(8),INTENT(IN) :: e(4) | |
| 540 | + REAL(8),INTENT(OUT) :: V | |
| 541 | + REAL(8),INTENT(OUT) :: tsmall(4,4) | |
| 542 | + ! | |
| 543 | + INTEGER :: ii | |
| 544 | + REAL(8) :: a(4,4) | |
| 545 | + ! | |
| 546 | + DO ii = 1, 4 | |
| 547 | + a(1:4,ii) = (0d0 - e(ii)) / (e(1:4) - e(ii)) | |
| 548 | + END DO | |
| 549 | + ! | |
| 550 | + V = a(3,4) * a(2,4) * a(4,1) | |
| 551 | + ! | |
| 552 | + tsmall(1, 1:4) = (/ 1d0, 0d0, 0d0, 0d0/) | |
| 553 | + tsmall(2, 1:4) = (/a(1,4), 0d0, 0d0, a(4,1)/) | |
| 554 | + tsmall(3, 1:4) = (/ 0d0, a(2,4), 0d0, a(4,2)/) | |
| 555 | + tsmall(4, 1:4) = (/ 0d0, 0d0, a(3,4), a(4,3)/) | |
| 556 | + ! | |
| 557 | +END SUBROUTINE libtetrabz_tsmall_c3 | |
| 558 | +! | |
| 559 | +! Cut triangle A1 | |
| 560 | +! | |
| 561 | +SUBROUTINE libtetrabz_triangle_a1(e,V,tsmall) | |
| 562 | + ! | |
| 563 | + IMPLICIT NONE | |
| 564 | + ! | |
| 565 | + REAL(8),INTENT(IN) :: e(4) | |
| 566 | + REAL(8),INTENT(OUT) :: V | |
| 567 | + REAL(8),INTENT(OUT) :: tsmall(3,4) | |
| 568 | + ! | |
| 569 | + INTEGER :: ii | |
| 570 | + REAL(8) :: a(4,4) | |
| 571 | + ! | |
| 572 | + DO ii = 1, 4 | |
| 573 | + a(1:4,ii) = (0d0 - e(ii)) / (e(1:4) - e(ii)) | |
| 574 | + END DO | |
| 575 | + ! | |
| 576 | + !V = 3d0 * a(2,1) * a(3,1) * a(4,1) / (0d0 - e(1)) | |
| 577 | + V = 3d0 * a(2,1) * a(3,1) / (e(4) - e(1)) | |
| 578 | + ! | |
| 579 | + tsmall(1,1:4) = (/a(1,2), a(2,1), 0d0, 0d0/) | |
| 580 | + tsmall(2,1:4) = (/a(1,3), 0d0, a(3,1), 0d0/) | |
| 581 | + tsmall(3,1:4) = (/a(1,4), 0d0, 0d0, a(4,1)/) | |
| 582 | + ! | |
| 583 | +END SUBROUTINE libtetrabz_triangle_a1 | |
| 584 | +! | |
| 585 | +! Cut triangle B1 | |
| 586 | +! | |
| 587 | +SUBROUTINE libtetrabz_triangle_b1(e,V,tsmall) | |
| 588 | + ! | |
| 589 | + IMPLICIT NONE | |
| 590 | + ! | |
| 591 | + REAL(8),INTENT(IN) :: e(4) | |
| 592 | + REAL(8),INTENT(OUT) :: V | |
| 593 | + REAL(8),INTENT(OUT) :: tsmall(3,4) | |
| 594 | + ! | |
| 595 | + INTEGER :: ii | |
| 596 | + REAL(8) :: a(4,4) | |
| 597 | + ! | |
| 598 | + DO ii = 1, 4 | |
| 599 | + a(1:4,ii) = (0d0 - e(ii)) / (e(1:4) - e(ii)) | |
| 600 | + END DO | |
| 601 | + ! | |
| 602 | + !V = 3d0 * a(3,1) * a(4,1) * a(2,4) / (0d0 - e(1)) | |
| 603 | + V = 3d0 * a(4,1) * a(2,4) / (e(3) - e(1)) | |
| 604 | + ! | |
| 605 | + tsmall(1,1:4) = (/a(1,3), 0d0, a(3,1), 0d0/) | |
| 606 | + tsmall(2,1:4) = (/a(1,4), 0d0, 0d0, a(4,1)/) | |
| 607 | + tsmall(3,1:4) = (/ 0d0, a(2,4), 0d0, a(4,2)/) | |
| 608 | + ! | |
| 609 | +END SUBROUTINE libtetrabz_triangle_b1 | |
| 610 | +! | |
| 611 | +! Cut triangle B2 | |
| 612 | +! | |
| 613 | +SUBROUTINE libtetrabz_triangle_b2(e,V,tsmall) | |
| 614 | + ! | |
| 615 | + IMPLICIT NONE | |
| 616 | + ! | |
| 617 | + REAL(8),INTENT(IN) :: e(4) | |
| 618 | + REAL(8),INTENT(OUT) :: V | |
| 619 | + REAL(8),INTENT(OUT) :: tsmall(3,4) | |
| 620 | + ! | |
| 621 | + INTEGER :: ii | |
| 622 | + REAL(8) :: a(4,4) | |
| 623 | + ! | |
| 624 | + DO ii = 1, 4 | |
| 625 | + a(1:4,ii) = (0d0 - e(ii)) / (e(1:4) - e(ii)) | |
| 626 | + END DO | |
| 627 | + ! | |
| 628 | + !V = 3d0 * a(2,3) * a(3,1) * a(4,2) / (0d0 - e(1)) | |
| 629 | + V = 3d0 * a(2,3) * a(4,2) / (e(3) - e(1)) | |
| 630 | + ! | |
| 631 | + tsmall(1,1:4) = (/a(1,3), 0d0, a(3,1), 0d0/) | |
| 632 | + tsmall(2,1:4) = (/ 0d0, a(2,3), a(3,2), 0d0/) | |
| 633 | + tsmall(3,1:4) = (/ 0d0, a(2,4), 0d0, a(4,2)/) | |
| 634 | + ! | |
| 635 | +END SUBROUTINE libtetrabz_triangle_b2 | |
| 636 | +! | |
| 637 | +! Cut triangle C1 | |
| 638 | +! | |
| 639 | +SUBROUTINE libtetrabz_triangle_c1(e,V,tsmall) | |
| 640 | + ! | |
| 641 | + IMPLICIT NONE | |
| 642 | + ! | |
| 643 | + REAL(8),INTENT(IN) :: e(4) | |
| 644 | + REAL(8),INTENT(OUT) :: V | |
| 645 | + REAL(8),INTENT(OUT) :: tsmall(3,4) | |
| 646 | + ! | |
| 647 | + INTEGER :: ii | |
| 648 | + REAL(8) :: a(4,4) | |
| 649 | + ! | |
| 650 | + DO ii = 1, 4 | |
| 651 | + a(1:4,ii) = (0d0 - e(ii)) / (e(1:4) - e(ii)) | |
| 652 | + END DO | |
| 653 | + ! | |
| 654 | + !V = 3d0 * a(1,4) * a(2,4) * a(3,4) / (e(4) - 0d0) | |
| 655 | + V = 3d0 * a(1,4) * a(2,4) / (e(4) - e(3)) | |
| 656 | + ! | |
| 657 | + tsmall(1,1:4) = (/a(1,4), 0d0, 0d0, a(4,1)/) | |
| 658 | + tsmall(2,1:4) = (/ 0d0, a(2,4), 0d0, a(4,2)/) | |
| 659 | + tsmall(3,1:4) = (/ 0d0, 0d0, a(3,4), a(4,3)/) | |
| 660 | + ! | |
| 661 | +END SUBROUTINE libtetrabz_triangle_c1 | |
| 662 | +! | |
| 663 | +! MPI_Allreduce for double scaler | |
| 664 | +! | |
| 665 | +SUBROUTINE libtetrabz_mpisum_d(comm,scaler) | |
| 666 | + ! | |
| 667 | +#if defined(__MPI) | |
| 668 | + USE mpi, ONLY : MPI_DOUBLE_PRECISION, MPI_IN_PLACE, MPI_SUM | |
| 669 | +#endif | |
| 670 | + IMPLICIT NONE | |
| 671 | + ! | |
| 672 | + INTEGER :: comm | |
| 673 | + REAL(8) :: scaler | |
| 674 | + ! | |
| 675 | +#if defined(__MPI) | |
| 676 | + INTEGER :: ierr | |
| 677 | + ! | |
| 678 | + CALL MPI_allREDUCE(MPI_IN_PLACE, scaler, 1, & | |
| 679 | + & MPI_DOUBLE_PRECISION, MPI_SUM, comm, ierr) | |
| 680 | +#endif | |
| 681 | + ! | |
| 682 | +END SUBROUTINE libtetrabz_mpisum_d | |
| 683 | +! | |
| 684 | +! MPI_Allreduce for double vector | |
| 685 | +! | |
| 686 | +SUBROUTINE libtetrabz_mpisum_dv(comm,ndim,vector) | |
| 687 | + ! | |
| 688 | +#if defined(__MPI) | |
| 689 | + USE mpi, ONLY : MPI_DOUBLE_PRECISION, MPI_IN_PLACE, MPI_SUM | |
| 690 | +#endif | |
| 691 | + IMPLICIT NONE | |
| 692 | + ! | |
| 693 | + INTEGER :: comm, ndim | |
| 694 | + REAL(8) :: vector(ndim) | |
| 695 | + ! | |
| 696 | +#if defined(__MPI) | |
| 697 | + INTEGER :: ierr | |
| 698 | + ! | |
| 699 | + CALL MPI_allREDUCE(MPI_IN_PLACE, vector, ndim, & | |
| 700 | + & MPI_DOUBLE_PRECISION, MPI_SUM, comm, ierr) | |
| 701 | +#endif | |
| 702 | + ! | |
| 703 | +END SUBROUTINE libtetrabz_mpisum_dv | |
| 704 | +! | |
| 705 | +! MPI_Allreduce for double complex vector | |
| 706 | +! | |
| 707 | +SUBROUTINE libtetrabz_mpisum_zv(comm,ndim,vector) | |
| 708 | + ! | |
| 709 | +#if defined(__MPI) | |
| 710 | + USE mpi, ONLY : MPI_DOUBLE_COMPLEX, MPI_IN_PLACE, MPI_SUM | |
| 711 | +#endif | |
| 712 | + IMPLICIT NONE | |
| 713 | + ! | |
| 714 | + INTEGER :: comm, ndim | |
| 715 | + COMPLEX(8) :: vector(ndim) | |
| 716 | + ! | |
| 717 | +#if defined(__MPI) | |
| 718 | + INTEGER :: ierr | |
| 719 | + ! | |
| 720 | + CALL MPI_allREDUCE(MPI_IN_PLACE, vector, ndim, & | |
| 721 | + & MPI_DOUBLE_COMPLEX, MPI_SUM, comm, ierr) | |
| 722 | +#endif | |
| 723 | + ! | |
| 724 | +END SUBROUTINE libtetrabz_mpisum_zv | |
| 725 | +! | |
| 726 | +END MODULE libtetrabz_common |
| @@ -0,0 +1,238 @@ | ||
| 1 | +! | |
| 2 | +! Copyright (c) 2014 Mitsuaki Kawamura | |
| 3 | +! | |
| 4 | +! Permission is hereby granted, free of charge, to any person obtaining a | |
| 5 | +! copy of this software and associated documentation files (the | |
| 6 | +! "Software"), to deal in the Software without restriction, including | |
| 7 | +! without limitation the rights to use, copy, modify, merge, publish, | |
| 8 | +! distribute, sublicense, and/or sell copies of the Software, and to | |
| 9 | +! permit persons to whom the Software is furnished to do so, subject to | |
| 10 | +! the following conditions: | |
| 11 | +! | |
| 12 | +! The above copyright notice and this permission notice shall be included | |
| 13 | +! in all copies or substantial portions of the Software. | |
| 14 | +! | |
| 15 | +! THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS | |
| 16 | +! OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF | |
| 17 | +! MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. | |
| 18 | +! IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY | |
| 19 | +! CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, | |
| 20 | +! TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE | |
| 21 | +! SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE. | |
| 22 | +! | |
| 23 | +MODULE libtetrabz_dbldelta_mod | |
| 24 | + ! | |
| 25 | + IMPLICIT NONE | |
| 26 | + ! | |
| 27 | + PRIVATE | |
| 28 | + PUBLIC libtetrabz_dbldelta | |
| 29 | + ! | |
| 30 | +CONTAINS | |
| 31 | +! | |
| 32 | +! Compute doubledelta | |
| 33 | +! | |
| 34 | +SUBROUTINE libtetrabz_dbldelta(ltetra,bvec,nb,nge,eig1,eig2,ngw,wght,comm) BIND(C) | |
| 35 | + ! | |
| 36 | + USE ISO_C_BINDING | |
| 37 | + USE libtetrabz_common, ONLY : libtetrabz_initialize, libtetrabz_interpol_indx, libtetrabz_mpisum_dv | |
| 38 | + IMPLICIT NONE | |
| 39 | + ! | |
| 40 | + INTEGER(C_INT),INTENT(IN) :: ltetra, nb, nge(3), ngw(3) | |
| 41 | + REAL(C_DOUBLE),INTENT(IN) :: bvec(9), eig1(nb,PRODUCT(nge(1:3))), eig2(nb,PRODUCT(nge(1:3))) | |
| 42 | + REAL(C_DOUBLE),INTENT(OUT) :: wght(nb*nb,PRODUCT(ngw(1:3))) | |
| 43 | + INTEGER(C_INT),INTENT(IN),OPTIONAL :: comm | |
| 44 | + ! | |
| 45 | + LOGICAL :: linterpol | |
| 46 | + INTEGER :: nt_local, nk_local, nkBZ, ik, kintp(8) | |
| 47 | + INTEGER,ALLOCATABLE :: ik_global(:,:), ik_local(:,:) | |
| 48 | + REAL(8) :: wlsm(4,20), wintp(1,8) | |
| 49 | + REAL(8),ALLOCATABLE :: wghtd(:,:,:), kvec(:,:) | |
| 50 | + ! | |
| 51 | + IF(PRESENT(comm)) THEN | |
| 52 | + CALL libtetrabz_initialize(ltetra,nge,ngw,bvec,linterpol,wlsm,nk_local,& | |
| 53 | + & nt_local,nkBZ,ik_global,ik_local,kvec,comm) | |
| 54 | + ELSE | |
| 55 | + CALL libtetrabz_initialize(ltetra,nge,ngw,bvec,linterpol,wlsm,nk_local,& | |
| 56 | + & nt_local,nkBZ,ik_global,ik_local,kvec) | |
| 57 | + END IF | |
| 58 | + ! | |
| 59 | + IF(linterpol) THEN | |
| 60 | + ! | |
| 61 | + ALLOCATE(wghtd(nb*nb,1,nk_local)) | |
| 62 | + CALL libtetrabz_dbldelta_main(wlsm,nt_local,ik_global,ik_local,nb,nkBZ,eig1,eig2,nk_local,wghtd) | |
| 63 | + ! | |
| 64 | + ! Interpolation | |
| 65 | + ! | |
| 66 | + wght(1:nb*nb,1:PRODUCT(ngw(1:3))) = 0d0 | |
| 67 | + DO ik = 1, nk_local | |
| 68 | + CALL libtetrabz_interpol_indx(ngw,kvec(1:3,ik),kintp,wintp) | |
| 69 | + wght(1:nb*nb,kintp(1:8)) = wght(1:nb*nb, kintp(1:8)) & | |
| 70 | + & + MATMUL(wghtd(1:nb*nb,1:1,ik), wintp(1:1,1:8)) | |
| 71 | + END DO ! ik = 1, nk_local | |
| 72 | + DEALLOCATE(wghtd, kvec) | |
| 73 | + ! | |
| 74 | + IF(PRESENT(comm)) CALL libtetrabz_mpisum_dv(comm, nb*nb*PRODUCT(ngw(1:3)), wght) | |
| 75 | + ! | |
| 76 | + ELSE | |
| 77 | + CALL libtetrabz_dbldelta_main(wlsm,nt_local,ik_global,ik_local,nb,nkBZ,eig1,eig2,nk_local,wght) | |
| 78 | + END IF | |
| 79 | + ! | |
| 80 | + DEALLOCATE(ik_global, ik_local) | |
| 81 | + ! | |
| 82 | +END SUBROUTINE libtetrabz_dbldelta | |
| 83 | +! | |
| 84 | +! Main SUBROUTINE for Delta(E1) * Delta(E2) | |
| 85 | +! | |
| 86 | +SUBROUTINE libtetrabz_dbldelta_main(wlsm,nt_local,ik_global,ik_local,nb,nkBZ,eig1,eig2,nk_local,dbldelta) | |
| 87 | + ! | |
| 88 | + USE libtetrabz_common, ONLY : libtetrabz_sort, & | |
| 89 | + & libtetrabz_triangle_a1, libtetrabz_triangle_b1, & | |
| 90 | + & libtetrabz_triangle_b2, libtetrabz_triangle_c1 | |
| 91 | + IMPLICIT NONE | |
| 92 | + ! | |
| 93 | + INTEGER,INTENT(IN) :: nt_local, nb, nkBZ, nk_local, & | |
| 94 | + & ik_global(20,nt_local), ik_local(20,nt_local) | |
| 95 | + REAL(8),INTENT(IN) :: wlsm(4,20), eig1(nb,nkBZ), eig2(nb,nkBZ) | |
| 96 | + REAL(8),INTENT(OUT) :: dbldelta(nb,nb,nk_local) | |
| 97 | + ! | |
| 98 | + INTEGER :: ib, indx(4), it | |
| 99 | + REAL(8) :: e(4), ei1(4,nb), ej1(4,nb), ej2(3,nb), V, thr = 1d-10, & | |
| 100 | + & tsmall(3,4), w1(nb,4), w2(nb,3) | |
| 101 | + ! | |
| 102 | + dbldelta(1:nb,1:nb,1:nk_local) = 0d0 | |
| 103 | + ! | |
| 104 | + !$OMP PARALLEL DEFAULT(NONE) & | |
| 105 | + !$OMP & SHARED(dbldelta,eig1,eig2,ik_global,ik_local,nb,nt_local,thr,wlsm) & | |
| 106 | + !$OMP & PRIVATE(e,ei1,ej1,ej2,ib,indx,it,tsmall,V,w1,w2) | |
| 107 | + ! | |
| 108 | + DO it = 1, nt_local | |
| 109 | + ! | |
| 110 | + DO ib = 1, nb | |
| 111 | + ei1(1:4,ib) = MATMUL(wlsm(1:4,1:20), eig1(ib, ik_global(1:20,it))) | |
| 112 | + ej1(1:4,ib) = MATMUL(wlsm(1:4,1:20), eig2(ib, ik_global(1:20,it))) | |
| 113 | + END DO | |
| 114 | + ! | |
| 115 | + !$OMP DO | |
| 116 | + DO ib = 1, nb | |
| 117 | + ! | |
| 118 | + w1(1:nb,1:4) = 0d0 | |
| 119 | + e(1:4) = ei1(1:4, ib) | |
| 120 | + CALL libtetrabz_sort(4,e,indx) | |
| 121 | + ! | |
| 122 | + IF(e(1) < 0d0 .AND. 0d0 <= e(2)) THEN | |
| 123 | + ! | |
| 124 | + CALL libtetrabz_triangle_a1(e,V,tsmall) | |
| 125 | + ! | |
| 126 | + IF(V > thr) THEN | |
| 127 | + ! | |
| 128 | + ej2(1:3,1:nb) = MATMUL(tsmall(1:3,1:4), ej1(indx(1:4),1:nb)) | |
| 129 | + CALL libtetrabz_dbldelta2(nb,ej2,w2) | |
| 130 | + w1(1:nb,indx(1:4)) = w1(1:nb, indx(1:4)) & | |
| 131 | + & + V * MATMUL(w2(1:nb,1:3), tsmall(1:3,1:4)) | |
| 132 | + ! | |
| 133 | + END IF | |
| 134 | + ! | |
| 135 | + ELSE IF( e(2) < 0d0 .AND. 0d0 <= e(3)) THEN | |
| 136 | + ! | |
| 137 | + CALL libtetrabz_triangle_b1(e,V,tsmall) | |
| 138 | + ! | |
| 139 | + IF(V > thr) THEN | |
| 140 | + ! | |
| 141 | + ej2(1:3,1:nb) = MATMUL(tsmall(1:3,1:4), ej1(indx(1:4),1:nb)) | |
| 142 | + CALL libtetrabz_dbldelta2(nb,ej2,w2) | |
| 143 | + w1(1:nb,indx(1:4)) = w1(1:nb, indx(1:4)) & | |
| 144 | + & + V * MATMUL(w2(1:nb,1:3), tsmall(1:3,1:4)) | |
| 145 | + ! | |
| 146 | + END IF | |
| 147 | + ! | |
| 148 | + CALL libtetrabz_triangle_b2(e,V,tsmall) | |
| 149 | + ! | |
| 150 | + IF(V > thr) THEN | |
| 151 | + ! | |
| 152 | + ej2(1:3,1:nb) = MATMUL(tsmall(1:3,1:4), ej1(indx(1:4),1:nb)) | |
| 153 | + CALL libtetrabz_dbldelta2(nb,ej2,w2) | |
| 154 | + w1(1:nb,indx(1:4)) = w1(1:nb, indx(1:4)) & | |
| 155 | + & + V * MATMUL(w2(1:nb,1:3), tsmall(1:3,1:4)) | |
| 156 | + ! | |
| 157 | + END IF | |
| 158 | + ! | |
| 159 | + ELSE IF(e(3) < 0d0 .AND. 0d0 < e(4)) THEN | |
| 160 | + ! | |
| 161 | + CALL libtetrabz_triangle_c1(e,V,tsmall) | |
| 162 | + ! | |
| 163 | + IF(V > thr) THEN | |
| 164 | + ! | |
| 165 | + ej2(1:3,1:nb) = MATMUL(tsmall(1:3,1:4), ej1(indx(1:4),1:nb)) | |
| 166 | + CALL libtetrabz_dbldelta2(nb,ej2,w2) | |
| 167 | + w1(1:nb,indx(1:4)) = w1(1:nb, indx(1:4)) & | |
| 168 | + & + V * MATMUL(w2(1:nb,1:3), tsmall(1:3,1:4)) | |
| 169 | + ! | |
| 170 | + END IF | |
| 171 | + ! | |
| 172 | + END IF | |
| 173 | + ! | |
| 174 | + dbldelta(1:nb,ib,ik_local(1:20,it)) = dbldelta(1:nb,ib, ik_local(1:20,it)) & | |
| 175 | + & + MATMUL(w1(1:nb,1:4), wlsm(1:4,1:20)) | |
| 176 | + ! | |
| 177 | + END DO ! ib | |
| 178 | + !$OMP END DO NOWAIT | |
| 179 | + ! | |
| 180 | + END DO ! it | |
| 181 | + ! | |
| 182 | + !$OMP END PARALLEL | |
| 183 | + ! | |
| 184 | + dbldelta(1:nb,1:nb,1:nk_local) = dbldelta(1:nb,1:nb,1:nk_local) / DBLE(6 * nkBZ) | |
| 185 | + ! | |
| 186 | +END SUBROUTINE libtetrabz_dbldelta_main | |
| 187 | +! | |
| 188 | +! 2nd step of tetrahedra method. | |
| 189 | +! | |
| 190 | +SUBROUTINE libtetrabz_dbldelta2(nb,ej,w) | |
| 191 | + ! | |
| 192 | + USE libtetrabz_common, ONLY : libtetrabz_sort | |
| 193 | + IMPLICIT NONE | |
| 194 | + ! | |
| 195 | + INTEGER,INTENT(IN) :: nb | |
| 196 | + REAL(8),INTENT(IN) :: ej(3,nb) | |
| 197 | + REAL(8),INTENT(INOUT) :: w(nb,3) | |
| 198 | + ! | |
| 199 | + INTEGER :: ib, ii, indx(3) | |
| 200 | + REAL(8) :: a(3,3), e(3), V | |
| 201 | + ! | |
| 202 | + DO ib = 1, nb | |
| 203 | + ! | |
| 204 | + IF(maxval(ABS(ej(1:3,ib))) < 1d-10) STOP "Nesting !!" | |
| 205 | + ! | |
| 206 | + w(ib,1:3) = 0d0 | |
| 207 | + e(1:3) = ej(1:3, ib) | |
| 208 | + CALL libtetrabz_sort(3,e,indx) | |
| 209 | + ! | |
| 210 | + DO ii = 1, 3 | |
| 211 | + a(1:3,ii) = (0d0 - e(ii)) / (e(1:3) - e(ii)) | |
| 212 | + END DO | |
| 213 | + ! | |
| 214 | + IF((e(1) < 0d0 .AND. 0d0 <= e(2)) .OR. (e(1) <= 0d0 .AND. 0d0 < e(2))) THEN | |
| 215 | + ! | |
| 216 | + !V = a(2,1) * a(3,1) / (0d0 - e(1)) | |
| 217 | + V = a(2,1) / (e(3) - e(1)) | |
| 218 | + ! | |
| 219 | + w(ib,indx(1)) = V * (a(1,2) + a(1,3)) | |
| 220 | + w(ib,indx(2)) = V * a(2,1) | |
| 221 | + w(ib,indx(3)) = V * a(3,1) | |
| 222 | + ! | |
| 223 | + ELSE IF((e(2) <= 0d0 .AND. 0d0 < e(3)) .OR. (e(2) < 0d0 .AND. 0d0 <= e(3))) THEN | |
| 224 | + ! | |
| 225 | + !V = a(1,3) * a(2,3) / (e(3) - 0d0) | |
| 226 | + V = a(2,3) / (e(3) - e(1)) | |
| 227 | + ! | |
| 228 | + w(ib,indx(1)) = V * a(1,3) | |
| 229 | + w(ib,indx(2)) = V * a(2,3) | |
| 230 | + w(ib,indx(3)) = V * (a(3,1) + a(3,2)) | |
| 231 | + ! | |
| 232 | + END IF | |
| 233 | + ! | |
| 234 | + END DO ! ib | |
| 235 | + ! | |
| 236 | +END SUBROUTINE libtetrabz_dbldelta2 | |
| 237 | +! | |
| 238 | +END MODULE libtetrabz_dbldelta_mod |
| @@ -0,0 +1,309 @@ | ||
| 1 | +! | |
| 2 | +! Copyright (c) 2014 Mitsuaki Kawamura | |
| 3 | +! | |
| 4 | +! Permission is hereby granted, free of charge, to any person obtaining a | |
| 5 | +! copy of this software and associated documentation files (the | |
| 6 | +! "Software"), to deal in the Software without restriction, including | |
| 7 | +! without limitation the rights to use, copy, modify, merge, publish, | |
| 8 | +! distribute, sublicense, and/or sell copies of the Software, and to | |
| 9 | +! permit persons to whom the Software is furnished to do so, subject to | |
| 10 | +! the following conditions: | |
| 11 | +! | |
| 12 | +! The above copyright notice and this permission notice shall be included | |
| 13 | +! in all copies or substantial portions of the Software. | |
| 14 | +! | |
| 15 | +! THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS | |
| 16 | +! OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF | |
| 17 | +! MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. | |
| 18 | +! IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY | |
| 19 | +! CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, | |
| 20 | +! TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE | |
| 21 | +! SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE. | |
| 22 | +! | |
| 23 | +MODULE libtetrabz_dblstep_mod | |
| 24 | + ! | |
| 25 | + IMPLICIT NONE | |
| 26 | + ! | |
| 27 | + PRIVATE | |
| 28 | + PUBLIC libtetrabz_dblstep | |
| 29 | + ! | |
| 30 | +CONTAINS | |
| 31 | +! | |
| 32 | +! Compute Occ * Step | |
| 33 | +! | |
| 34 | +SUBROUTINE libtetrabz_dblstep(ltetra,bvec,nb,nge,eig1,eig2,ngw,wght,comm) BIND(C) | |
| 35 | + ! | |
| 36 | + USE ISO_C_BINDING | |
| 37 | + USE libtetrabz_common, ONLY : libtetrabz_initialize, libtetrabz_interpol_indx, libtetrabz_mpisum_dv | |
| 38 | + IMPLICIT NONE | |
| 39 | + ! | |
| 40 | + INTEGER(C_INT),INTENT(IN) :: ltetra, nb, nge(3), ngw(3) | |
| 41 | + REAL(C_DOUBLE),INTENT(IN) :: bvec(9), eig1(nb,PRODUCT(nge(1:3))), eig2(nb,PRODUCT(nge(1:3))) | |
| 42 | + REAL(C_DOUBLE),INTENT(OUT) :: wght(nb*nb,PRODUCT(ngw(1:3))) | |
| 43 | + INTEGER(C_INT),INTENT(IN),OPTIONAL :: comm | |
| 44 | + ! | |
| 45 | + LOGICAL :: linterpol | |
| 46 | + INTEGER :: nt_local, nk_local, nkBZ, ik, kintp(8) | |
| 47 | + INTEGER,ALLOCATABLE :: ik_global(:,:), ik_local(:,:) | |
| 48 | + REAL(8) :: wlsm(4,20), wintp(1,8) | |
| 49 | + REAL(8),ALLOCATABLE :: wghtd(:,:,:), kvec(:,:) | |
| 50 | + ! | |
| 51 | + IF(PRESENT(comm)) THEN | |
| 52 | + CALL libtetrabz_initialize(ltetra,nge,ngw,bvec,linterpol,wlsm,nk_local,& | |
| 53 | + & nt_local,nkBZ,ik_global,ik_local,kvec,comm) | |
| 54 | + ELSE | |
| 55 | + CALL libtetrabz_initialize(ltetra,nge,ngw,bvec,linterpol,wlsm,nk_local,& | |
| 56 | + & nt_local,nkBZ,ik_global,ik_local,kvec) | |
| 57 | + END IF | |
| 58 | + ! | |
| 59 | + IF(linterpol) THEN | |
| 60 | + ! | |
| 61 | + ALLOCATE(wghtd(nb*nb,1,nk_local)) | |
| 62 | + CALL libtetrabz_dblstep_main(wlsm,nt_local,ik_global,ik_local,nb,nkBZ,eig1,eig2,nk_local,wghtd) | |
| 63 | + ! | |
| 64 | + ! Interpolation | |
| 65 | + ! | |
| 66 | + wght(1:nb*nb,1:PRODUCT(ngw(1:3))) = 0d0 | |
| 67 | + DO ik = 1, nk_local | |
| 68 | + CALL libtetrabz_interpol_indx(ngw,kvec(1:3,ik),kintp,wintp) | |
| 69 | + wght(1:nb*nb,kintp(1:8)) = wght(1:nb*nb, kintp(1:8)) & | |
| 70 | + & + MATMUL(wghtd(1:nb*nb,1:1,ik), wintp(1:1,1:8)) | |
| 71 | + END DO ! ik = 1, nk_local | |
| 72 | + DEALLOCATE(wghtd, kvec) | |
| 73 | + ! | |
| 74 | + IF(PRESENT(comm)) CALL libtetrabz_mpisum_dv(comm, nb*nb*PRODUCT(ngw(1:3)), wght) | |
| 75 | + ! | |
| 76 | + ELSE | |
| 77 | + CALL libtetrabz_dblstep_main(wlsm,nt_local,ik_global,ik_local,nb,nkBZ,eig1,eig2,nk_local,wght) | |
| 78 | + END IF | |
| 79 | + ! | |
| 80 | + DEALLOCATE(ik_global, ik_local) | |
| 81 | + ! | |
| 82 | +END SUBROUTINE libtetrabz_dblstep | |
| 83 | +! | |
| 84 | +! Main SUBROUTINE for Theta(- E1) * Theta(E1 - E2) | |
| 85 | +! | |
| 86 | +SUBROUTINE libtetrabz_dblstep_main(wlsm,nt_local,ik_global,ik_local,nb,nkBZ,eig1,eig2,nk_local,dblstep) | |
| 87 | + ! | |
| 88 | + USE libtetrabz_common, ONLY : libtetrabz_sort, & | |
| 89 | + & libtetrabz_tsmall_a1, libtetrabz_tsmall_b1, & | |
| 90 | + & libtetrabz_tsmall_b2, libtetrabz_tsmall_b3, & | |
| 91 | + & libtetrabz_tsmall_c1, libtetrabz_tsmall_c2, & | |
| 92 | + & libtetrabz_tsmall_c3 | |
| 93 | + IMPLICIT NONE | |
| 94 | + ! | |
| 95 | + INTEGER,INTENT(IN) :: nt_local, nb, nkBZ, nk_local, & | |
| 96 | + & ik_global(20,nt_local), ik_local(20,nt_local) | |
| 97 | + REAL(8),INTENT(IN) :: wlsm(4,20), eig1(nb,nkBZ), eig2(nb,nkBZ) | |
| 98 | + REAL(8),INTENT(OUT) :: dblstep(nb,nb,nk_local) | |
| 99 | + ! | |
| 100 | + INTEGER :: ib, indx(4), it | |
| 101 | + REAL(8) :: e(4), ei1(4,nb), ei2(4), ej1(4,nb), ej2(4,nb), thr = 1d-10, & | |
| 102 | + & tsmall(4,4), V, w1(nb,4), w2(nb,4) | |
| 103 | + ! | |
| 104 | + dblstep(1:nb,1:nb,1:nk_local) = 0d0 | |
| 105 | + ! | |
| 106 | + !$OMP PARALLEL DEFAULT(NONE) & | |
| 107 | + !$OMP & SHARED(dblstep,eig1,eig2,ik_global,ik_local,nb,nt_local,thr,wlsm) & | |
| 108 | + !$OMP & PRIVATE(e,ei1,ei2,ej1,ej2,ib,indx,it,tsmall,V,w1,w2) | |
| 109 | + ! | |
| 110 | + DO it = 1, nt_local | |
| 111 | + ! | |
| 112 | + DO ib = 1, nb | |
| 113 | + ei1(1:4, ib) = MATMUL(wlsm(1:4,1:20), eig1(ib, ik_global(1:20,it))) | |
| 114 | + ej1(1:4, ib) = MATMUL(wlsm(1:4,1:20), eig2(ib, ik_global(1:20,it))) | |
| 115 | + END DO | |
| 116 | + ! | |
| 117 | + !$OMP DO | |
| 118 | + DO ib = 1, nb | |
| 119 | + ! | |
| 120 | + w1(1:nb,1:4) = 0d0 | |
| 121 | + e(1:4) = ei1(1:4, ib) | |
| 122 | + CALL libtetrabz_sort(4,e,indx) | |
| 123 | + ! | |
| 124 | + IF(e(1) <= 0d0 .AND. 0d0 < e(2) ) THEN | |
| 125 | + ! | |
| 126 | + CALL libtetrabz_tsmall_a1(e,V,tsmall) | |
| 127 | + ! | |
| 128 | + IF(V > thr) THEN | |
| 129 | + ! | |
| 130 | + ei2(1:4 ) = MATMUL(tsmall(1:4,1:4), ei1(indx(1:4), ib)) | |
| 131 | + ej2(1:4,1:nb) = MATMUL(tsmall(1:4,1:4), ej1(indx(1:4),1:nb)) | |
| 132 | + CALL libtetrabz_dblstep2(nb,ei2,ej2,w2) | |
| 133 | + w1(1:nb,indx(1:4)) = w1(1:nb, indx(1:4)) & | |
| 134 | + & + V * MATMUL(w2(1:nb, 1:4 ), tsmall(1:4,1:4)) | |
| 135 | + ! | |
| 136 | + END IF | |
| 137 | + ! | |
| 138 | + ELSE IF(e(2) <= 0d0 .AND. 0d0 < e(3)) THEN | |
| 139 | + ! | |
| 140 | + CALL libtetrabz_tsmall_b1(e,V,tsmall) | |
| 141 | + ! | |
| 142 | + IF(V > thr) THEN | |
| 143 | + ! | |
| 144 | + ei2(1:4 ) = MATMUL(tsmall(1:4,1:4), ei1(indx(1:4), ib)) | |
| 145 | + ej2(1:4,1:nb) = MATMUL(tsmall(1:4,1:4), ej1(indx(1:4),1:nb)) | |
| 146 | + CALL libtetrabz_dblstep2(nb,ei2,ej2,w2) | |
| 147 | + w1(1:nb,indx(1:4)) = w1(1:nb, indx(1:4)) & | |
| 148 | + & + V * MATMUL(w2(1:nb,1:4), tsmall(1:4,1:4)) | |
| 149 | + ! | |
| 150 | + END IF | |
| 151 | + ! | |
| 152 | + CALL libtetrabz_tsmall_b2(e,V,tsmall) | |
| 153 | + ! | |
| 154 | + IF(V > thr) THEN | |
| 155 | + ! | |
| 156 | + ei2(1:4 ) = MATMUL(tsmall(1:4,1:4), ei1(indx(1:4), ib)) | |
| 157 | + ej2(1:4,1:nb) = MATMUL(tsmall(1:4,1:4), ej1(indx(1:4),1:nb)) | |
| 158 | + CALL libtetrabz_dblstep2(nb,ei2,ej2,w2) | |
| 159 | + w1(1:nb,indx(1:4)) = w1(1:nb, indx(1:4)) & | |
| 160 | + & + V * MATMUL(w2(1:nb,1:4), tsmall(1:4,1:4)) | |
| 161 | + ! | |
| 162 | + END IF | |
| 163 | + ! | |
| 164 | + CALL libtetrabz_tsmall_b3(e,V,tsmall) | |
| 165 | + ! | |
| 166 | + IF(V > thr) THEN | |
| 167 | + ! | |
| 168 | + ei2(1:4 ) = MATMUL(tsmall(1:4,1:4), ei1(indx(1:4), ib)) | |
| 169 | + ej2(1:4,1:nb) = MATMUL(tsmall(1:4,1:4), ej1(indx(1:4),1:nb)) | |
| 170 | + CALL libtetrabz_dblstep2(nb,ei2,ej2,w2) | |
| 171 | + w1(1:nb,indx(1:4)) = w1(1:nb, indx(1:4)) & | |
| 172 | + & + V * MATMUL(w2(1:nb,1:4), tsmall(1:4,1:4)) | |
| 173 | + ! | |
| 174 | + END IF | |
| 175 | + ! | |
| 176 | + ELSE IF( e(3) <= 0d0 .AND. 0d0 < e(4)) THEN | |
| 177 | + ! | |
| 178 | + CALL libtetrabz_tsmall_c1(e,V,tsmall) | |
| 179 | + ! | |
| 180 | + IF(V > thr) THEN | |
| 181 | + ! | |
| 182 | + ei2(1:4 ) = MATMUL(tsmall(1:4,1:4), ei1(indx(1:4), ib)) | |
| 183 | + ej2(1:4,1:nb) = MATMUL(tsmall(1:4,1:4), ej1(indx(1:4),1:nb)) | |
| 184 | + CALL libtetrabz_dblstep2(nb,ei2,ej2,w2) | |
| 185 | + w1(1:nb,indx(1:4)) = w1(1:nb, indx(1:4)) & | |
| 186 | + & + V * MATMUL(w2(1:nb,1:4), tsmall(1:4,1:4)) | |
| 187 | + ! | |
| 188 | + END IF | |
| 189 | + ! | |
| 190 | + CALL libtetrabz_tsmall_c2(e,V,tsmall) | |
| 191 | + ! | |
| 192 | + IF(V > thr) THEN | |
| 193 | + ! | |
| 194 | + ei2(1:4 ) = MATMUL(tsmall(1:4,1:4), ei1(indx(1:4), ib)) | |
| 195 | + ej2(1:4,1:nb) = MATMUL(tsmall(1:4,1:4), ej1(indx(1:4),1:nb)) | |
| 196 | + CALL libtetrabz_dblstep2(nb,ei2,ej2,w2) | |
| 197 | + w1(1:nb,indx(1:4)) = w1(1:nb, indx(1:4)) & | |
| 198 | + & + V * MATMUL(w2(1:nb,1:4), tsmall(1:4,1:4)) | |
| 199 | + ! | |
| 200 | + END IF | |
| 201 | + ! | |
| 202 | + CALL libtetrabz_tsmall_c3(e,V,tsmall) | |
| 203 | + ! | |
| 204 | + IF(V > thr) THEN | |
| 205 | + ! | |
| 206 | + ei2(1:4 ) = MATMUL(tsmall(1:4,1:4), ei1(indx(1:4), ib)) | |
| 207 | + ej2(1:4,1:nb) = MATMUL(tsmall(1:4,1:4), ej1(indx(1:4),1:nb)) | |
| 208 | + CALL libtetrabz_dblstep2(nb,ei2,ej2,w2) | |
| 209 | + w1(1:nb,indx(1:4)) = w1(1:nb, indx(1:4)) & | |
| 210 | + & + V * MATMUL(w2(1:nb,1:4), tsmall(1:4,1:4)) | |
| 211 | + ! | |
| 212 | + END IF | |
| 213 | + ! | |
| 214 | + ELSE IF(e(4) <= 0d0) THEN | |
| 215 | + ! | |
| 216 | + ei2(1:4 ) = ei1(1:4, ib) | |
| 217 | + ej2(1:4,1:nb) = ej1(1:4,1:nb) | |
| 218 | + CALL libtetrabz_dblstep2(nb,ei2,ej2,w2) | |
| 219 | + w1(1:nb,1:4) = w1(1:nb,1:4) + w2(1:nb,1:4) | |
| 220 | + ! | |
| 221 | + ELSE | |
| 222 | + ! | |
| 223 | + CYCLE | |
| 224 | + ! | |
| 225 | + END IF | |
| 226 | + ! | |
| 227 | + dblstep(1:nb,ib,ik_local(1:20,it)) = dblstep(1:nb,ib, ik_local(1:20,it)) & | |
| 228 | + & + MATMUL(w1(1:nb, 1:4), wlsm(1:4,1:20)) | |
| 229 | + ! | |
| 230 | + END DO ! ib | |
| 231 | + !$OMP END DO NOWAIT | |
| 232 | + ! | |
| 233 | + END DO ! it | |
| 234 | + ! | |
| 235 | + !$OMP END PARALLEL | |
| 236 | + ! | |
| 237 | + dblstep(1:nb,1:nb,1:nk_local) = dblstep(1:nb,1:nb,1:nk_local) / DBLE(6 * nkBZ) | |
| 238 | + ! | |
| 239 | +END SUBROUTINE libtetrabz_dblstep_main | |
| 240 | +! | |
| 241 | +! Tetrahedra method for theta( - de) | |
| 242 | +! | |
| 243 | +SUBROUTINE libtetrabz_dblstep2(nb,ei1,ej1,w1) | |
| 244 | + ! | |
| 245 | + USE libtetrabz_common, ONLY : libtetrabz_sort, & | |
| 246 | + & libtetrabz_tsmall_a1, libtetrabz_tsmall_b1, & | |
| 247 | + & libtetrabz_tsmall_b2, libtetrabz_tsmall_b3, & | |
| 248 | + & libtetrabz_tsmall_c1, libtetrabz_tsmall_c2, & | |
| 249 | + & libtetrabz_tsmall_c3 | |
| 250 | + IMPLICIT NONE | |
| 251 | + ! | |
| 252 | + INTEGER,INTENT(IN) :: nb | |
| 253 | + REAL(8),INTENT(IN) :: ei1(4), ej1(4,nb) | |
| 254 | + REAL(8),INTENT(OUT) :: w1(nb,4) | |
| 255 | + ! | |
| 256 | + INTEGER :: ib, indx(4) | |
| 257 | + REAL(8) :: e(4), thr = 1d-8, tsmall(4,4), V | |
| 258 | + ! | |
| 259 | + DO ib = 1, nb | |
| 260 | + ! | |
| 261 | + w1(ib,1:4) = 0d0 | |
| 262 | + e(1:4) = - ei1(1:4) + ej1(1:4,ib) | |
| 263 | + CALL libtetrabz_sort(4,e,indx) | |
| 264 | + ! | |
| 265 | + IF(ABS(e(1)) < thr .AND. ABS(e(4)) < thr) THEN | |
| 266 | + ! | |
| 267 | + ! Theta(0) = 0.5 | |
| 268 | + ! | |
| 269 | + V = 0.5d0 | |
| 270 | + w1(ib,1:4) = w1(ib,1:4) + V * 0.25d0 | |
| 271 | + ! | |
| 272 | + ELSE IF((e(1) <= 0d0 .AND. 0d0 < e(2)) .OR. (e(1) < 0d0 .AND. 0d0 <= e(2))) THEN | |
| 273 | + ! | |
| 274 | + CALL libtetrabz_tsmall_a1(e,V,tsmall) | |
| 275 | + w1(ib,indx(1:4)) = w1(ib,indx(1:4)) + V * SUM(tsmall(1:4,1:4), 1) * 0.25d0 | |
| 276 | + ! | |
| 277 | + ELSE IF((e(2) <= 0d0 .AND. 0d0 < e(3)) .OR. (e(2) < 0d0 .AND. 0d0 <= e(3))) THEN | |
| 278 | + ! | |
| 279 | + CALL libtetrabz_tsmall_b1(e,V,tsmall) | |
| 280 | + w1(ib,indx(1:4)) = w1(ib,indx(1:4)) + V * SUM(tsmall(1:4,1:4), 1) * 0.25d0 | |
| 281 | + ! | |
| 282 | + CALL libtetrabz_tsmall_b2(e,V,tsmall) | |
| 283 | + w1(ib,indx(1:4)) = w1(ib,indx(1:4)) + V * SUM(tsmall(1:4,1:4), 1) * 0.25d0 | |
| 284 | + ! | |
| 285 | + CALL libtetrabz_tsmall_b3(e,V,tsmall) | |
| 286 | + w1(ib,indx(1:4)) = w1(ib,indx(1:4)) + V * SUM(tsmall(1:4,1:4), 1) * 0.25d0 | |
| 287 | + ! | |
| 288 | + ELSE IF((e(3) <= 0d0 .AND. 0d0 < e(4)) .OR. (e(3) < 0d0 .AND. 0d0 <= e(4))) THEN | |
| 289 | + ! | |
| 290 | + CALL libtetrabz_tsmall_c1(e,V,tsmall) | |
| 291 | + w1(ib,indx(1:4)) = w1(ib,indx(1:4)) + V * SUM(tsmall(1:4,1:4), 1) * 0.25d0 | |
| 292 | + ! | |
| 293 | + CALL libtetrabz_tsmall_c2(e,V,tsmall) | |
| 294 | + w1(ib,indx(1:4)) = w1(ib,indx(1:4)) + V * SUM(tsmall(1:4,1:4), 1) * 0.25d0 | |
| 295 | + ! | |
| 296 | + CALL libtetrabz_tsmall_c3(e,V,tsmall) | |
| 297 | + w1(ib,indx(1:4)) = w1(ib,indx(1:4)) + V * SUM(tsmall(1:4,1:4), 1) * 0.25d0 | |
| 298 | + ! | |
| 299 | + ELSE IF(e(4) <= 0d0) THEN | |
| 300 | + ! | |
| 301 | + w1(ib,1:4) = w1(ib,1:4) + 0.25d0 | |
| 302 | + ! | |
| 303 | + END IF | |
| 304 | + ! | |
| 305 | + END DO ! ib = 1, nb | |
| 306 | + ! | |
| 307 | +END SUBROUTINE libtetrabz_dblstep2 | |
| 308 | +! | |
| 309 | +END MODULE libtetrabz_dblstep_mod |
| @@ -0,0 +1,309 @@ | ||
| 1 | +! | |
| 2 | +! Copyright (c) 2014 Mitsuaki Kawamura | |
| 3 | +! | |
| 4 | +! Permission is hereby granted, free of charge, to any person obtaining a | |
| 5 | +! copy of this software and associated documentation files (the | |
| 6 | +! "Software"), to deal in the Software without restriction, including | |
| 7 | +! without limitation the rights to use, copy, modify, merge, publish, | |
| 8 | +! distribute, sublicense, and/or sell copies of the Software, and to | |
| 9 | +! permit persons to whom the Software is furnished to do so, subject to | |
| 10 | +! the following conditions: | |
| 11 | +! | |
| 12 | +! The above copyright notice and this permission notice shall be included | |
| 13 | +! in all copies or substantial portions of the Software. | |
| 14 | +! | |
| 15 | +! THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS | |
| 16 | +! OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF | |
| 17 | +! MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. | |
| 18 | +! IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY | |
| 19 | +! CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, | |
| 20 | +! TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE | |
| 21 | +! SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE. | |
| 22 | +! | |
| 23 | +MODULE libtetrabz_dos_mod | |
| 24 | + ! | |
| 25 | + IMPLICIT NONE | |
| 26 | + ! | |
| 27 | + PRIVATE | |
| 28 | + PUBLIC libtetrabz_dos, libtetrabz_intdos | |
| 29 | + ! | |
| 30 | +CONTAINS | |
| 31 | +! | |
| 32 | +! Compute DOS | |
| 33 | +! | |
| 34 | +SUBROUTINE libtetrabz_dos(ltetra,bvec,nb,nge,eig,ngw,wght,ne,e0,comm) BIND(C) | |
| 35 | + ! | |
| 36 | + USE ISO_C_BINDING | |
| 37 | + USE libtetrabz_common, ONLY : libtetrabz_initialize, libtetrabz_interpol_indx, libtetrabz_mpisum_dv | |
| 38 | + IMPLICIT NONE | |
| 39 | + ! | |
| 40 | + INTEGER(C_INT),INTENT(IN) :: ltetra, nb, nge(3), ngw(3), ne | |
| 41 | + REAL(C_DOUBLE),INTENT(IN) :: bvec(9), eig(nb,PRODUCT(nge(1:3))), e0(ne) | |
| 42 | + REAL(C_DOUBLE),INTENT(OUT) :: wght(ne*nb,PRODUCT(ngw(1:3))) | |
| 43 | + INTEGER(C_INT),INTENT(IN),OPTIONAL :: comm | |
| 44 | + ! | |
| 45 | + LOGICAL :: linterpol | |
| 46 | + INTEGER :: nt_local, nk_local, nkBZ, ik, kintp(8) | |
| 47 | + INTEGER,ALLOCATABLE :: ik_global(:,:), ik_local(:,:) | |
| 48 | + REAL(8) :: wlsm(4,20), wintp(1,8) | |
| 49 | + REAL(8),ALLOCATABLE :: wghtd(:,:,:), kvec(:,:) | |
| 50 | + ! | |
| 51 | + IF(PRESENT(comm)) THEN | |
| 52 | + CALL libtetrabz_initialize(ltetra,nge,ngw,bvec,linterpol,wlsm,nk_local,& | |
| 53 | + & nt_local,nkBZ,ik_global,ik_local,kvec,comm) | |
| 54 | + ELSE | |
| 55 | + CALL libtetrabz_initialize(ltetra,nge,ngw,bvec,linterpol,wlsm,nk_local,& | |
| 56 | + & nt_local,nkBZ,ik_global,ik_local,kvec) | |
| 57 | + END IF | |
| 58 | + ! | |
| 59 | + IF(linterpol) THEN | |
| 60 | + ! | |
| 61 | + ALLOCATE(wghtd(ne*nb,1,nk_local)) | |
| 62 | + CALL libtetrabz_dos_main(wlsm,nt_local,ik_global,ik_local,nb,nkBZ,eig,ne,e0,nk_local,wghtd) | |
| 63 | + ! | |
| 64 | + ! Interpolation | |
| 65 | + ! | |
| 66 | + wght(1:ne*nb,1:PRODUCT(ngw(1:3))) = 0d0 | |
| 67 | + DO ik = 1, nk_local | |
| 68 | + CALL libtetrabz_interpol_indx(ngw,kvec(1:3,ik),kintp,wintp) | |
| 69 | + wght(1:ne*nb,kintp(1:8)) = wght(1:ne*nb, kintp(1:8)) & | |
| 70 | + & + MATMUL(wghtd(1:ne*nb,1:1,ik), wintp(1:1,1:8)) | |
| 71 | + END DO ! ik = 1, nk_local | |
| 72 | + DEALLOCATE(wghtd, kvec) | |
| 73 | + ! | |
| 74 | + IF(PRESENT(comm)) CALL libtetrabz_mpisum_dv(comm, ne*nb*PRODUCT(ngw(1:3)), wght) | |
| 75 | + ! | |
| 76 | + ELSE | |
| 77 | + CALL libtetrabz_dos_main(wlsm,nt_local,ik_global,ik_local,nb,nkBZ,eig,ne,e0,nk_local,wght) | |
| 78 | + END IF | |
| 79 | + ! | |
| 80 | + DEALLOCATE(ik_global, ik_local) | |
| 81 | + ! | |
| 82 | +END SUBROUTINE libtetrabz_dos | |
| 83 | +! | |
| 84 | +! Compute Integrated DOS | |
| 85 | +! | |
| 86 | +SUBROUTINE libtetrabz_intdos(ltetra,bvec,nb,nge,eig,ngw,wght,ne,e0,comm) BIND(C) | |
| 87 | + ! | |
| 88 | + USE ISO_C_BINDING | |
| 89 | + USE libtetrabz_common, ONLY : libtetrabz_initialize, libtetrabz_interpol_indx, libtetrabz_mpisum_dv | |
| 90 | + IMPLICIT NONE | |
| 91 | + ! | |
| 92 | + INTEGER(C_INT),INTENT(IN) :: ltetra, nb, nge(3), ngw(3), ne | |
| 93 | + REAL(C_DOUBLE),INTENT(IN) :: bvec(9), eig(nb,PRODUCT(nge(1:3))), e0(ne) | |
| 94 | + REAL(C_DOUBLE),INTENT(OUT) :: wght(ne*nb,PRODUCT(ngw(1:3))) | |
| 95 | + INTEGER(C_INT),INTENT(IN),OPTIONAL :: comm | |
| 96 | + ! | |
| 97 | + LOGICAL :: linterpol | |
| 98 | + INTEGER :: nt_local, nk_local, nkBZ, ik, kintp(8) | |
| 99 | + INTEGER,ALLOCATABLE :: ik_global(:,:), ik_local(:,:) | |
| 100 | + REAL(8) :: wlsm(4,20), wintp(1,8) | |
| 101 | + REAL(8),ALLOCATABLE :: wghtd(:,:,:), kvec(:,:) | |
| 102 | + ! | |
| 103 | + IF(PRESENT(comm)) THEN | |
| 104 | + CALL libtetrabz_initialize(ltetra,nge,ngw,bvec,linterpol,wlsm,nk_local,& | |
| 105 | + & nt_local,nkBZ,ik_global,ik_local,kvec,comm) | |
| 106 | + ELSE | |
| 107 | + CALL libtetrabz_initialize(ltetra,nge,ngw,bvec,linterpol,wlsm,nk_local,& | |
| 108 | + & nt_local,nkBZ,ik_global,ik_local,kvec) | |
| 109 | + END IF | |
| 110 | + ! | |
| 111 | + IF(linterpol) THEN | |
| 112 | + ! | |
| 113 | + ALLOCATE(wghtd(ne*nb,1,nk_local)) | |
| 114 | + CALL libtetrabz_intdos_main(wlsm,nt_local,ik_global,ik_local,nb,nkBZ,eig,ne,e0,nk_local,wghtd) | |
| 115 | + ! | |
| 116 | + ! Interpolation | |
| 117 | + ! | |
| 118 | + wght(1:ne*nb,1:PRODUCT(ngw(1:3))) = 0d0 | |
| 119 | + DO ik = 1, nk_local | |
| 120 | + CALL libtetrabz_interpol_indx(ngw,kvec(1:3,ik),kintp,wintp) | |
| 121 | + wght(1:ne*nb,kintp(1:8)) = wght(1:ne*nb, kintp(1:8)) & | |
| 122 | + & + MATMUL(wghtd(1:ne*nb,1:1,ik), wintp(1:1,1:8)) | |
| 123 | + END DO ! ik = 1, nk_local | |
| 124 | + DEALLOCATE(wghtd, kvec) | |
| 125 | + ! | |
| 126 | + IF(PRESENT(comm)) CALL libtetrabz_mpisum_dv(comm, ne*nb*PRODUCT(ngw(1:3)), wght) | |
| 127 | + ! | |
| 128 | + ELSE | |
| 129 | + CALL libtetrabz_intdos_main(wlsm,nt_local,ik_global,ik_local,nb,nkBZ,eig,ne,e0,nk_local,wght) | |
| 130 | + END IF | |
| 131 | + ! | |
| 132 | + DEALLOCATE(ik_global, ik_local) | |
| 133 | + ! | |
| 134 | +END SUBROUTINE libtetrabz_intdos | |
| 135 | +! | |
| 136 | +! Main SUBROUTINE for Dos : Delta(E - E1) | |
| 137 | +! | |
| 138 | +SUBROUTINE libtetrabz_dos_main(wlsm,nt_local,ik_global,ik_local,nb,nkBZ,eig,ne,e0,nk_local,dos) | |
| 139 | + ! | |
| 140 | + USE libtetrabz_common, ONLY : libtetrabz_sort, & | |
| 141 | + & libtetrabz_triangle_a1, libtetrabz_triangle_b1, & | |
| 142 | + & libtetrabz_triangle_b2, libtetrabz_triangle_c1 | |
| 143 | + IMPLICIT NONE | |
| 144 | + ! | |
| 145 | + INTEGER,INTENT(IN) :: nt_local, nb, nkBZ, nk_local, ne, & | |
| 146 | + & ik_global(20,nt_local), ik_local(20,nt_local) | |
| 147 | + REAL(8),INTENT(IN) :: wlsm(4,20), eig(nb,nkBZ), e0(ne) | |
| 148 | + REAL(8),INTENT(OUT) :: dos(ne,nb,nk_local) | |
| 149 | + ! | |
| 150 | + INTEGER :: ib, it, ie, indx(4) | |
| 151 | + REAL(8) :: e(4), ei1(4,nb), tsmall(3,4), V, w1(ne,4) | |
| 152 | + ! | |
| 153 | + dos(1:ne, 1:nb, 1:nk_local) = 0d0 | |
| 154 | + ! | |
| 155 | + !$OMP PARALLEL DEFAULT(NONE) & | |
| 156 | + !$OMP & SHARED(dos,eig,e0,ik_global,ik_local,nb,ne,nt_local,wlsm) & | |
| 157 | + !$OMP & PRIVATE(e,ei1,ib,ie,indx,it,tsmall,V,w1) | |
| 158 | + ! | |
| 159 | + DO it = 1, nt_local | |
| 160 | + ! | |
| 161 | + DO ib = 1, nb | |
| 162 | + ei1(1:4,ib) = MATMUL(wlsm(1:4,1:20), eig(ib,ik_global(1:20,it))) | |
| 163 | + END DO | |
| 164 | + ! | |
| 165 | + !$OMP DO | |
| 166 | + DO ib = 1, nb | |
| 167 | + ! | |
| 168 | + w1(1:ne,1:4) = 0d0 | |
| 169 | + e(1:4) = ei1(1:4, ib) | |
| 170 | + CALL libtetrabz_sort(4,e,indx) | |
| 171 | + ! | |
| 172 | + DO ie = 1, ne | |
| 173 | + ! | |
| 174 | + IF((e(1) < e0(ie) .AND. e0(ie) <= e(2)) .OR. & | |
| 175 | + & (e(1) <= e0(ie) .AND. e0(ie) < e(2))) THEN | |
| 176 | + ! | |
| 177 | + CALL libtetrabz_triangle_a1(e(1:4) - e0(ie),V,tsmall) | |
| 178 | + w1(ie,indx(1:4)) = w1(ie,indx(1:4)) + V * SUM(tsmall(1:3,1:4), 1) / 3d0 | |
| 179 | + ! | |
| 180 | + ELSE IF((e(2) < e0(ie) .AND. e0(ie) <= e(3)) .OR. & | |
| 181 | + & (e(2) <= e0(ie) .AND. e0(ie) < e(3))) THEN | |
| 182 | + ! | |
| 183 | + CALL libtetrabz_triangle_b1(e(1:4) - e0(ie),V,tsmall) | |
| 184 | + w1(ie,indx(1:4)) = w1(ie,indx(1:4)) + V * SUM(tsmall(1:3,1:4), 1) / 3d0 | |
| 185 | + ! | |
| 186 | + CALL libtetrabz_triangle_b2(e(1:4) - e0(ie),V,tsmall) | |
| 187 | + w1(ie,indx(1:4)) = w1(ie,indx(1:4)) + V * SUM(tsmall(1:3,1:4), 1) / 3d0 | |
| 188 | + ! | |
| 189 | + ELSE IF((e(3) < e0(ie) .AND. e0(ie) <= e(4)) .OR. & | |
| 190 | + & (e(3) <= e0(ie) .AND. e0(ie) < e(4))) THEN | |
| 191 | + ! | |
| 192 | + CALL libtetrabz_triangle_c1(e(1:4) - e0(ie),V,tsmall) | |
| 193 | + w1(ie,indx(1:4)) = w1(ie,indx(1:4)) + V * SUM(tsmall(1:3,1:4), 1) / 3d0 | |
| 194 | + ! | |
| 195 | + END IF | |
| 196 | + ! | |
| 197 | + END DO ! ie | |
| 198 | + ! | |
| 199 | + dos(1:ne,ib,ik_local(1:20,it)) = dos(1:ne,ib, ik_local(1:20,it)) & | |
| 200 | + & + MATMUL(w1(1:ne, 1:4), wlsm(1:4,1:20)) | |
| 201 | + ! | |
| 202 | + END DO ! ib | |
| 203 | + !$OMP END DO NOWAIT | |
| 204 | + ! | |
| 205 | + END DO ! it | |
| 206 | + ! | |
| 207 | + !$OMP END PARALLEL | |
| 208 | + ! | |
| 209 | + dos(1:ne,1:nb,1:nk_local) = dos(1:ne,1:nb,1:nk_local) / DBLE(6 * nkBZ) | |
| 210 | + ! | |
| 211 | +END SUBROUTINE libtetrabz_dos_main | |
| 212 | +! | |
| 213 | +! Main SUBROUTINE for integrated Dos : theta(E - E1) | |
| 214 | +! | |
| 215 | +SUBROUTINE libtetrabz_intdos_main(wlsm,nt_local,ik_global,ik_local,nb,nkBZ,eig,ne,e0,nk_local,intdos) | |
| 216 | + ! | |
| 217 | + USE libtetrabz_common, ONLY : libtetrabz_sort, & | |
| 218 | + & libtetrabz_tsmall_a1, libtetrabz_tsmall_b1, & | |
| 219 | + & libtetrabz_tsmall_b2, libtetrabz_tsmall_b3, & | |
| 220 | + & libtetrabz_tsmall_c1, libtetrabz_tsmall_c2, & | |
| 221 | + & libtetrabz_tsmall_c3 | |
| 222 | + IMPLICIT NONE | |
| 223 | + ! | |
| 224 | + INTEGER,INTENT(IN) :: nt_local, nb, nkBZ, nk_local, ne, & | |
| 225 | + & ik_global(20,nt_local), ik_local(20,nt_local) | |
| 226 | + REAL(8),INTENT(IN) :: wlsm(4,20), eig(nb,nkBZ), e0(ne) | |
| 227 | + REAL(8),INTENT(OUT) :: intdos(ne,nb,nk_local) | |
| 228 | + ! | |
| 229 | + INTEGER :: ib, it, ie, indx(4) | |
| 230 | + REAL(8) :: e(4), ei1(4,nb), tsmall(4,4), V, w1(ne,4) | |
| 231 | + ! | |
| 232 | + intdos(1:ne, 1:nb, 1:nk_local) = 0d0 | |
| 233 | + ! | |
| 234 | + !$OMP PARALLEL DEFAULT(NONE) & | |
| 235 | + !$OMP & SHARED(eig,e0,ik_global,ik_local,intdos,nb,ne,nt_local,wlsm) & | |
| 236 | + !$OMP & PRIVATE(e,ei1,ib,ie,indx,it,tsmall,V,w1) | |
| 237 | + ! | |
| 238 | + DO it = 1, nt_local | |
| 239 | + ! | |
| 240 | + DO ib = 1, nb | |
| 241 | + ei1(1:4,ib) = MATMUL(wlsm(1:4,1:20), eig(ib,ik_global(1:20,it))) | |
| 242 | + END DO | |
| 243 | + ! | |
| 244 | + !$OMP DO | |
| 245 | + DO ib = 1, nb | |
| 246 | + ! | |
| 247 | + w1(1:ne,1:4) = 0d0 | |
| 248 | + e(1:4) = ei1(1:4, ib) | |
| 249 | + CALL libtetrabz_sort(4,e,indx) | |
| 250 | + ! | |
| 251 | + DO ie = 1, ne | |
| 252 | + ! | |
| 253 | + IF((e(1) <= e0(ie) .AND. e0(ie) < e(2)) .OR. & | |
| 254 | + & (e(1) < e0(ie) .AND. e0(ie) <= e(2))) THEN | |
| 255 | + ! | |
| 256 | + CALL libtetrabz_tsmall_a1(e - e0(ie),V,tsmall) | |
| 257 | + w1(ie,indx(1:4)) = w1(ie,indx(1:4)) + V * SUM(tsmall(1:4,1:4), 1) * 0.25d0 | |
| 258 | + ! | |
| 259 | + ELSE IF((e(2) <= e0(ie) .AND. e0(ie) < e(3)) .OR. & | |
| 260 | + & (e(2) < e0(ie) .AND. e0(ie) <= e(3))) THEN | |
| 261 | + ! | |
| 262 | + CALL libtetrabz_tsmall_b1(e - e0(ie),V,tsmall) | |
| 263 | + w1(ie,indx(1:4)) = w1(ie,indx(1:4)) + V * SUM(tsmall(1:4,1:4), 1) * 0.25d0 | |
| 264 | + ! | |
| 265 | + CALL libtetrabz_tsmall_b2(e - e0(ie),V,tsmall) | |
| 266 | + w1(ie,indx(1:4)) = w1(ie,indx(1:4)) + V * SUM(tsmall(1:4,1:4), 1) * 0.25d0 | |
| 267 | + ! | |
| 268 | + CALL libtetrabz_tsmall_b3(e - e0(ie),V,tsmall) | |
| 269 | + w1(ie,indx(1:4)) = w1(ie,indx(1:4)) + V * SUM(tsmall(1:4,1:4), 1) * 0.25d0 | |
| 270 | + ! | |
| 271 | + ELSE IF((e(3) <= e0(ie) .AND. e0(ie) < e(4)) .OR. & | |
| 272 | + & (e(3) < e0(ie) .AND. e0(ie) <= e(4))) THEN | |
| 273 | + ! | |
| 274 | + CALL libtetrabz_tsmall_c1(e - e0(ie),V,tsmall) | |
| 275 | + w1(ie,indx(1:4)) = w1(ie,indx(1:4)) + V * SUM(tsmall(1:4,1:4), 1) * 0.25d0 | |
| 276 | + ! | |
| 277 | + CALL libtetrabz_tsmall_c2(e - e0(ie),V,tsmall) | |
| 278 | + w1(ie,indx(1:4)) = w1(ie,indx(1:4)) + V * SUM(tsmall(1:4,1:4), 1) * 0.25d0 | |
| 279 | + ! | |
| 280 | + CALL libtetrabz_tsmall_c3(e - e0(ie),V,tsmall) | |
| 281 | + w1(ie,indx(1:4)) = w1(ie,indx(1:4)) + V * SUM(tsmall(1:4,1:4), 1) * 0.25d0 | |
| 282 | + ! | |
| 283 | + ELSE IF(e(4) <= e0(ie)) THEN | |
| 284 | + ! | |
| 285 | + w1(ie,1:4) = 0.25d0 | |
| 286 | + ! | |
| 287 | + ELSE | |
| 288 | + ! | |
| 289 | + CYCLE | |
| 290 | + ! | |
| 291 | + END IF | |
| 292 | + ! | |
| 293 | + END DO ! ie | |
| 294 | + ! | |
| 295 | + intdos(1:ne,ib,ik_local(1:20,it)) = intdos(1:ne,ib, ik_local(1:20,it)) & | |
| 296 | + & + MATMUL(w1(1:ne, 1:4), wlsm(1:4,1:20)) | |
| 297 | + ! | |
| 298 | + END DO ! ib | |
| 299 | + !$OMP END DO NOWAIT | |
| 300 | + ! | |
| 301 | + END DO ! it | |
| 302 | + ! | |
| 303 | + !$OMP END PARALLEL | |
| 304 | + ! | |
| 305 | + intdos(1:ne,1:nb,1:nk_local) = intdos(1:ne,1:nb,1:nk_local) / DBLE(6 * nkBZ) | |
| 306 | + ! | |
| 307 | +END SUBROUTINE libtetrabz_intdos_main | |
| 308 | +! | |
| 309 | +END MODULE libtetrabz_dos_mod |
| @@ -0,0 +1,403 @@ | ||
| 1 | +! | |
| 2 | +! Copyright (c) 2014 Mitsuaki Kawamura | |
| 3 | +! | |
| 4 | +! Permission is hereby granted, free of charge, to any person obtaining a | |
| 5 | +! copy of this software and associated documentation files (the | |
| 6 | +! "Software"), to deal in the Software without restriction, including | |
| 7 | +! without limitation the rights to use, copy, modify, merge, publish, | |
| 8 | +! distribute, sublicense, and/or sell copies of the Software, and to | |
| 9 | +! permit persons to whom the Software is furnished to do so, subject to | |
| 10 | +! the following conditions: | |
| 11 | +! | |
| 12 | +! The above copyright notice and this permission notice shall be included | |
| 13 | +! in all copies or substantial portions of the Software. | |
| 14 | +! | |
| 15 | +! THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS | |
| 16 | +! OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF | |
| 17 | +! MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. | |
| 18 | +! IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY | |
| 19 | +! CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, | |
| 20 | +! TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE | |
| 21 | +! SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE. | |
| 22 | +! | |
| 23 | +MODULE libtetrabz_fermigr_mod | |
| 24 | + ! | |
| 25 | + IMPLICIT NONE | |
| 26 | + ! | |
| 27 | + PRIVATE | |
| 28 | + PUBLIC libtetrabz_fermigr | |
| 29 | + ! | |
| 30 | +CONTAINS | |
| 31 | +! | |
| 32 | +! Compute Fermi's golden rule | |
| 33 | +! | |
| 34 | +SUBROUTINE libtetrabz_fermigr(ltetra,bvec,nb,nge,eig1,eig2,ngw,wght,ne,e0,comm) BIND(C) | |
| 35 | + ! | |
| 36 | + USE ISO_C_BINDING | |
| 37 | + USE libtetrabz_common, ONLY : libtetrabz_initialize, libtetrabz_interpol_indx, libtetrabz_mpisum_dv | |
| 38 | + IMPLICIT NONE | |
| 39 | + ! | |
| 40 | + INTEGER(C_INT),INTENT(IN) :: ltetra, nb, nge(3), ngw(3), ne | |
| 41 | + REAL(C_DOUBLE),INTENT(IN) :: bvec(9), e0(ne), eig1(nb,PRODUCT(nge(1:3))), eig2(nb,PRODUCT(nge(1:3))) | |
| 42 | + REAL(C_DOUBLE),INTENT(OUT) :: wght(ne*nb*nb,PRODUCT(ngw(1:3))) | |
| 43 | + INTEGER(C_INT),INTENT(IN),OPTIONAL :: comm | |
| 44 | + ! | |
| 45 | + LOGICAL :: linterpol | |
| 46 | + INTEGER :: nt_local, nk_local, nkBZ, ik, kintp(8) | |
| 47 | + INTEGER,ALLOCATABLE :: ik_global(:,:), ik_local(:,:) | |
| 48 | + REAL(8) :: wlsm(4,20), wintp(1,8) | |
| 49 | + REAL(8),ALLOCATABLE :: wghtd(:,:,:), kvec(:,:) | |
| 50 | + ! | |
| 51 | + IF(PRESENT(comm)) THEN | |
| 52 | + CALL libtetrabz_initialize(ltetra,nge,ngw,bvec,linterpol,wlsm,nk_local,& | |
| 53 | + & nt_local,nkBZ,ik_global,ik_local,kvec,comm) | |
| 54 | + ELSE | |
| 55 | + CALL libtetrabz_initialize(ltetra,nge,ngw,bvec,linterpol,wlsm,nk_local,& | |
| 56 | + & nt_local,nkBZ,ik_global,ik_local,kvec) | |
| 57 | + END IF | |
| 58 | + ! | |
| 59 | + IF(linterpol) THEN | |
| 60 | + ! | |
| 61 | + ALLOCATE(wghtd(ne*nb*nb,1,nk_local)) | |
| 62 | + CALL libtetrabz_fermigr_main(wlsm,nt_local,ik_global,ik_local,nb,nkBZ,eig1,eig2,ne,e0,nk_local,wghtd) | |
| 63 | + ! | |
| 64 | + ! Interpolation | |
| 65 | + ! | |
| 66 | + wght(1:ne*nb*nb,1:PRODUCT(ngw(1:3))) = 0d0 | |
| 67 | + DO ik = 1, nk_local | |
| 68 | + CALL libtetrabz_interpol_indx(ngw,kvec(1:3,ik),kintp,wintp) | |
| 69 | + wght(1:ne*nb*nb,kintp(1:8)) = wght(1:ne*nb*nb, kintp(1:8)) & | |
| 70 | + & + MATMUL(wghtd(1:ne*nb*nb,1:1,ik), wintp(1:1,1:8)) | |
| 71 | + END DO ! ik = 1, nk_local | |
| 72 | + DEALLOCATE(wghtd, kvec) | |
| 73 | + ! | |
| 74 | + IF(PRESENT(comm)) CALL libtetrabz_mpisum_dv(comm, ne*nb*nb*PRODUCT(ngw(1:3)), wght) | |
| 75 | + ! | |
| 76 | + ELSE | |
| 77 | + CALL libtetrabz_fermigr_main(wlsm,nt_local,ik_global,ik_local,nb,nkBZ,eig1,eig2,ne,e0,nk_local,wght) | |
| 78 | + END IF | |
| 79 | + ! | |
| 80 | + DEALLOCATE(ik_global, ik_local) | |
| 81 | + ! | |
| 82 | +END SUBROUTINE libtetrabz_fermigr | |
| 83 | +! | |
| 84 | +! Main SUBROUTINE for Fermi's Gorlden rule : Theta(- E1) * Theta(E2) * Delta(E2 - E1 - w) | |
| 85 | +! | |
| 86 | +SUBROUTINE libtetrabz_fermigr_main(wlsm,nt_local,ik_global,ik_local,nb,nkBZ,eig1,eig2,ne,e0,nk_local,fermigr) | |
| 87 | + ! | |
| 88 | + USE libtetrabz_common, ONLY : libtetrabz_sort, & | |
| 89 | + & libtetrabz_tsmall_a1, libtetrabz_tsmall_b1, & | |
| 90 | + & libtetrabz_tsmall_b2, libtetrabz_tsmall_b3, & | |
| 91 | + & libtetrabz_tsmall_c1, libtetrabz_tsmall_c2, & | |
| 92 | + & libtetrabz_tsmall_c3 | |
| 93 | + IMPLICIT NONE | |
| 94 | + ! | |
| 95 | + INTEGER,INTENT(IN) :: nt_local, nb, nkBZ, nk_local, ne, & | |
| 96 | + & ik_global(20,nt_local), ik_local(20,nt_local) | |
| 97 | + REAL(8),INTENT(IN) :: wlsm(4,20), eig1(nb,nkBZ), eig2(nb,nkBZ), e0(ne) | |
| 98 | + REAL(8),INTENT(OUT) :: fermigr(ne*nb,nb,nk_local) | |
| 99 | + ! | |
| 100 | + INTEGER :: it, ib, indx(4) | |
| 101 | + REAL(8) :: e(4), ei1(4,nb), ei2(4), ej1(4,nb), ej2(4,nb), thr = 1d-10, tsmall(4,4), V, w1(ne*nb,4), w2(ne*nb,4) | |
| 102 | + ! | |
| 103 | + fermigr(1:ne*nb,1:nb,1:nk_local) = 0d0 | |
| 104 | + ! | |
| 105 | + !$OMP PARALLEL DEFAULT(NONE) & | |
| 106 | + !$OMP & SHARED(eig1,eig2,e0,fermigr,ik_global,ik_local,nb,ne,nt_local,thr,wlsm) & | |
| 107 | + !$OMP & PRIVATE(e,ei1,ei2,ej1,ej2,ib,indx,it,tsmall,V,w1,w2) | |
| 108 | + ! | |
| 109 | + DO it = 1, nt_local | |
| 110 | + ! | |
| 111 | + DO ib = 1, nb | |
| 112 | + ei1(1:4, ib) = MATMUL(wlsm(1:4,1:20), eig1(ib, ik_global(1:20,it))) | |
| 113 | + ej1(1:4, ib) = MATMUL(wlsm(1:4,1:20), eig2(ib, ik_global(1:20,it))) | |
| 114 | + END DO | |
| 115 | + ! | |
| 116 | + !$OMP DO | |
| 117 | + DO ib = 1, nb | |
| 118 | + ! | |
| 119 | + w1(1:ne*nb,1:4) = 0d0 | |
| 120 | + e(1:4) = ei1(1:4, ib) | |
| 121 | + CALL libtetrabz_sort(4,e,indx) | |
| 122 | + ! | |
| 123 | + IF(e(1) <= 0d0 .AND. 0d0 < e(2)) THEN | |
| 124 | + ! | |
| 125 | + CALL libtetrabz_tsmall_a1(e,V,tsmall) | |
| 126 | + ! | |
| 127 | + IF(V > thr) THEN | |
| 128 | + ! | |
| 129 | + ei2(1:4 ) = MATMUL(tsmall(1:4,1:4), ei1(indx(1:4), ib)) | |
| 130 | + ej2(1:4,1:nb) = MATMUL(tsmall(1:4,1:4), ej1(indx(1:4),1:nb)) | |
| 131 | + CALL libtetrabz_fermigr2(nb,ne,e0,ei2,ej2,w2) | |
| 132 | + w1(1:ne*nb,indx(1:4)) = w1(1:ne*nb,indx(1:4)) & | |
| 133 | + & + V * MATMUL(w2(1:ne*nb, 1:4 ), tsmall(1:4,1:4)) | |
| 134 | + ! | |
| 135 | + END IF | |
| 136 | + ! | |
| 137 | + ELSE IF( e(2) <= 0d0 .AND. 0d0 < e(3)) THEN | |
| 138 | + ! | |
| 139 | + CALL libtetrabz_tsmall_b1(e,V,tsmall) | |
| 140 | + ! | |
| 141 | + IF(V > thr) THEN | |
| 142 | + ! | |
| 143 | + ei2(1:4 ) = MATMUL(tsmall(1:4,1:4), ei1(indx(1:4), ib)) | |
| 144 | + ej2(1:4,1:nb) = MATMUL(tsmall(1:4,1:4), ej1(indx(1:4),1:nb)) | |
| 145 | + CALL libtetrabz_fermigr2(nb,ne,e0,ei2,ej2,w2) | |
| 146 | + w1(1:ne*nb,indx(1:4)) = w1(1:ne*nb,indx(1:4)) & | |
| 147 | + & + V * MATMUL(w2(1:ne*nb, 1:4 ), tsmall(1:4,1:4)) | |
| 148 | + ! | |
| 149 | + END IF | |
| 150 | + ! | |
| 151 | + CALL libtetrabz_tsmall_b2(e,V,tsmall) | |
| 152 | + ! | |
| 153 | + IF(V > thr) THEN | |
| 154 | + ! | |
| 155 | + ei2(1:4 ) = MATMUL(tsmall(1:4,1:4), ei1(indx(1:4), ib)) | |
| 156 | + ej2(1:4,1:nb) = MATMUL(tsmall(1:4,1:4), ej1(indx(1:4),1:nb)) | |
| 157 | + CALL libtetrabz_fermigr2(nb,ne,e0,ei2,ej2,w2) | |
| 158 | + w1(1:ne*nb,indx(1:4)) = w1(1:ne*nb,indx(1:4)) & | |
| 159 | + & + V * MATMUL(w2(1:ne*nb, 1:4 ), tsmall(1:4,1:4)) | |
| 160 | + ! | |
| 161 | + END IF | |
| 162 | + ! | |
| 163 | + CALL libtetrabz_tsmall_b3(e,V,tsmall) | |
| 164 | + ! | |
| 165 | + IF(V > thr) THEN | |
| 166 | + ! | |
| 167 | + ei2(1:4 ) = MATMUL(tsmall(1:4,1:4), ei1(indx(1:4), ib)) | |
| 168 | + ej2(1:4,1:nb) = MATMUL(tsmall(1:4,1:4), ej1(indx(1:4),1:nb)) | |
| 169 | + CALL libtetrabz_fermigr2(nb,ne,e0,ei2,ej2,w2) | |
| 170 | + w1(1:ne*nb,indx(1:4)) = w1(1:ne*nb,indx(1:4)) & | |
| 171 | + & + V * MATMUL(w2(1:ne*nb, 1:4 ), tsmall(1:4,1:4)) | |
| 172 | + ! | |
| 173 | + END IF | |
| 174 | + ! | |
| 175 | + ELSE IF( e(3) <= 0d0 .AND. 0d0 < e(4)) THEN | |
| 176 | + ! | |
| 177 | + CALL libtetrabz_tsmall_c1(e,V,tsmall) | |
| 178 | + ! | |
| 179 | + IF(V > thr) THEN | |
| 180 | + ! | |
| 181 | + ei2(1:4 ) = MATMUL(tsmall(1:4,1:4), ei1(indx(1:4), ib)) | |
| 182 | + ej2(1:4,1:nb) = MATMUL(tsmall(1:4,1:4), ej1(indx(1:4),1:nb)) | |
| 183 | + CALL libtetrabz_fermigr2(nb,ne,e0,ei2,ej2,w2) | |
| 184 | + w1(1:ne*nb,indx(1:4)) = w1(1:ne*nb,indx(1:4)) & | |
| 185 | + & + V * MATMUL(w2(1:ne*nb, 1:4 ), tsmall(1:4,1:4)) | |
| 186 | + ! | |
| 187 | + END IF | |
| 188 | + ! | |
| 189 | + CALL libtetrabz_tsmall_c2(e,V,tsmall) | |
| 190 | + ! | |
| 191 | + IF(V > thr) THEN | |
| 192 | + ! | |
| 193 | + ei2(1:4 ) = MATMUL(tsmall(1:4,1:4), ei1(indx(1:4), ib)) | |
| 194 | + ej2(1:4,1:nb) = MATMUL(tsmall(1:4,1:4), ej1(indx(1:4),1:nb)) | |
| 195 | + CALL libtetrabz_fermigr2(nb,ne,e0,ei2,ej2,w2) | |
| 196 | + w1(1:ne*nb,indx(1:4)) = w1(1:ne*nb,indx(1:4)) & | |
| 197 | + & + V * MATMUL(w2(1:ne*nb, 1:4 ), tsmall(1:4,1:4)) | |
| 198 | + ! | |
| 199 | + END IF | |
| 200 | + ! | |
| 201 | + CALL libtetrabz_tsmall_c3(e,V,tsmall) | |
| 202 | + ! | |
| 203 | + IF(V > thr) THEN | |
| 204 | + ! | |
| 205 | + ei2(1:4 ) = MATMUL(tsmall(1:4,1:4), ei1(indx(1:4), ib)) | |
| 206 | + ej2(1:4,1:nb) = MATMUL(tsmall(1:4,1:4), ej1(indx(1:4),1:nb)) | |
| 207 | + CALL libtetrabz_fermigr2(nb,ne,e0,ei2,ej2,w2) | |
| 208 | + w1(1:ne*nb,indx(1:4)) = w1(1:ne*nb,indx(1:4)) & | |
| 209 | + & + V * MATMUL(w2(1:ne*nb, 1:4 ), tsmall(1:4,1:4)) | |
| 210 | + ! | |
| 211 | + END IF | |
| 212 | + ! | |
| 213 | + ELSE IF(e(4) <= 0d0) THEN | |
| 214 | + ! | |
| 215 | + ei2(1:4 ) = ei1(1:4, ib) | |
| 216 | + ej2(1:4,1:nb) = ej1(1:4,1:nb) | |
| 217 | + CALL libtetrabz_fermigr2(nb,ne,e0,ei2,ej2,w2) | |
| 218 | + w1(1:ne*nb,1:4) = w1(1:ne*nb,1:4) + w2(1:ne*nb,1:4) | |
| 219 | + ! | |
| 220 | + END IF | |
| 221 | + ! | |
| 222 | + fermigr(1:ne*nb,ib,ik_local(1:20,it)) = fermigr(1:ne*nb,ib, ik_local(1:20,it)) & | |
| 223 | + & + MATMUL(w1(1:ne*nb,1:4), wlsm(1:4,1:20)) | |
| 224 | + ! | |
| 225 | + END DO ! ib = 1, nb | |
| 226 | + !$OMP END DO NOWAIT | |
| 227 | + ! | |
| 228 | + END DO ! it | |
| 229 | + ! | |
| 230 | + !$OMP END PARALLEL | |
| 231 | + ! | |
| 232 | + fermigr(1:ne*nb,1:nb,1:nk_local) = fermigr(1:ne*nb,1:nb,1:nk_local) / DBLE(6 * nkBZ) | |
| 233 | + ! | |
| 234 | +END SUBROUTINE libtetrabz_fermigr_main | |
| 235 | +! | |
| 236 | +! Tetrahedra method for theta( - E2) | |
| 237 | +! | |
| 238 | +SUBROUTINE libtetrabz_fermigr2(nb,ne,e0,ei1,ej1,w1) | |
| 239 | + ! | |
| 240 | + USE libtetrabz_common, ONLY : libtetrabz_sort, & | |
| 241 | + & libtetrabz_tsmall_a1, libtetrabz_tsmall_b1, & | |
| 242 | + & libtetrabz_tsmall_b2, libtetrabz_tsmall_b3, & | |
| 243 | + & libtetrabz_tsmall_c1, libtetrabz_tsmall_c2, & | |
| 244 | + & libtetrabz_tsmall_c3 | |
| 245 | + IMPLICIT NONE | |
| 246 | + ! | |
| 247 | + INTEGER,INTENT(IN) :: nb, ne | |
| 248 | + REAL(8),INTENT(IN) :: e0(ne), ei1(4), ej1(4,nb) | |
| 249 | + REAL(8),INTENT(OUT) :: w1(ne,nb,4) | |
| 250 | + ! | |
| 251 | + INTEGER :: ib, indx(4) | |
| 252 | + REAL(8) :: de(4), e(4), thr = 1d-8, tsmall(4,4), V, w2(ne,4) | |
| 253 | + ! | |
| 254 | + DO ib = 1, nb | |
| 255 | + ! | |
| 256 | + w1(1:ne,ib,1:4) = 0d0 | |
| 257 | + e(1:4) = - ej1(1:4, ib) | |
| 258 | + CALL libtetrabz_sort(4,e,indx) | |
| 259 | + ! | |
| 260 | + IF((e(1) <= 0d0 .AND. 0d0 < e(2)) .OR. (e(1) < 0d0 .AND. 0d0 <= e(2))) THEN | |
| 261 | + ! | |
| 262 | + CALL libtetrabz_tsmall_a1(e,V,tsmall) | |
| 263 | + ! | |
| 264 | + IF(V > thr) THEN | |
| 265 | + ! | |
| 266 | + de(1:4) = MATMUL(tsmall(1:4,1:4), ej1(indx(1:4),ib) - ei1(indx(1:4))) | |
| 267 | + CALL libtetrabz_fermigr3(ne,e0,de,w2) | |
| 268 | + w1(1:ne,ib,indx(1:4)) = w1(1:ne,ib,indx(1:4)) & | |
| 269 | + & + V * MATMUL(w2(1:ne, 1:4 ), tsmall(1:4,1:4)) | |
| 270 | + ! | |
| 271 | + END IF | |
| 272 | + ! | |
| 273 | + ELSE IF((e(2) <= 0d0 .AND. 0d0 < e(3)) .OR. (e(2) < 0d0 .AND. 0d0 <= e(3))) THEN | |
| 274 | + ! | |
| 275 | + CALL libtetrabz_tsmall_b1(e,V,tsmall) | |
| 276 | + ! | |
| 277 | + IF(V > thr) THEN | |
| 278 | + ! | |
| 279 | + de(1:4) = MATMUL(tsmall(1:4,1:4), ej1(indx(1:4),ib) - ei1(indx(1:4))) | |
| 280 | + CALL libtetrabz_fermigr3(ne,e0,de,w2) | |
| 281 | + w1(1:ne,ib,indx(1:4)) = w1(1:ne,ib,indx(1:4)) & | |
| 282 | + & + V * MATMUL(w2(1:ne, 1:4 ), tsmall(1:4,1:4)) | |
| 283 | + ! | |
| 284 | + END IF | |
| 285 | + ! | |
| 286 | + CALL libtetrabz_tsmall_b2(e,V,tsmall) | |
| 287 | + ! | |
| 288 | + IF(V > thr) THEN | |
| 289 | + ! | |
| 290 | + de(1:4) = MATMUL(tsmall(1:4,1:4), ej1(indx(1:4),ib) - ei1(indx(1:4))) | |
| 291 | + CALL libtetrabz_fermigr3(ne,e0,de,w2) | |
| 292 | + w1(1:ne,ib,indx(1:4)) = w1(1:ne,ib,indx(1:4)) & | |
| 293 | + & + V * MATMUL(w2(1:ne, 1:4 ), tsmall(1:4,1:4)) | |
| 294 | + ! | |
| 295 | + END IF | |
| 296 | + ! | |
| 297 | + CALL libtetrabz_tsmall_b3(e,V,tsmall) | |
| 298 | + ! | |
| 299 | + IF(V > thr) THEN | |
| 300 | + ! | |
| 301 | + de(1:4) = MATMUL(tsmall(1:4,1:4), ej1(indx(1:4),ib) - ei1(indx(1:4))) | |
| 302 | + CALL libtetrabz_fermigr3(ne,e0,de,w2) | |
| 303 | + w1(1:ne,ib,indx(1:4)) = w1(1:ne,ib,indx(1:4)) & | |
| 304 | + & + V * MATMUL(w2(1:ne, 1:4 ), tsmall(1:4,1:4)) | |
| 305 | + ! | |
| 306 | + END IF | |
| 307 | + ! | |
| 308 | + ELSE IF((e(3) <= 0d0 .AND. 0d0 < e(4)) .OR. (e(3) < 0d0 .AND. 0d0 <= e(4))) THEN | |
| 309 | + ! | |
| 310 | + CALL libtetrabz_tsmall_c1(e,V,tsmall) | |
| 311 | + ! | |
| 312 | + IF(V > thr) THEN | |
| 313 | + ! | |
| 314 | + de(1:4) = MATMUL(tsmall(1:4,1:4), ej1(indx(1:4),ib) - ei1(indx(1:4))) | |
| 315 | + CALL libtetrabz_fermigr3(ne,e0,de,w2) | |
| 316 | + w1(1:ne,ib,indx(1:4)) = w1(1:ne,ib,indx(1:4)) & | |
| 317 | + & + V * MATMUL(w2(1:ne, 1:4 ), tsmall(1:4,1:4)) | |
| 318 | + ! | |
| 319 | + END IF | |
| 320 | + ! | |
| 321 | + CALL libtetrabz_tsmall_c2(e,V,tsmall) | |
| 322 | + ! | |
| 323 | + IF(V > thr) THEN | |
| 324 | + ! | |
| 325 | + de(1:4) = MATMUL(tsmall(1:4,1:4), ej1(indx(1:4),ib) - ei1(indx(1:4))) | |
| 326 | + CALL libtetrabz_fermigr3(ne,e0,de,w2) | |
| 327 | + w1(1:ne,ib,indx(1:4)) = w1(1:ne,ib,indx(1:4)) & | |
| 328 | + & + V * MATMUL(w2(1:ne, 1:4 ), tsmall(1:4,1:4)) | |
| 329 | + ! | |
| 330 | + END IF | |
| 331 | + ! | |
| 332 | + CALL libtetrabz_tsmall_c3(e,V,tsmall) | |
| 333 | + ! | |
| 334 | + IF(V > thr) THEN | |
| 335 | + ! | |
| 336 | + de(1:4) = MATMUL(tsmall(1:4,1:4), ej1(indx(1:4),ib) - ei1(indx(1:4))) | |
| 337 | + CALL libtetrabz_fermigr3(ne,e0,de,w2) | |
| 338 | + w1(1:ne,ib,indx(1:4)) = w1(1:ne,ib,indx(1:4)) & | |
| 339 | + & + V * MATMUL(w2(1:ne, 1:4 ), tsmall(1:4,1:4)) | |
| 340 | + ! | |
| 341 | + END IF | |
| 342 | + ! | |
| 343 | + ELSE IF(e(4) <= 0d0) THEN | |
| 344 | + ! | |
| 345 | + de(1:4) = ej1(1:4,ib) - ei1(1:4) | |
| 346 | + CALL libtetrabz_fermigr3(ne,e0,de,w2) | |
| 347 | + w1(1:ne,ib,1:4) = w1(1:ne,ib,1:4) + w2(1:ne,1:4) | |
| 348 | + ! | |
| 349 | + END IF | |
| 350 | + ! | |
| 351 | + END DO ! ib = 1, nb | |
| 352 | + ! | |
| 353 | +END SUBROUTINE libtetrabz_fermigr2 | |
| 354 | +! | |
| 355 | +! | |
| 356 | +! | |
| 357 | +SUBROUTINE libtetrabz_fermigr3(ne,e0,de,w1) | |
| 358 | + ! | |
| 359 | + USE libtetrabz_common, ONLY : libtetrabz_sort, & | |
| 360 | + & libtetrabz_triangle_a1, libtetrabz_triangle_b1, & | |
| 361 | + & libtetrabz_triangle_b2, libtetrabz_triangle_c1 | |
| 362 | + IMPLICIT NONE | |
| 363 | + ! | |
| 364 | + INTEGER,INTENT(IN) :: ne | |
| 365 | + REAL(8),INTENT(IN) :: e0(ne), de(4) | |
| 366 | + REAL(8),INTENT(OUT) :: w1(ne,4) | |
| 367 | + ! | |
| 368 | + INTEGER :: ie, indx(4) | |
| 369 | + REAL(8) :: e(4), tsmall(3,4), V, w2(3) | |
| 370 | + ! | |
| 371 | + w2(1:3) = 1d0 / 3d0 | |
| 372 | + ! | |
| 373 | + w1(1:ne,1:4) = 0d0 | |
| 374 | + e(1:4) = de(1:4) | |
| 375 | + CALL libtetrabz_sort(4,e,indx) | |
| 376 | + ! | |
| 377 | + DO ie = 1, ne | |
| 378 | + ! | |
| 379 | + IF(e(1) < e0(ie) .AND. e0(ie) <= e(2)) THEN | |
| 380 | + ! | |
| 381 | + CALL libtetrabz_triangle_a1(e(1:4) - e0(ie),V,tsmall) | |
| 382 | + w1(ie,indx(1:4)) = w1(ie,indx(1:4)) + V * SUM(tsmall(1:3,1:4), 1) / 3d0 | |
| 383 | + ! | |
| 384 | + ELSE IF(e(2) < e0(ie) .AND. e0(ie) <= e(3)) THEN | |
| 385 | + ! | |
| 386 | + CALL libtetrabz_triangle_b1(e(1:4) - e0(ie),V,tsmall) | |
| 387 | + w1(ie,indx(1:4)) = w1(ie,indx(1:4)) + V * SUM(tsmall(1:3,1:4), 1) / 3d0 | |
| 388 | + ! | |
| 389 | + CALL libtetrabz_triangle_b2(e(1:4) - e0(ie),V,tsmall) | |
| 390 | + w1(ie,indx(1:4)) = w1(ie,indx(1:4)) + V * SUM(tsmall(1:3,1:4), 1) / 3d0 | |
| 391 | + ! | |
| 392 | + ELSE IF(e(3) < e0(ie) .AND. e0(ie) < e(4)) THEN | |
| 393 | + ! | |
| 394 | + CALL libtetrabz_triangle_c1(e(1:4) - e0(ie),V,tsmall) | |
| 395 | + w1(ie,indx(1:4)) = w1(ie,indx(1:4)) + V * SUM(tsmall(1:3,1:4), 1) / 3d0 | |
| 396 | + ! | |
| 397 | + END IF | |
| 398 | + ! | |
| 399 | + END DO ! ie | |
| 400 | + ! | |
| 401 | +END SUBROUTINE libtetrabz_fermigr3 | |
| 402 | +! | |
| 403 | +END MODULE libtetrabz_fermigr_mod |
| @@ -0,0 +1,263 @@ | ||
| 1 | +! | |
| 2 | +! Copyright (c) 2014 Mitsuaki Kawamura | |
| 3 | +! | |
| 4 | +! Permission is hereby granted, free of charge, to any person obtaining a | |
| 5 | +! copy of this software and associated documentation files (the | |
| 6 | +! "Software"), to deal in the Software without restriction, including | |
| 7 | +! without limitation the rights to use, copy, modify, merge, publish, | |
| 8 | +! distribute, sublicense, and/or sell copies of the Software, and to | |
| 9 | +! permit persons to whom the Software is furnished to do so, subject to | |
| 10 | +! the following conditions: | |
| 11 | +! | |
| 12 | +! The above copyright notice and this permission notice shall be included | |
| 13 | +! in all copies or substantial portions of the Software. | |
| 14 | +! | |
| 15 | +! THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS | |
| 16 | +! OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF | |
| 17 | +! MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. | |
| 18 | +! IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY | |
| 19 | +! CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, | |
| 20 | +! TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE | |
| 21 | +! SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE. | |
| 22 | +! | |
| 23 | +MODULE libtetrabz_occ_mod | |
| 24 | + ! | |
| 25 | + IMPLICIT NONE | |
| 26 | + ! | |
| 27 | + PRIVATE | |
| 28 | + PUBLIC libtetrabz_occ, libtetrabz_fermieng | |
| 29 | + ! | |
| 30 | +CONTAINS | |
| 31 | +! | |
| 32 | +! Compute occupation | |
| 33 | +! | |
| 34 | +SUBROUTINE libtetrabz_occ(ltetra,bvec,nb,nge,eig,ngw,wght,comm) BIND(C) | |
| 35 | + ! | |
| 36 | + USE ISO_C_BINDING | |
| 37 | + USE libtetrabz_common, ONLY : libtetrabz_initialize, libtetrabz_interpol_indx, libtetrabz_mpisum_dv | |
| 38 | + IMPLICIT NONE | |
| 39 | + ! | |
| 40 | + INTEGER(C_INT),INTENT(IN) :: ltetra, nb, nge(3), ngw(3) | |
| 41 | + REAL(C_DOUBLE),INTENT(IN) :: bvec(9), eig(nb,PRODUCT(nge(1:3))) | |
| 42 | + REAL(C_DOUBLE),INTENT(OUT) :: wght(nb,PRODUCT(ngw(1:3))) | |
| 43 | + INTEGER(C_INT),INTENT(IN),OPTIONAL :: comm | |
| 44 | + ! | |
| 45 | + LOGICAL :: linterpol | |
| 46 | + INTEGER :: nt_local, nk_local, nkBZ, ik, kintp(8) | |
| 47 | + INTEGER,ALLOCATABLE :: ik_global(:,:), ik_local(:,:) | |
| 48 | + REAL(8) :: wlsm(4,20), wintp(1,8) | |
| 49 | + REAL(8),ALLOCATABLE :: wghtd(:,:,:), kvec(:,:) | |
| 50 | + ! | |
| 51 | + IF(PRESENT(comm)) THEN | |
| 52 | + CALL libtetrabz_initialize(ltetra,nge,ngw,bvec,linterpol,wlsm,nk_local,& | |
| 53 | + & nt_local,nkBZ,ik_global,ik_local,kvec,comm) | |
| 54 | + ELSE | |
| 55 | + CALL libtetrabz_initialize(ltetra,nge,ngw,bvec,linterpol,wlsm,nk_local,& | |
| 56 | + & nt_local,nkBZ,ik_global,ik_local,kvec) | |
| 57 | + END IF | |
| 58 | + ! | |
| 59 | + IF(linterpol) THEN | |
| 60 | + ! | |
| 61 | + ALLOCATE(wghtd(nb,1,nk_local)) | |
| 62 | + CALL libtetrabz_occ_main(wlsm,nt_local,ik_global,ik_local,nb,nkBZ,eig,nk_local,wghtd,0d0) | |
| 63 | + ! | |
| 64 | + ! Interpolation | |
| 65 | + ! | |
| 66 | + wght(1:nb,1:PRODUCT(ngw(1:3))) = 0d0 | |
| 67 | + DO ik = 1, nk_local | |
| 68 | + CALL libtetrabz_interpol_indx(ngw,kvec(1:3,ik),kintp,wintp) | |
| 69 | + wght(1:nb,kintp(1:8)) = wght(1:nb, kintp(1:8)) & | |
| 70 | + & + MATMUL(wghtd(1:nb,1:1,ik), wintp(1:1,1:8)) | |
| 71 | + END DO ! ik = 1, nk_local | |
| 72 | + DEALLOCATE(wghtd, kvec) | |
| 73 | + ! | |
| 74 | + IF(PRESENT(comm)) CALL libtetrabz_mpisum_dv(comm, nb * PRODUCT(ngw(1:3)), wght) | |
| 75 | + ! | |
| 76 | + ELSE | |
| 77 | + CALL libtetrabz_occ_main(wlsm,nt_local,ik_global,ik_local,nb,nkBZ,eig,nk_local,wght,0d0) | |
| 78 | + END IF | |
| 79 | + ! | |
| 80 | + DEALLOCATE(ik_global, ik_local) | |
| 81 | + ! | |
| 82 | +END SUBROUTINE libtetrabz_occ | |
| 83 | +! | |
| 84 | +! Calculate Fermi energy | |
| 85 | +! | |
| 86 | +SUBROUTINE libtetrabz_fermieng(ltetra,bvec,nb,nge,eig,ngw,wght,ef,nelec,comm) BIND(C) | |
| 87 | + ! | |
| 88 | + USE ISO_C_BINDING | |
| 89 | + USE libtetrabz_common, ONLY : libtetrabz_initialize, libtetrabz_interpol_indx, & | |
| 90 | + & libtetrabz_mpisum_d, libtetrabz_mpisum_dv | |
| 91 | + IMPLICIT NONE | |
| 92 | + ! | |
| 93 | + INTEGER(C_INT),INTENT(IN) :: ltetra, nb, nge(3), ngw(3) | |
| 94 | + REAL(C_DOUBLE),INTENT(IN) :: bvec(9), nelec, eig(nb,PRODUCT(nge(1:3))) | |
| 95 | + REAL(C_DOUBLE),INTENT(OUT) :: ef | |
| 96 | + REAL(C_DOUBLE),INTENT(OUT) :: wght(nb,PRODUCT(ngw(1:3))) | |
| 97 | + INTEGER(C_INT),INTENT(IN),OPTIONAL :: comm | |
| 98 | + ! | |
| 99 | + LOGICAL :: linterpol | |
| 100 | + INTEGER :: nt_local, nk_local, nkBZ, ik, kintp(8) | |
| 101 | + INTEGER,ALLOCATABLE :: ik_global(:,:), ik_local(:,:) | |
| 102 | + REAL(8) :: wlsm(4,20), wintp(1,8) | |
| 103 | + REAL(8),ALLOCATABLE :: wghtd(:,:,:), kvec(:,:) | |
| 104 | + ! | |
| 105 | + INTEGER :: iter, maxiter = 300 | |
| 106 | + REAL(8) :: elw, eup, eps= 1d-10, sumkmid | |
| 107 | + ! | |
| 108 | + IF(PRESENT(comm)) THEN | |
| 109 | + CALL libtetrabz_initialize(ltetra,nge,ngw,bvec,linterpol,wlsm,nk_local,& | |
| 110 | + & nt_local,nkBZ,ik_global,ik_local,kvec,comm) | |
| 111 | + ELSE | |
| 112 | + CALL libtetrabz_initialize(ltetra,nge,ngw,bvec,linterpol,wlsm,nk_local,& | |
| 113 | + & nt_local,nkBZ,ik_global,ik_local,kvec) | |
| 114 | + END IF | |
| 115 | + ! | |
| 116 | + IF(linterpol) ALLOCATE(wghtd(nb,1,nk_local)) | |
| 117 | + ! | |
| 118 | + elw = MINVAL(eig(1:nb,1:PRODUCT(nge(1:3)))) | |
| 119 | + eup = MAXVAL(eig(1:nb,1:PRODUCT(nge(1:3)))) | |
| 120 | + ! | |
| 121 | + ! Bisection method | |
| 122 | + ! | |
| 123 | + DO iter = 1, maxiter | |
| 124 | + ! | |
| 125 | + ef = (eup + elw) / 2.d0 | |
| 126 | + ! | |
| 127 | + ! Calc. # of electrons | |
| 128 | + ! | |
| 129 | + IF(linterpol) THEN | |
| 130 | + CALL libtetrabz_occ_main(wlsm,nt_local,ik_global,ik_local,nb,nkBZ,eig,nk_local,wghtd,ef) | |
| 131 | + sumkmid = SUM(wghtd(1:nb,1,1:nk_local)) | |
| 132 | + ! | |
| 133 | + IF(PRESENT(comm)) CALL libtetrabz_mpisum_d(comm,sumkmid) | |
| 134 | + ! | |
| 135 | + ELSE | |
| 136 | + CALL libtetrabz_occ_main(wlsm,nt_local,ik_global,ik_local,nb,nkBZ,eig,nk_local,wght,ef) | |
| 137 | + sumkmid = SUM(wght(1:nb,1:nk_local)) | |
| 138 | + END IF | |
| 139 | + ! | |
| 140 | + ! convergence check | |
| 141 | + ! | |
| 142 | + IF(ABS(sumkmid - nelec) < eps) THEN | |
| 143 | + EXIT | |
| 144 | + ELSE IF(sumkmid < nelec) THEN | |
| 145 | + elw = ef | |
| 146 | + ELSE | |
| 147 | + eup = ef | |
| 148 | + ENDIF | |
| 149 | + ! | |
| 150 | + END DO ! iter | |
| 151 | + ! | |
| 152 | + IF(iter >= maxiter) STOP "libtetrabz_fermieng" | |
| 153 | + ! | |
| 154 | + IF(linterpol) THEN | |
| 155 | + ! | |
| 156 | + ! Interpolation | |
| 157 | + ! | |
| 158 | + wght(1:nb,1:PRODUCT(ngw(1:3))) = 0d0 | |
| 159 | + DO ik = 1, nk_local | |
| 160 | + CALL libtetrabz_interpol_indx(ngw,kvec(1:3,ik),kintp,wintp) | |
| 161 | + wght(1:nb,kintp(1:8)) = wght(1:nb, kintp(1:8)) & | |
| 162 | + & + MATMUL(wghtd(1:nb,1:1,ik), wintp(1:1,1:8)) | |
| 163 | + END DO ! ik = 1, nk_local | |
| 164 | + DEALLOCATE(wghtd, kvec) | |
| 165 | + ! | |
| 166 | + IF(PRESENT(comm)) CALL libtetrabz_mpisum_dv(comm, nb * PRODUCT(ngw(1:3)), wght) | |
| 167 | + ! | |
| 168 | + END IF ! (linterpol) | |
| 169 | + ! | |
| 170 | + DEALLOCATE(ik_global, ik_local) | |
| 171 | + ! | |
| 172 | +END SUBROUTINE libtetrabz_fermieng | |
| 173 | +! | |
| 174 | +! Main SUBROUTINE for occupation : Theta(EF - E1) | |
| 175 | +! | |
| 176 | +SUBROUTINE libtetrabz_occ_main(wlsm,nt_local,ik_global,ik_local,nb,nkBZ,eig,nk_local,occ,ef) | |
| 177 | + ! | |
| 178 | + USE libtetrabz_common, ONLY : libtetrabz_sort, & | |
| 179 | + & libtetrabz_tsmall_a1, libtetrabz_tsmall_b1, & | |
| 180 | + & libtetrabz_tsmall_b2, libtetrabz_tsmall_b3, & | |
| 181 | + & libtetrabz_tsmall_c1, libtetrabz_tsmall_c2, & | |
| 182 | + & libtetrabz_tsmall_c3 | |
| 183 | + IMPLICIT NONE | |
| 184 | + ! | |
| 185 | + INTEGER,INTENT(IN) :: nt_local, nb, nkBZ, nk_local, & | |
| 186 | + & ik_global(20,nt_local), ik_local(20,nt_local) | |
| 187 | + REAL(8),INTENT(IN) :: wlsm(4,20), ef, eig(nb,nkBZ) | |
| 188 | + REAL(8),INTENT(OUT) :: occ(nb,nk_local) | |
| 189 | + ! | |
| 190 | + INTEGER :: ib, indx(4), it | |
| 191 | + REAL(8) :: e(4), ei1(4,nb), tsmall(4,4), V, w1(4) | |
| 192 | + ! | |
| 193 | + occ(1:nb,1:nk_local) = 0d0 | |
| 194 | + ! | |
| 195 | + !$OMP PARALLEL DEFAULT(NONE) & | |
| 196 | + !$OMP & SHARED(ef,eig,ik_global,ik_local,nb,nt_local,occ,wlsm) & | |
| 197 | + !$OMP & PRIVATE(e,ei1,ib,indx,it,tsmall,V,w1) | |
| 198 | + ! | |
| 199 | + DO it = 1, nt_local | |
| 200 | + ! | |
| 201 | + DO ib = 1, nb | |
| 202 | + ei1(1:4,ib) = MATMUL(wlsm(1:4,1:20), eig(ib,ik_global(1:20,it))) | |
| 203 | + END DO | |
| 204 | + ! | |
| 205 | + !$OMP DO | |
| 206 | + DO ib = 1, nb | |
| 207 | + ! | |
| 208 | + w1(1:4) = 0d0 | |
| 209 | + e(1:4) = ei1(1:4, ib) - ef | |
| 210 | + CALL libtetrabz_sort(4,e,indx) | |
| 211 | + ! | |
| 212 | + IF(e(1) <= 0d0 .AND. 0d0 < e(2)) THEN | |
| 213 | + ! | |
| 214 | + CALL libtetrabz_tsmall_a1(e,V,tsmall) | |
| 215 | + w1(indx(1:4)) = w1(indx(1:4)) + V * SUM(tsmall(1:4,1:4), 1) * 0.25d0 | |
| 216 | + ! | |
| 217 | + ELSE IF(e(2) <= 0d0 .AND. 0d0 < e(3)) THEN | |
| 218 | + ! | |
| 219 | + CALL libtetrabz_tsmall_b1(e,V,tsmall) | |
| 220 | + w1(indx(1:4)) = w1(indx(1:4)) + V * SUM(tsmall(1:4,1:4), 1) * 0.25d0 | |
| 221 | + ! | |
| 222 | + CALL libtetrabz_tsmall_b2(e,V,tsmall) | |
| 223 | + w1(indx(1:4)) = w1(indx(1:4)) + V * SUM(tsmall(1:4,1:4), 1) * 0.25d0 | |
| 224 | + ! | |
| 225 | + CALL libtetrabz_tsmall_b3(e,V,tsmall) | |
| 226 | + w1(indx(1:4)) = w1(indx(1:4)) + V * SUM(tsmall(1:4,1:4), 1) * 0.25d0 | |
| 227 | + ! | |
| 228 | + ELSE IF(e(3) <= 0d0 .AND. 0d0 < e(4)) THEN | |
| 229 | + ! | |
| 230 | + CALL libtetrabz_tsmall_c1(e,V,tsmall) | |
| 231 | + w1(indx(1:4)) = w1(indx(1:4)) + V * SUM(tsmall(1:4,1:4), 1) * 0.25d0 | |
| 232 | + ! | |
| 233 | + CALL libtetrabz_tsmall_c2(e,V,tsmall) | |
| 234 | + w1(indx(1:4)) = w1(indx(1:4)) + V * SUM(tsmall(1:4,1:4), 1) * 0.25d0 | |
| 235 | + ! | |
| 236 | + CALL libtetrabz_tsmall_c3(e,V,tsmall) | |
| 237 | + w1(indx(1:4)) = w1(indx(1:4)) + V * SUM(tsmall(1:4,1:4), 1) * 0.25d0 | |
| 238 | + ! | |
| 239 | + ELSE IF(e(4) <= 0d0) THEN | |
| 240 | + ! | |
| 241 | + w1(1:4) = 0.25d0 | |
| 242 | + ! | |
| 243 | + ELSE | |
| 244 | + ! | |
| 245 | + CYCLE | |
| 246 | + ! | |
| 247 | + END IF | |
| 248 | + ! | |
| 249 | + occ(ib,ik_local(1:20,it)) = occ(ib,ik_local(1:20,it)) & | |
| 250 | + & + MATMUL(w1(1:4), wlsm(1:4,1:20)) | |
| 251 | + ! | |
| 252 | + END DO ! ib | |
| 253 | + !$OMP END DO NOWAIT | |
| 254 | + ! | |
| 255 | + END DO ! it | |
| 256 | + ! | |
| 257 | + !$OMP END PARALLEL | |
| 258 | + ! | |
| 259 | + occ(1:nb,1:nk_local) = occ(1:nb,1:nk_local) / DBLE(6 * nkBZ) | |
| 260 | + ! | |
| 261 | +END SUBROUTINE libtetrabz_occ_main | |
| 262 | +! | |
| 263 | +END MODULE libtetrabz_occ_mod |
| @@ -0,0 +1,772 @@ | ||
| 1 | +! | |
| 2 | +! Copyright (c) 2014 Mitsuaki Kawamura | |
| 3 | +! | |
| 4 | +! Permission is hereby granted, free of charge, to any person obtaining a | |
| 5 | +! copy of this software and associated documentation files (the | |
| 6 | +! "Software"), to deal in the Software without restriction, including | |
| 7 | +! without limitation the rights to use, copy, modify, merge, publish, | |
| 8 | +! distribute, sublicense, and/or sell copies of the Software, and to | |
| 9 | +! permit persons to whom the Software is furnished to do so, subject to | |
| 10 | +! the following conditions: | |
| 11 | +! | |
| 12 | +! The above copyright notice and this permission notice shall be included | |
| 13 | +! in all copies or substantial portions of the Software. | |
| 14 | +! | |
| 15 | +! THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS | |
| 16 | +! OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF | |
| 17 | +! MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. | |
| 18 | +! IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY | |
| 19 | +! CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, | |
| 20 | +! TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE | |
| 21 | +! SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE. | |
| 22 | +! | |
| 23 | +MODULE libtetrabz_polcmplx_mod | |
| 24 | + ! | |
| 25 | + IMPLICIT NONE | |
| 26 | + ! | |
| 27 | + PRIVATE | |
| 28 | + PUBLIC libtetrabz_polcmplx | |
| 29 | + ! | |
| 30 | +CONTAINS | |
| 31 | +! | |
| 32 | +! Compute Polarization of imaginary frequency | |
| 33 | +! | |
| 34 | +SUBROUTINE libtetrabz_polcmplx(ltetra,bvec,nb,nge,eig1,eig2,ngw,wght,ne,e0,comm) BIND(C) | |
| 35 | + ! | |
| 36 | + USE ISO_C_BINDING | |
| 37 | + USE libtetrabz_common, ONLY : libtetrabz_initialize, libtetrabz_interpol_indx, libtetrabz_mpisum_zv | |
| 38 | + IMPLICIT NONE | |
| 39 | + ! | |
| 40 | + INTEGER(C_INT),INTENT(IN) :: ltetra, nb, nge(3), ngw(3), ne | |
| 41 | + REAL(C_DOUBLE),INTENT(IN) :: bvec(9), eig1(nb,PRODUCT(nge(1:3))), eig2(nb,PRODUCT(nge(1:3))) | |
| 42 | + COMPLEX(C_DOUBLE_COMPLEX),INTENT(IN) :: e0(ne) | |
| 43 | + COMPLEX(C_DOUBLE_COMPLEX),INTENT(OUT) :: wght(ne*nb*nb,PRODUCT(ngw(1:3))) | |
| 44 | + INTEGER(C_INT),INTENT(IN),OPTIONAL :: comm | |
| 45 | + ! | |
| 46 | + LOGICAL :: linterpol | |
| 47 | + INTEGER :: nt_local, nk_local, nkBZ, ik, kintp(8) | |
| 48 | + INTEGER,ALLOCATABLE :: ik_global(:,:), ik_local(:,:) | |
| 49 | + REAL(8) :: wlsm(4,20), wintp(1,8) | |
| 50 | + REAL(8),ALLOCATABLE :: kvec(:,:) | |
| 51 | + COMPLEX(8),ALLOCATABLE :: wghtd(:,:,:) | |
| 52 | + ! | |
| 53 | + IF(PRESENT(comm)) THEN | |
| 54 | + CALL libtetrabz_initialize(ltetra,nge,ngw,bvec,linterpol,wlsm,nk_local,& | |
| 55 | + & nt_local,nkBZ,ik_global,ik_local,kvec,comm) | |
| 56 | + ELSE | |
| 57 | + CALL libtetrabz_initialize(ltetra,nge,ngw,bvec,linterpol,wlsm,nk_local,& | |
| 58 | + & nt_local,nkBZ,ik_global,ik_local,kvec) | |
| 59 | + END IF | |
| 60 | + ! | |
| 61 | + IF(linterpol) THEN | |
| 62 | + ! | |
| 63 | + ALLOCATE(wghtd(ne*nb*nb,1,nk_local)) | |
| 64 | + CALL libtetrabz_polcmplx_main(wlsm,nt_local,ik_global,ik_local,nb,nkBZ,eig1,eig2,ne,e0,nk_local,wghtd) | |
| 65 | + ! | |
| 66 | + ! Interpolation | |
| 67 | + ! | |
| 68 | + wght(1:ne*nb*nb,1:PRODUCT(ngw(1:3))) = 0d0 | |
| 69 | + DO ik = 1, nk_local | |
| 70 | + CALL libtetrabz_interpol_indx(ngw,kvec(1:3,ik),kintp,wintp) | |
| 71 | + wght(1:ne*nb*nb,kintp(1:8)) = wght(1:ne*nb*nb, kintp(1:8)) & | |
| 72 | + & + MATMUL(wghtd(1:ne*nb*nb,1:1,ik), wintp(1:1,1:8)) | |
| 73 | + END DO ! ik = 1, nk_local | |
| 74 | + DEALLOCATE(wghtd, kvec) | |
| 75 | + ! | |
| 76 | + IF(PRESENT(comm)) CALL libtetrabz_mpisum_zv(comm, ne*nb*nb*PRODUCT(ngw(1:3)), wght) | |
| 77 | + ! | |
| 78 | + ELSE | |
| 79 | + CALL libtetrabz_polcmplx_main(wlsm,nt_local,ik_global,ik_local,nb,nkBZ,eig1,eig2,ne,e0,nk_local,wght) | |
| 80 | + END IF | |
| 81 | + ! | |
| 82 | + DEALLOCATE(ik_global, ik_local) | |
| 83 | + ! | |
| 84 | +END SUBROUTINE libtetrabz_polcmplx | |
| 85 | +! | |
| 86 | +! Main SUBROUTINE for Polaization (Imaginaly axis) : Theta(- E1) * Theta(E2) / (E2 - E1 - iw) | |
| 87 | +! | |
| 88 | +SUBROUTINE libtetrabz_polcmplx_main(wlsm,nt_local,ik_global,ik_local,nb,nkBZ,eig1,eig2,ne,e0,nk_local,polcmplx) | |
| 89 | + ! | |
| 90 | + USE libtetrabz_common, ONLY : libtetrabz_sort, & | |
| 91 | + & libtetrabz_tsmall_a1, libtetrabz_tsmall_b1, & | |
| 92 | + & libtetrabz_tsmall_b2, libtetrabz_tsmall_b3, & | |
| 93 | + & libtetrabz_tsmall_c1, libtetrabz_tsmall_c2, & | |
| 94 | + & libtetrabz_tsmall_c3 | |
| 95 | + IMPLICIT NONE | |
| 96 | + ! | |
| 97 | + INTEGER,INTENT(IN) :: nt_local, nb, nkBZ, nk_local, ne, & | |
| 98 | + & ik_global(20,nt_local), ik_local(20,nt_local) | |
| 99 | + REAL(8),INTENT(IN) :: wlsm(4,20), eig1(nb,nkBZ), eig2(nb,nkBZ) | |
| 100 | + COMPLEX(8),INTENT(IN) :: e0(ne) | |
| 101 | + COMPLEX(8),INTENT(OUT) :: polcmplx(ne*nb,nb,nk_local) | |
| 102 | + ! | |
| 103 | + INTEGER :: ib, indx(4), it | |
| 104 | + REAL(8) :: e(4), ei1(4,nb), ej1(4,nb), ei2(4), ej2(4,nb), thr = 1d-8, tsmall(4,4), V | |
| 105 | + COMPLEX(8) :: w1(ne*nb,4), w2(ne*nb,4) | |
| 106 | + ! | |
| 107 | + polcmplx(1:ne*nb,1:nb,1:nk_local) = 0d0 | |
| 108 | + ! | |
| 109 | + !$OMP PARALLEL DEFAULT(NONE) & | |
| 110 | + !$OMP & SHARED(eig1,eig2,e0,ik_global,ik_local,nb,ne,nt_local,polcmplx,thr,wlsm) & | |
| 111 | + !$OMP & PRIVATE(e,ei1,ei2,ej1,ej2,ib,indx,it,tsmall,V,w1,w2) | |
| 112 | + ! | |
| 113 | + DO it = 1, nt_local | |
| 114 | + ! | |
| 115 | + DO ib = 1, nb | |
| 116 | + ei1(1:4, ib) = MATMUL(wlsm(1:4,1:20), eig1(ib, ik_global(1:20,it))) | |
| 117 | + ej1(1:4, ib) = MATMUL(wlsm(1:4,1:20), eig2(ib, ik_global(1:20,it))) | |
| 118 | + END DO | |
| 119 | + ! | |
| 120 | + !$OMP DO | |
| 121 | + DO ib = 1, nb | |
| 122 | + ! | |
| 123 | + w1(1:ne*nb,1:4) = 0d0 | |
| 124 | + e(1:4) = ei1(1:4, ib) | |
| 125 | + CALL libtetrabz_sort(4,e,indx) | |
| 126 | + ! | |
| 127 | + IF(e(1) <= 0d0 .AND. 0d0 < e(2)) THEN | |
| 128 | + ! | |
| 129 | + CALL libtetrabz_tsmall_a1(e,V,tsmall) | |
| 130 | + ! | |
| 131 | + IF(V > thr) THEN | |
| 132 | + ! | |
| 133 | + ei2(1:4 ) = MATMUL(tsmall(1:4,1:4), ei1(indx(1:4), ib)) | |
| 134 | + ej2(1:4,1:nb) = MATMUL(tsmall(1:4,1:4), ej1(indx(1:4),1:nb)) | |
| 135 | + CALL libtetrabz_polcmplx2(nb,ne,e0,ei2,ej2,w2) | |
| 136 | + w1(1:ne*nb,indx(1:4)) = w1(1:ne*nb, indx(1:4)) & | |
| 137 | + & + V * MATMUL(w2(1:ne*nb,1:4), tsmall(1:4,1:4)) | |
| 138 | + ! | |
| 139 | + END IF | |
| 140 | + ! | |
| 141 | + ELSE IF(e(2) <= 0d0 .AND. 0d0 < e(3)) THEN | |
| 142 | + ! | |
| 143 | + CALL libtetrabz_tsmall_b1(e,V,tsmall) | |
| 144 | + ! | |
| 145 | + IF(V > thr) THEN | |
| 146 | + ! | |
| 147 | + ei2(1:4 ) = MATMUL(tsmall(1:4,1:4), ei1(indx(1:4), ib)) | |
| 148 | + ej2(1:4,1:nb) = MATMUL(tsmall(1:4,1:4), ej1(indx(1:4),1:nb)) | |
| 149 | + CALL libtetrabz_polcmplx2(nb,ne,e0,ei2,ej2,w2) | |
| 150 | + w1(1:ne*nb,indx(1:4)) = w1(1:ne*nb, indx(1:4)) & | |
| 151 | + & + V * MATMUL(w2(1:ne*nb,1:4), tsmall(1:4,1:4)) | |
| 152 | + ! | |
| 153 | + END IF | |
| 154 | + ! | |
| 155 | + CALL libtetrabz_tsmall_b2(e,V,tsmall) | |
| 156 | + ! | |
| 157 | + IF(V > thr) THEN | |
| 158 | + ! | |
| 159 | + ei2(1:4 ) = MATMUL(tsmall(1:4,1:4), ei1(indx(1:4), ib)) | |
| 160 | + ej2(1:4,1:nb) = MATMUL(tsmall(1:4,1:4), ej1(indx(1:4),1:nb)) | |
| 161 | + CALL libtetrabz_polcmplx2(nb,ne,e0,ei2,ej2,w2) | |
| 162 | + w1(1:ne*nb,indx(1:4)) = w1(1:ne*nb, indx(1:4)) & | |
| 163 | + & + V * MATMUL(w2(1:ne*nb,1:4), tsmall(1:4,1:4)) | |
| 164 | + ! | |
| 165 | + END IF | |
| 166 | + ! | |
| 167 | + CALL libtetrabz_tsmall_b3(e,V,tsmall) | |
| 168 | + ! | |
| 169 | + IF(V > thr) THEN | |
| 170 | + ! | |
| 171 | + ei2(1:4 ) = MATMUL(tsmall(1:4,1:4), ei1(indx(1:4), ib)) | |
| 172 | + ej2(1:4,1:nb) = MATMUL(tsmall(1:4,1:4), ej1(indx(1:4),1:nb)) | |
| 173 | + CALL libtetrabz_polcmplx2(nb,ne,e0,ei2,ej2,w2) | |
| 174 | + w1(1:ne*nb,indx(1:4)) = w1(1:ne*nb, indx(1:4)) & | |
| 175 | + & + V * MATMUL(w2(1:ne*nb,1:4), tsmall(1:4,1:4)) | |
| 176 | + ! | |
| 177 | + END IF | |
| 178 | + ! | |
| 179 | + ELSE IF(e(3) <= 0d0 .AND. 0d0 < e(4)) THEN | |
| 180 | + ! | |
| 181 | + CALL libtetrabz_tsmall_c1(e,V,tsmall) | |
| 182 | + ! | |
| 183 | + IF(V > thr) THEN | |
| 184 | + ! | |
| 185 | + ei2(1:4 ) = MATMUL(tsmall(1:4,1:4), ei1(indx(1:4), ib)) | |
| 186 | + ej2(1:4,1:nb) = MATMUL(tsmall(1:4,1:4), ej1(indx(1:4),1:nb)) | |
| 187 | + CALL libtetrabz_polcmplx2(nb,ne,e0,ei2,ej2,w2) | |
| 188 | + w1(1:ne*nb,indx(1:4)) = w1(1:ne*nb, indx(1:4)) & | |
| 189 | + & + V * MATMUL(w2(1:ne*nb,1:4), tsmall(1:4,1:4)) | |
| 190 | + ! | |
| 191 | + END IF | |
| 192 | + ! | |
| 193 | + CALL libtetrabz_tsmall_c2(e,V,tsmall) | |
| 194 | + ! | |
| 195 | + IF(V > thr) THEN | |
| 196 | + ! | |
| 197 | + ei2(1:4 ) = MATMUL(tsmall(1:4,1:4), ei1(indx(1:4), ib)) | |
| 198 | + ej2(1:4,1:nb) = MATMUL(tsmall(1:4,1:4), ej1(indx(1:4),1:nb)) | |
| 199 | + CALL libtetrabz_polcmplx2(nb,ne,e0,ei2,ej2,w2) | |
| 200 | + w1(1:ne*nb,indx(1:4)) = w1(1:ne*nb, indx(1:4)) & | |
| 201 | + & + V * MATMUL(w2(1:ne*nb,1:4), tsmall(1:4,1:4)) | |
| 202 | + ! | |
| 203 | + END IF | |
| 204 | + ! | |
| 205 | + CALL libtetrabz_tsmall_c3(e,V,tsmall) | |
| 206 | + ! | |
| 207 | + IF(V > thr) THEN | |
| 208 | + ! | |
| 209 | + ei2(1:4 ) = MATMUL(tsmall(1:4,1:4), ei1(indx(1:4), ib)) | |
| 210 | + ej2(1:4,1:nb) = MATMUL(tsmall(1:4,1:4), ej1(indx(1:4),1:nb)) | |
| 211 | + CALL libtetrabz_polcmplx2(nb,ne,e0,ei2,ej2,w2) | |
| 212 | + w1(1:ne*nb,indx(1:4)) = w1(1:ne*nb, indx(1:4)) & | |
| 213 | + & + V * MATMUL(w2(1:ne*nb,1:4), tsmall(1:4,1:4)) | |
| 214 | + ! | |
| 215 | + END IF | |
| 216 | + ! | |
| 217 | + ELSE IF( e(4) <= 0d0 ) THEN | |
| 218 | + ! | |
| 219 | + ei2(1:4 ) = ei1(1:4, ib) | |
| 220 | + ej2(1:4,1:nb) = ej1(1:4,1:nb) | |
| 221 | + CALL libtetrabz_polcmplx2(nb,ne,e0,ei2,ej2,w2) | |
| 222 | + w1(1:ne*nb,1:4) = w1(1:ne*nb,1:4) + w2(1:ne*nb,1:4) | |
| 223 | + ! | |
| 224 | + ELSE | |
| 225 | + ! | |
| 226 | + CYCLE | |
| 227 | + ! | |
| 228 | + END IF | |
| 229 | + ! | |
| 230 | + polcmplx(1:ne*nb,ib,ik_local(1:20,it)) = polcmplx(1:ne*nb,ib, ik_local(1:20,it)) & | |
| 231 | + & + MATMUL(w1(1:ne*nb,1:4), wlsm(1:4,1:20)) | |
| 232 | + ! | |
| 233 | + END DO ! ib = 1, nb | |
| 234 | + !$OMP END DO NOWAIT | |
| 235 | + ! | |
| 236 | + END DO ! it | |
| 237 | + ! | |
| 238 | + !$OMP END PARALLEL | |
| 239 | + ! | |
| 240 | + polcmplx(1:ne*nb,1:nb,1:nk_local) = polcmplx(1:ne*nb,1:nb,1:nk_local) / DBLE(6 * nkBZ) | |
| 241 | + ! | |
| 242 | +END SUBROUTINE libtetrabz_polcmplx_main | |
| 243 | +! | |
| 244 | +! Tetrahedra method for theta( - E2) | |
| 245 | +! | |
| 246 | +SUBROUTINE libtetrabz_polcmplx2(nb,ne,e0,ei1,ej1,w1) | |
| 247 | + ! | |
| 248 | + USE libtetrabz_common, ONLY : libtetrabz_sort, & | |
| 249 | + & libtetrabz_tsmall_a1, libtetrabz_tsmall_b1, & | |
| 250 | + & libtetrabz_tsmall_b2, libtetrabz_tsmall_b3, & | |
| 251 | + & libtetrabz_tsmall_c1, libtetrabz_tsmall_c2, & | |
| 252 | + & libtetrabz_tsmall_c3 | |
| 253 | + IMPLICIT NONE | |
| 254 | + ! | |
| 255 | + INTEGER,INTENT(IN) :: nb, ne | |
| 256 | + COMPLEX(8),INTENT(IN) :: e0(ne) | |
| 257 | + REAL(8),INTENT(IN) :: ei1(4), ej1(4,nb) | |
| 258 | + COMPLEX(8),INTENT(OUT) :: w1(ne,nb,4) | |
| 259 | + ! | |
| 260 | + INTEGER :: ib, indx(4) | |
| 261 | + REAL(8) :: de(4), e(4), thr = 1d-8, tsmall(4,4), V | |
| 262 | + COMPLEX(8) :: w2(ne,4) | |
| 263 | + ! | |
| 264 | + DO ib = 1, nb | |
| 265 | + ! | |
| 266 | + w1(1:ne,ib,1:4) = 0d0 | |
| 267 | + e(1:4) = - ej1(1:4, ib) | |
| 268 | + CALL libtetrabz_sort(4,e,indx) | |
| 269 | + ! | |
| 270 | + IF((e(1) <= 0d0 .AND. 0d0 < e(2)) .OR. (e(1) < 0d0 .AND. 0d0 <= e(2))) THEN | |
| 271 | + ! | |
| 272 | + CALL libtetrabz_tsmall_a1(e,V,tsmall) | |
| 273 | + ! | |
| 274 | + IF(V > thr) THEN | |
| 275 | + ! | |
| 276 | + de(1:4) = MATMUL(tsmall(1:4,1:4), ej1(indx(1:4),ib) - ei1(indx(1:4))) | |
| 277 | + CALL libtetrabz_polcmplx3(ne,e0,de,w2) | |
| 278 | + w1(1:ne,ib,indx(1:4)) = w1(1:ne,ib, indx(1:4)) & | |
| 279 | + & + V * MATMUL(w2(1:ne,1:4), tsmall(1:4,1:4)) | |
| 280 | + ! | |
| 281 | + END IF | |
| 282 | + ! | |
| 283 | + ELSE IF((e(2) <= 0d0 .AND. 0d0 < e(3)) .OR. (e(2) < 0d0 .AND. 0d0 <= e(3))) THEN | |
| 284 | + ! | |
| 285 | + CALL libtetrabz_tsmall_b1(e,V,tsmall) | |
| 286 | + ! | |
| 287 | + IF(V > thr) THEN | |
| 288 | + ! | |
| 289 | + de(1:4) = MATMUL(tsmall(1:4,1:4), ej1(indx(1:4),ib) - ei1(indx(1:4))) | |
| 290 | + CALL libtetrabz_polcmplx3(ne,e0,de,w2) | |
| 291 | + w1(1:ne,ib,indx(1:4)) = w1(1:ne,ib, indx(1:4)) & | |
| 292 | + & + V * MATMUL(w2(1:ne,1:4), tsmall(1:4,1:4)) | |
| 293 | + ! | |
| 294 | + END IF | |
| 295 | + ! | |
| 296 | + CALL libtetrabz_tsmall_b2(e,V,tsmall) | |
| 297 | + ! | |
| 298 | + IF(V > thr) THEN | |
| 299 | + ! | |
| 300 | + de(1:4) = MATMUL(tsmall(1:4,1:4), ej1(indx(1:4),ib) - ei1(indx(1:4))) | |
| 301 | + CALL libtetrabz_polcmplx3(ne,e0,de,w2) | |
| 302 | + w1(1:ne,ib,indx(1:4)) = w1(1:ne,ib, indx(1:4)) & | |
| 303 | + & + V * MATMUL(w2(1:ne,1:4), tsmall(1:4,1:4)) | |
| 304 | + ! | |
| 305 | + END IF | |
| 306 | + ! | |
| 307 | + CALL libtetrabz_tsmall_b3(e,V,tsmall) | |
| 308 | + ! | |
| 309 | + IF(V > thr) THEN | |
| 310 | + ! | |
| 311 | + de(1:4) = MATMUL(tsmall(1:4,1:4), ej1(indx(1:4),ib) - ei1(indx(1:4))) | |
| 312 | + CALL libtetrabz_polcmplx3(ne,e0,de,w2) | |
| 313 | + w1(1:ne,ib,indx(1:4)) = w1(1:ne,ib, indx(1:4)) & | |
| 314 | + & + V * MATMUL(w2(1:ne,1:4), tsmall(1:4,1:4)) | |
| 315 | + ! | |
| 316 | + END IF | |
| 317 | + ! | |
| 318 | + ELSE IF((e(3) <= 0d0 .AND. 0d0 < e(4)) .OR. (e(3) < 0d0 .AND. 0d0 <= e(4))) THEN | |
| 319 | + ! | |
| 320 | + CALL libtetrabz_tsmall_c1(e,V,tsmall) | |
| 321 | + ! | |
| 322 | + IF(V > thr) THEN | |
| 323 | + ! | |
| 324 | + de(1:4) = MATMUL(tsmall(1:4,1:4), ej1(indx(1:4),ib) - ei1(indx(1:4))) | |
| 325 | + CALL libtetrabz_polcmplx3(ne,e0,de,w2) | |
| 326 | + w1(1:ne,ib,indx(1:4)) = w1(1:ne,ib, indx(1:4)) & | |
| 327 | + & + V * MATMUL(w2(1:ne,1:4), tsmall(1:4,1:4)) | |
| 328 | + ! | |
| 329 | + END IF | |
| 330 | + ! | |
| 331 | + CALL libtetrabz_tsmall_c2(e,V,tsmall) | |
| 332 | + ! | |
| 333 | + IF(V > thr) THEN | |
| 334 | + ! | |
| 335 | + de(1:4) = MATMUL(tsmall(1:4,1:4), ej1(indx(1:4),ib) - ei1(indx(1:4))) | |
| 336 | + CALL libtetrabz_polcmplx3(ne,e0,de,w2) | |
| 337 | + w1(1:ne,ib,indx(1:4)) = w1(1:ne,ib, indx(1:4)) & | |
| 338 | + & + V * MATMUL(w2(1:ne,1:4), tsmall(1:4,1:4)) | |
| 339 | + ! | |
| 340 | + END IF | |
| 341 | + ! | |
| 342 | + CALL libtetrabz_tsmall_c3(e,V,tsmall) | |
| 343 | + ! | |
| 344 | + IF(V > thr) THEN | |
| 345 | + ! | |
| 346 | + de(1:4) = MATMUL(tsmall(1:4,1:4), ej1(indx(1:4),ib) - ei1(indx(1:4))) | |
| 347 | + CALL libtetrabz_polcmplx3(ne,e0,de,w2) | |
| 348 | + w1(1:ne,ib,indx(1:4)) = w1(1:ne,ib, indx(1:4)) & | |
| 349 | + & + V * MATMUL(w2(1:ne,1:4), tsmall(1:4,1:4)) | |
| 350 | + ! | |
| 351 | + END IF | |
| 352 | + ! | |
| 353 | + ELSE IF(e(4) <= 0d0) THEN | |
| 354 | + ! | |
| 355 | + de(1:4) = ej1(1:4,ib) - ei1(1:4) | |
| 356 | + CALL libtetrabz_polcmplx3(ne,e0,de,w2) | |
| 357 | + w1(1:ne,ib,1:4) = w1(1:ne,ib,1:4) + w2(1:ne,1:4) | |
| 358 | + ! | |
| 359 | + END IF | |
| 360 | + ! | |
| 361 | + END DO | |
| 362 | + ! | |
| 363 | +END SUBROUTINE libtetrabz_polcmplx2 | |
| 364 | +! | |
| 365 | +! Tetarahedra method for delta(om - ep + e) | |
| 366 | +! | |
| 367 | +SUBROUTINE libtetrabz_polcmplx3(ne,e0,de,w1) | |
| 368 | + ! | |
| 369 | + USE libtetrabz_common, ONLY : libtetrabz_sort | |
| 370 | + IMPLICIT NONE | |
| 371 | + ! | |
| 372 | + INTEGER,INTENT(IN) :: ne | |
| 373 | + COMPLEX(8),INTENT(IN) :: e0(ne) | |
| 374 | + REAL(8),INTENT(IN) :: de(4) | |
| 375 | + COMPLEX(8),INTENT(OUT) :: w1(ne,4) | |
| 376 | + ! | |
| 377 | + INTEGER :: ie, indx(4) | |
| 378 | + REAL(8) :: e(4), thr, w2(2,4), x(4) | |
| 379 | + ! | |
| 380 | + e(1:4) = de(1:4) | |
| 381 | + CALL libtetrabz_sort(4,e,indx) | |
| 382 | + ! | |
| 383 | + DO ie = 1, ne | |
| 384 | + ! | |
| 385 | + ! I don't know which one is better. | |
| 386 | + ! The former is more stable. | |
| 387 | + ! The latter is more accurate ? | |
| 388 | + ! | |
| 389 | + w1(ie,1:4) = 0.25d0 / (de(1:4) + e0(ie)) | |
| 390 | + ! | |
| 391 | + CYCLE | |
| 392 | + ! | |
| 393 | + x(1:4) = (e(1:4) + DBLE(e0(ie))) / AIMAG(e0(ie)) | |
| 394 | + !thr = maxval(de(1:4)) * 1d-3 | |
| 395 | + thr = max(1d-3, MAXVAL(x(1:4)) * 1d-2) | |
| 396 | + ! | |
| 397 | + IF(ABS(x(4) - x(3)) < thr) THEN | |
| 398 | + IF(ABS(x(4) - x(2)) < thr) THEN | |
| 399 | + IF(ABS(x(4) - x(1)) < thr) THEN | |
| 400 | + ! | |
| 401 | + ! e(4) = e(3) = e(2) = e(1) | |
| 402 | + ! | |
| 403 | + w2(1,4) = 0.25d0 * x(4) / ((1d0 + x(4)**2)) | |
| 404 | + w2(2,4) = 0.25d0 / ((1d0 + x(4)**2)) | |
| 405 | + w2(1:2,3) = w2(1:2,4) | |
| 406 | + w2(1:2,2) = w2(1:2,4) | |
| 407 | + w2(1:2,1) = w2(1:2,4) | |
| 408 | + ! | |
| 409 | + ELSE | |
| 410 | + ! | |
| 411 | + ! e(4) = e(3) = e(2) | |
| 412 | + ! | |
| 413 | + w2(1:2,4) = libtetrabz_polcmplx_1211(x(4),x(1)) | |
| 414 | + w2(1:2,3) = w2(1:2,4) | |
| 415 | + w2(1:2,2) = w2(1:2,4) | |
| 416 | + w2(1:2,1) = libtetrabz_polcmplx_1222(x(1),x(4)) | |
| 417 | + ! | |
| 418 | + !IF(ANY(w2(1:2,1:4) < 0d0)) THEN | |
| 419 | + ! WRITE(*,*) ie | |
| 420 | + ! WRITE(*,'(100e15.5)') x(1:4) | |
| 421 | + ! WRITE(*,'(2e15.5)') w2(1:2,1:4) | |
| 422 | + ! STOP "weighting 4=3=2" | |
| 423 | + !END IF | |
| 424 | + ! | |
| 425 | + END IF | |
| 426 | + ELSE IF(ABS(x(2) - x(1)) < thr ) THEN | |
| 427 | + ! | |
| 428 | + ! e(4) = e(3), e(2) = e(1) | |
| 429 | + ! | |
| 430 | + w2(1:2,4) = libtetrabz_polcmplx_1221(x(4),x(2)) | |
| 431 | + w2(1:2,3) = w2(1:2,4) | |
| 432 | + w2(1:2,2) = libtetrabz_polcmplx_1221(x(2),x(4)) | |
| 433 | + w2(1:2,1) = w2(1:2,2) | |
| 434 | + ! | |
| 435 | + !IF(ANY(w2(1:2,1:4) < 0d0)) THEN | |
| 436 | + ! WRITE(*,*) ie | |
| 437 | + ! WRITE(*,'(100e15.5)') x(1:4) | |
| 438 | + ! WRITE(*,'(2e15.5)') w2(1:2,1:4) | |
| 439 | + ! STOP "weighting 4=3 2=1" | |
| 440 | + !END IF | |
| 441 | + ! | |
| 442 | + ELSE | |
| 443 | + ! | |
| 444 | + ! e(4) = e(3) | |
| 445 | + ! | |
| 446 | + w2(1:2,4) = libtetrabz_polcmplx_1231(x(4),x(1),x(2)) | |
| 447 | + w2(1:2,3) = w2(1:2,4) | |
| 448 | + w2(1:2,2) = libtetrabz_polcmplx_1233(x(2),x(1),x(4)) | |
| 449 | + w2(1:2,1) = libtetrabz_polcmplx_1233(x(1),x(2),x(4)) | |
| 450 | + ! | |
| 451 | + !IF(ANY(w2(1:2,1:4) < 0d0)) THEN | |
| 452 | + ! WRITE(*,*) ie | |
| 453 | + ! WRITE(*,'(100e15.5)') x(1:4) | |
| 454 | + ! WRITE(*,'(2e15.5)') w2(1:2,1:4) | |
| 455 | + ! STOP "weighting 4=3" | |
| 456 | + !END IF | |
| 457 | + ! | |
| 458 | + END IF | |
| 459 | + ELSE IF(ABS(x(3) - x(2)) < thr) THEN | |
| 460 | + IF(ABS(x(3) - x(1)) < thr) THEN | |
| 461 | + ! | |
| 462 | + ! e(3) = e(2) = e(1) | |
| 463 | + ! | |
| 464 | + w2(1:2,4) = libtetrabz_polcmplx_1222(x(4),x(3)) | |
| 465 | + w2(1:2,3) = libtetrabz_polcmplx_1211(x(3),x(4)) | |
| 466 | + w2(1:2,2) = w2(1:2,3) | |
| 467 | + w2(1:2,1) = w2(1:2,3) | |
| 468 | + ! | |
| 469 | + !IF(ANY(w2(1:2,1:4) < 0d0)) THEN | |
| 470 | + ! WRITE(*,*) ie | |
| 471 | + ! WRITE(*,'(100e15.5)') x(1:4) | |
| 472 | + ! WRITE(*,'(2e15.5)') w2(1:2,1:4) | |
| 473 | + ! STOP "weighting 3=2=1" | |
| 474 | + !END IF | |
| 475 | + ! | |
| 476 | + ELSE | |
| 477 | + ! | |
| 478 | + ! e(3) = e(2) | |
| 479 | + ! | |
| 480 | + w2(1:2,4) = libtetrabz_polcmplx_1233(x(4),x(1),x(3)) | |
| 481 | + w2(1:2,3) = libtetrabz_polcmplx_1231(x(3),x(1),x(4)) | |
| 482 | + w2(1:2,2) = w2(1:2,3) | |
| 483 | + w2(1:2,1) = libtetrabz_polcmplx_1233(x(1),x(4),x(3)) | |
| 484 | + ! | |
| 485 | + !IF(ANY(w2(1:2,1:4) < 0d0)) THEN | |
| 486 | + ! WRITE(*,*) ie | |
| 487 | + ! WRITE(*,'(100e15.5)') x(1:4) | |
| 488 | + ! WRITE(*,'(2e15.5)') w2(1:2,1:4) | |
| 489 | + ! STOP "weighting 3=2" | |
| 490 | + !END IF | |
| 491 | + ! | |
| 492 | + END IF | |
| 493 | + ELSE IF(ABS(x(2) - x(1)) < thr) THEN | |
| 494 | + ! | |
| 495 | + ! e(2) = e(1) | |
| 496 | + ! | |
| 497 | + w2(1:2,4) = libtetrabz_polcmplx_1233(x(4),x(3),x(2)) | |
| 498 | + w2(1:2,3) = libtetrabz_polcmplx_1233(x(3),x(4),x(2)) | |
| 499 | + w2(1:2,2) = libtetrabz_polcmplx_1231(x(2),x(3),x(4)) | |
| 500 | + w2(1:2,1) = w2(1:2,2) | |
| 501 | + ! | |
| 502 | + !IF(ANY(w2(1:2,1:4) < 0d0)) THEN | |
| 503 | + ! WRITE(*,*) ie | |
| 504 | + ! WRITE(*,'(100e15.5)') x(1:4) | |
| 505 | + ! WRITE(*,'(2e15.5)') w2(1:2,1:4) | |
| 506 | + ! STOP "weighting 2=1" | |
| 507 | + !END IF | |
| 508 | + ! | |
| 509 | + ELSE | |
| 510 | + ! | |
| 511 | + ! Different each other. | |
| 512 | + ! | |
| 513 | + w2(1:2,4) = libtetrabz_polcmplx_1234(x(4),x(1),x(2),x(3)) | |
| 514 | + w2(1:2,3) = libtetrabz_polcmplx_1234(x(3),x(1),x(2),x(4)) | |
| 515 | + w2(1:2,2) = libtetrabz_polcmplx_1234(x(2),x(1),x(3),x(4)) | |
| 516 | + w2(1:2,1) = libtetrabz_polcmplx_1234(x(1),x(2),x(3),x(4)) | |
| 517 | + ! | |
| 518 | + !IF(ANY(w2(1:2,1:4) < 0d0)) THEN | |
| 519 | + ! WRITE(*,*) ie | |
| 520 | + ! WRITE(*,'(100e15.5)') x(1:4) | |
| 521 | + ! WRITE(*,'(2e15.5)') w2(1:2,1:4) | |
| 522 | + ! STOP "weighting" | |
| 523 | + !END IF | |
| 524 | + ! | |
| 525 | + END IF | |
| 526 | + ! | |
| 527 | + w1(ie,indx(1:4)) = CMPLX(w2(1,1:4) / AIMAG(e0(ie)), & | |
| 528 | + & w2(2,1:4) / (- AIMAG(e0(ie))), KIND(0d0)) | |
| 529 | + ! | |
| 530 | + END DO ! ie | |
| 531 | + ! | |
| 532 | +END SUBROUTINE libtetrabz_polcmplx3 | |
| 533 | +! | |
| 534 | +! Results of Integration (1-x-y-z)/(g0+(g1-g0)x+(g2-g0)y+(g3-g0)) | |
| 535 | +! for 0<x<1, 0<y<1-x, 0<z<1-x-y | |
| 536 | +! | |
| 537 | +! 1, Different each other | |
| 538 | +! | |
| 539 | +FUNCTION libtetrabz_polcmplx_1234(g1,g2,g3,g4) RESULT(w) | |
| 540 | + ! | |
| 541 | + IMPLICIT NONE | |
| 542 | + ! | |
| 543 | + REAL(8),INTENT(IN) :: g1, g2, g3, g4 | |
| 544 | + REAL(8) :: w(2) | |
| 545 | + ! | |
| 546 | + REAL(8) :: w2, w3, w4 | |
| 547 | + ! | |
| 548 | + ! Real | |
| 549 | + ! | |
| 550 | + w2 = 2d0*(3d0*g2**2 - 1d0)*(ATAN(g2) - ATAN(g1)) + (g2**2 - & | |
| 551 | + & 3d0)*g2*LOG((1d0 + g2**2)/( 1d0 + g1**2)) | |
| 552 | + w2 = -2d0*(g2**2 - 1d0) + w2/(g2 - g1 ) | |
| 553 | + w2 = w2/(g2 - g1 ) | |
| 554 | + w3 = 2d0*(3d0*g3**2 - 1d0)*(ATAN(g3) - ATAN(g1)) + (g3**2 - & | |
| 555 | + & 3d0)*g3*LOG((1d0 + g3**2)/( 1d0 + g1**2)) | |
| 556 | + w3 = -2d0*(g3**2 - 1d0) + w3/(g3 - g1 ) | |
| 557 | + w3 = w3/(g3 - g1 ) | |
| 558 | + w4 = 2d0*(3d0*g4**2 - 1d0)*(ATAN(g4) - ATAN(g1)) + (g4**2 - & | |
| 559 | + & 3d0)*g4*LOG((1d0 + g4**2)/( 1d0 + g1**2)) | |
| 560 | + w4 = -2d0*(g4**2 - 1d0) + w4/(g4 - g1 ) | |
| 561 | + w4 = w4/(g4 - g1 ) | |
| 562 | + w2 = (w2 - w3)/(g2 - g3) | |
| 563 | + w4 = (w4 - w3)/(g4 - g3) | |
| 564 | + w(1) = (w4 - w2)/(2d0*(g4 - g2)) | |
| 565 | + ! | |
| 566 | + ! Imaginal | |
| 567 | + ! | |
| 568 | + w2 = 2d0*(3d0 - g2**2)* & | |
| 569 | + & g2*(ATAN(g2) - ATAN(g1)) + (3d0*g2**2 - 1d0)* & | |
| 570 | + & LOG((1d0 + g2**2)/(1d0 + g1**2)) | |
| 571 | + w2 = 4d0*g2 - w2/(g2 - g1) | |
| 572 | + w2 = w2/(g2 - g1) | |
| 573 | + w3 = 2d0*(3d0 - g3**2)* & | |
| 574 | + & g3*(ATAN(g3) - ATAN(g1)) + (3d0*g3**2 - 1d0)* & | |
| 575 | + & LOG((1d0 + g3**2)/(1d0 + g1**2)) | |
| 576 | + w3 = 4d0*g3 - w3/(g3 - g1) | |
| 577 | + w3 = w3/(g3 - g1) | |
| 578 | + w4 = 2d0*(3d0 - g4**2)* & | |
| 579 | + & g4*(ATAN(g4) - ATAN(g1)) + (3d0*g4**2 - 1d0)* & | |
| 580 | + & LOG((1d0 + g4**2)/(1d0 + g1**2)) | |
| 581 | + w4 = 4d0*g4 - w4/(g4 - g1) | |
| 582 | + w4 = w4/(g4 - g1) | |
| 583 | + w2 = (w2 - w3)/(g2 - g3) | |
| 584 | + w4 = (w4 - w3)/(g4 - g3) | |
| 585 | + w(2) = (w4 - w2)/(2d0*(g4 - g2)) | |
| 586 | + ! | |
| 587 | +END FUNCTION libtetrabz_polcmplx_1234 | |
| 588 | +! | |
| 589 | +! 2, g4 = g1 | |
| 590 | +! | |
| 591 | +FUNCTION libtetrabz_polcmplx_1231(g1,g2,g3) RESULT(w) | |
| 592 | + ! | |
| 593 | + IMPLICIT NONE | |
| 594 | + ! | |
| 595 | + REAL(8),INTENT(IN) :: g1, g2, g3 | |
| 596 | + REAL(8) :: w(2) | |
| 597 | + ! | |
| 598 | + REAL(8) :: w2, w3 | |
| 599 | + ! | |
| 600 | + ! Real | |
| 601 | + ! | |
| 602 | + w2 = 2d0*(-1d0 + 3d0*g2**2)*(ATAN(g2) - ATAN(g1)) + & | |
| 603 | + & g2*(-3d0 + g2**2)*LOG((1d0 + g2**2)/(1d0 + g1**2)) | |
| 604 | + w2 = 2d0*(1d0 - g2**2) + w2/(g2 - g1) | |
| 605 | + w2 = -g1 + w2/(g2 - g1) | |
| 606 | + w2 = w2/(g2 - g1) | |
| 607 | + w3 = 2d0*(-1d0 + 3d0*g3**2)*(ATAN(g3) - ATAN(g1)) + & | |
| 608 | + & g3*(-3d0 + g3**2)*LOG((1d0 + g3**2)/(1d0 + g1**2)) | |
| 609 | + w3 = 2d0*(1 - g3**2) + w3/(g3 - g1) | |
| 610 | + w3 = -g1 + w3/(g3 - g1) | |
| 611 | + w3 = w3/(g3 - g1) | |
| 612 | + w(1) = (w3 - w2)/(2d0*(g3 - g2)) | |
| 613 | + ! | |
| 614 | + ! Imaginal | |
| 615 | + ! | |
| 616 | + w2 = 2d0* & | |
| 617 | + & g2*(3d0 - g2**2)*(ATAN(g2) - ATAN(g1)) + (-1d0 + 3d0*g2**2)* & | |
| 618 | + & LOG((1d0 + g2**2)/(1d0 + g1**2)) | |
| 619 | + w2 = 4d0*g2 - w2/(g2 - g1) | |
| 620 | + w2 = 1 + w2/(g2 - g1) | |
| 621 | + w2 = w2/(g2 - g1) | |
| 622 | + w3 = 2d0* & | |
| 623 | + & g3*(3d0 - g3**2)*(ATAN(g3) - ATAN(g1)) + (-1d0 + 3d0*g3**2)* & | |
| 624 | + & LOG((1d0 + g3**2)/(1d0 + g1**2)) | |
| 625 | + w3 = 4d0*g3 - w3/(g3 - g1) | |
| 626 | + w3 = 1 + w3/(g3 - g1) | |
| 627 | + w3 = w3/(g3 - g1) | |
| 628 | + w(2) = (w3 - w2)/(2d0*(g3 - g2)) | |
| 629 | + ! | |
| 630 | +END FUNCTION libtetrabz_polcmplx_1231 | |
| 631 | +! | |
| 632 | +! 3, g4 = g3 | |
| 633 | +! | |
| 634 | +FUNCTION libtetrabz_polcmplx_1233(g1, g2, g3) RESULT(w) | |
| 635 | + ! | |
| 636 | + IMPLICIT NONE | |
| 637 | + ! | |
| 638 | + REAL(8),INTENT(IN) :: g1, g2, g3 | |
| 639 | + REAL(8) :: w(2) | |
| 640 | + ! | |
| 641 | + REAL(8) :: w2, w3 | |
| 642 | + ! | |
| 643 | + ! Real | |
| 644 | + ! | |
| 645 | + w2 = 2d0*(1d0 - 3d0*g2**2)*(ATAN(g2) - ATAN(g1)) + & | |
| 646 | + & g2*(3d0 - g2**2)*LOG((1d0 + g2**2)/(1d0 + g1**2)) | |
| 647 | + w2 = 2d0*(1 - g2**2) - w2/(g2 - g1) | |
| 648 | + w2 = w2/(g2 - g1) | |
| 649 | + w3 = 2d0*(1d0 - 3d0*g3**2)*(ATAN(g3) - ATAN(g1)) + & | |
| 650 | + & g3*(3d0 - g3**2)*LOG((1d0 + g3**2)/(1d0 + g1**2)) | |
| 651 | + w3 = 2d0*(1 - g3**2) - w3/(g3 - g1) | |
| 652 | + w3 = w3/(g3 - g1) | |
| 653 | + w2 = (w3 - w2)/(g3 - g2) | |
| 654 | + w3 = 4d0*(1d0 - 3d0*g1*g3)*(ATAN(g3) - ATAN(g1)) + (3d0*g1 + & | |
| 655 | + & 3d0*g3 - 3d0*g1*g3**2 + g3**3) * LOG((1d0 + g3**2)/( & | |
| 656 | + & 1d0 + g1**2)) | |
| 657 | + w3 = -4d0*(1d0 - g1**2) + w3/(g3 - g1) | |
| 658 | + w3 = 4d0*g1 + w3/(g3 - g1) | |
| 659 | + w3 = w3/(g3 - g1) | |
| 660 | + w(1) = (w3 - w2)/(2d0*(g3 - g2)) | |
| 661 | + ! | |
| 662 | + ! Imaginal | |
| 663 | + ! | |
| 664 | + w2 = 2d0* & | |
| 665 | + & g2*(3d0 - g2**2)*(ATAN(g2) - ATAN(g1)) + (-1d0 + 3d0*g2**2)* & | |
| 666 | + & LOG((1d0 + g2**2)/(1d0 + g1**2)) | |
| 667 | + w2 = 4d0*g2 - w2/(g2 - g1) | |
| 668 | + w2 = w2/(g2 - g1) | |
| 669 | + w3 = 2d0* & | |
| 670 | + & g3*(3d0 - g3**2)*(ATAN(g3) - ATAN(g1)) + (-1d0 + 3d0*g3**2)* & | |
| 671 | + & LOG((1d0 + g3**2)/(1d0 + g1**2)) | |
| 672 | + w3 = 4d0*g3 - w3/(g3 - g1) | |
| 673 | + w3 = w3/(g3 - g1) | |
| 674 | + w2 = (w3 - w2)/(g3 - g2) | |
| 675 | + w3 = (3d0*g1 - 3d0*g1*g3**2 + 3d0*g3 + g3**3)*(ATAN(g3) - & | |
| 676 | + & ATAN(g1)) + (3d0*g1*g3 - 1d0)* & | |
| 677 | + & LOG((1d0 + g3**2)/(1d0 + g1**2)) | |
| 678 | + w3 = w3/(g3 - g1) - 4d0*g1 | |
| 679 | + w3 = w3/(g3 - g1) - 2d0 | |
| 680 | + w3 = (2d0*w3)/(g3 - g1) | |
| 681 | + w(2) = (w3 - w2)/(2d0*(g3 - g2)) | |
| 682 | + ! | |
| 683 | +END FUNCTION libtetrabz_polcmplx_1233 | |
| 684 | +! | |
| 685 | +! 4, g4 = g1 and g3 = g2 | |
| 686 | +! | |
| 687 | +FUNCTION libtetrabz_polcmplx_1221(g1,g2) RESULT(w) | |
| 688 | + ! | |
| 689 | + IMPLICIT NONE | |
| 690 | + ! | |
| 691 | + REAL(8),INTENT(IN) :: g1, g2 | |
| 692 | + REAL(8) :: w(2) | |
| 693 | + ! | |
| 694 | + ! Real | |
| 695 | + ! | |
| 696 | + w(1) = -2d0*(-1d0 + 2d0*g1*g2 + g2**2)*(ATAN(g2) - & | |
| 697 | + & ATAN(g1)) + (g1 + 2d0*g2 - g1*g2**2)* & | |
| 698 | + & LOG((1d0 + g2**2)/(1d0 + g1**2)) | |
| 699 | + w(1) = 2d0*(-1d0 + g1**2) + w(1)/(g2 - g1) | |
| 700 | + w(1) = 3d0*g1 + w(1)/(g2 - g1) | |
| 701 | + w(1) = 2d0 + (3d0*w(1))/(g2 - g1) | |
| 702 | + w(1) = w(1)/(2d0*(g2 - g1)) | |
| 703 | + ! | |
| 704 | + ! Imaginal | |
| 705 | + ! | |
| 706 | + w(2) = 2d0*(g1 + 2d0*g2 - g1*g2**2)*(ATAN(g2) - & | |
| 707 | + & ATAN(g1)) + (-1d0 + 2d0*g1*g2 + g2**2)* & | |
| 708 | + & LOG((1 + g2**2)/(1 + g1**2)) | |
| 709 | + w(2) = -4d0*g1 + w(2)/(g2 - g1) | |
| 710 | + w(2) = -3d0 + w(2)/(g2 - g1) | |
| 711 | + w(2) = (3d0*w(2))/(2d0*(g2 - g1)**2) | |
| 712 | + ! | |
| 713 | +END FUNCTION libtetrabz_polcmplx_1221 | |
| 714 | +! | |
| 715 | +! 5, g4 = g3 = g2 | |
| 716 | +! | |
| 717 | +FUNCTION libtetrabz_polcmplx_1222(g1,g2) RESULT(w) | |
| 718 | + ! | |
| 719 | + IMPLICIT NONE | |
| 720 | + ! | |
| 721 | + REAL(8),INTENT(IN) :: g1, g2 | |
| 722 | + REAL(8) :: w(2) | |
| 723 | + ! | |
| 724 | + ! Real | |
| 725 | + ! | |
| 726 | + w(1) = 2d0*(-1d0 + g1**2 + 2d0*g1*g2)*(ATAN(g2) - & | |
| 727 | + & ATAN(g1)) + (-2d0*g1 - g2 + g1**2*g2) * LOG((1d0 + g2**2)/( & | |
| 728 | + & 1d0 + g1**2)) | |
| 729 | + w(1) = 2d0*(1d0 - g1**2) + w(1)/(g2 - g1) | |
| 730 | + w(1) = g1 - w(1)/(g2 - g1) | |
| 731 | + w(1) = 1d0 - (3d0*w(1))/(g2 - g1) | |
| 732 | + w(1) = w(1)/(2d0*(g2 - g1)) | |
| 733 | + ! | |
| 734 | + ! Imaginal | |
| 735 | + ! | |
| 736 | + w(2) = 2d0*(-2d0*g1 - g2 + g1**2*g2)*(ATAN(g2) - ATAN(g1)) + (1d0 - & | |
| 737 | + & g1**2 - 2d0*g1*g2) * LOG((1d0 + g2**2)/(1d0 + g1**2)) | |
| 738 | + w(2) = 4d0*g1 + w(2)/(g2 - g1) | |
| 739 | + w(2) = 1d0 + w(2)/(g2 - g1) | |
| 740 | + w(2) = (3d0*w(2))/(2d0*(g2 - g1)**2) | |
| 741 | + ! | |
| 742 | +END FUNCTION libtetrabz_polcmplx_1222 | |
| 743 | +! | |
| 744 | +! 6, g4 = g3 = g1 | |
| 745 | +! | |
| 746 | +FUNCTION libtetrabz_polcmplx_1211(g1,g2) RESULT(w) | |
| 747 | + ! | |
| 748 | + IMPLICIT NONE | |
| 749 | + ! | |
| 750 | + REAL(8),INTENT(IN) :: g1, g2 | |
| 751 | + REAL(8) :: w(2) | |
| 752 | + ! | |
| 753 | + ! Real | |
| 754 | + ! | |
| 755 | + w(1) = 2d0*(3d0*g2**2 - 1d0)*(ATAN(g2) - ATAN(g1)) + & | |
| 756 | + & g2*(g2**2 - 3d0)*LOG((1d0 + g2**2)/(1d0 + g1**2)) | |
| 757 | + w(1) = 2d0*(1d0 - g1**2) + w(1)/(g2 - g1) | |
| 758 | + w(1) = -5d0*g1 + w(1)/(g2 - g1) | |
| 759 | + w(1) = -11d0 + (3d0*w(1))/(g2 - g1) | |
| 760 | + w(1) = w(1)/(6d0*(g2 - g1)) | |
| 761 | + ! | |
| 762 | + ! Imaginal | |
| 763 | + ! | |
| 764 | + w(2) = 2d0*g2*(-3d0 + g2**2)*(ATAN(g2) - ATAN(g1)) + (1d0 - & | |
| 765 | + & 3d0*g2**2)*LOG((1d0 + g2**2)/(1d0 + g1**2)) | |
| 766 | + w(2) = 4d0*g2 + w(2)/(g2 - g1) | |
| 767 | + w(2) = 1d0 + w(2)/(g2 - g1) | |
| 768 | + w(2) = w(2)/(2d0*(g2 - g1)**2) | |
| 769 | + ! | |
| 770 | +END FUNCTION libtetrabz_polcmplx_1211 | |
| 771 | +! | |
| 772 | +END MODULE libtetrabz_polcmplx_mod |
| @@ -0,0 +1,629 @@ | ||
| 1 | +! | |
| 2 | +! Copyright (c) 2014 Mitsuaki Kawamura | |
| 3 | +! | |
| 4 | +! Permission is hereby granted, free of charge, to any person obtaining a | |
| 5 | +! copy of this software and associated documentation files (the | |
| 6 | +! "Software"), to deal in the Software without restriction, including | |
| 7 | +! without limitation the rights to use, copy, modify, merge, publish, | |
| 8 | +! distribute, sublicense, and/or sell copies of the Software, and to | |
| 9 | +! permit persons to whom the Software is furnished to do so, subject to | |
| 10 | +! the following conditions: | |
| 11 | +! | |
| 12 | +! The above copyright notice and this permission notice shall be included | |
| 13 | +! in all copies or substantial portions of the Software. | |
| 14 | +! | |
| 15 | +! THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS | |
| 16 | +! OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF | |
| 17 | +! MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. | |
| 18 | +! IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY | |
| 19 | +! CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, | |
| 20 | +! TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE | |
| 21 | +! SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE. | |
| 22 | +! | |
| 23 | +MODULE libtetrabz_polstat_mod | |
| 24 | + ! | |
| 25 | + IMPLICIT NONE | |
| 26 | + ! | |
| 27 | + PRIVATE | |
| 28 | + PUBLIC libtetrabz_polstat | |
| 29 | + ! | |
| 30 | +CONTAINS | |
| 31 | +! | |
| 32 | +! Compute Static polalization function | |
| 33 | +! | |
| 34 | +SUBROUTINE libtetrabz_polstat(ltetra,bvec,nb,nge,eig1,eig2,ngw,wght,comm) BIND(C) | |
| 35 | + ! | |
| 36 | + USE ISO_C_BINDING | |
| 37 | + USE libtetrabz_common, ONLY : libtetrabz_initialize, libtetrabz_interpol_indx, libtetrabz_mpisum_dv | |
| 38 | + IMPLICIT NONE | |
| 39 | + ! | |
| 40 | + INTEGER(C_INT),INTENT(IN) :: ltetra, nb, nge(3), ngw(3) | |
| 41 | + REAL(C_DOUBLE),INTENT(IN) :: bvec(9), eig1(nb,PRODUCT(nge(1:3))), eig2(nb,PRODUCT(nge(1:3))) | |
| 42 | + REAL(C_DOUBLE),INTENT(OUT) :: wght(nb*nb,PRODUCT(ngw(1:3))) | |
| 43 | + INTEGER(C_INT),INTENT(IN),OPTIONAL :: comm | |
| 44 | + ! | |
| 45 | + LOGICAL :: linterpol | |
| 46 | + INTEGER :: nt_local, nk_local, nkBZ, ik, kintp(8) | |
| 47 | + INTEGER,ALLOCATABLE :: ik_global(:,:), ik_local(:,:) | |
| 48 | + REAL(8) :: wlsm(4,20), wintp(1,8) | |
| 49 | + REAL(8),ALLOCATABLE :: wghtd(:,:,:), kvec(:,:) | |
| 50 | + ! | |
| 51 | + IF(PRESENT(comm)) THEN | |
| 52 | + CALL libtetrabz_initialize(ltetra,nge,ngw,bvec,linterpol,wlsm,nk_local,& | |
| 53 | + & nt_local,nkBZ,ik_global,ik_local,kvec,comm) | |
| 54 | + ELSE | |
| 55 | + CALL libtetrabz_initialize(ltetra,nge,ngw,bvec,linterpol,wlsm,nk_local,& | |
| 56 | + & nt_local,nkBZ,ik_global,ik_local,kvec) | |
| 57 | + END IF | |
| 58 | + ! | |
| 59 | + IF(linterpol) THEN | |
| 60 | + ! | |
| 61 | + ALLOCATE(wghtd(nb*nb,1,nk_local)) | |
| 62 | + CALL libtetrabz_polstat_main(wlsm,nt_local,ik_global,ik_local,nb,nkBZ,eig1,eig2,nk_local,wghtd) | |
| 63 | + ! | |
| 64 | + ! Interpolation | |
| 65 | + ! | |
| 66 | + wght(1:nb*nb,1:PRODUCT(ngw(1:3))) = 0d0 | |
| 67 | + DO ik = 1, nk_local | |
| 68 | + CALL libtetrabz_interpol_indx(ngw,kvec(1:3,ik),kintp,wintp) | |
| 69 | + wght(1:nb*nb,kintp(1:8)) = wght(1:nb*nb, kintp(1:8)) & | |
| 70 | + & + MATMUL(wghtd(1:nb*nb,1:1,ik), wintp(1:1,1:8)) | |
| 71 | + END DO ! ik = 1, nk_local | |
| 72 | + DEALLOCATE(wghtd, kvec) | |
| 73 | + ! | |
| 74 | + IF(PRESENT(comm)) CALL libtetrabz_mpisum_dv(comm, nb*nb*PRODUCT(ngw(1:3)), wght) | |
| 75 | + ! | |
| 76 | + ELSE | |
| 77 | + CALL libtetrabz_polstat_main(wlsm,nt_local,ik_global,ik_local,nb,nkBZ,eig1,eig2,nk_local,wght) | |
| 78 | + END IF | |
| 79 | + ! | |
| 80 | + DEALLOCATE(ik_global, ik_local) | |
| 81 | + ! | |
| 82 | +END SUBROUTINE libtetrabz_polstat | |
| 83 | +! | |
| 84 | +! Main SUBROUTINE for polalization function : Theta(- E1) * Theta(E2) / (E2 - E1) | |
| 85 | +! | |
| 86 | +SUBROUTINE libtetrabz_polstat_main(wlsm,nt_local,ik_global,ik_local,nb,nkBZ,eig1,eig2,nk_local,polstat) | |
| 87 | + ! | |
| 88 | + USE libtetrabz_common, ONLY : libtetrabz_sort, & | |
| 89 | + & libtetrabz_tsmall_a1, libtetrabz_tsmall_b1, & | |
| 90 | + & libtetrabz_tsmall_b2, libtetrabz_tsmall_b3, & | |
| 91 | + & libtetrabz_tsmall_c1, libtetrabz_tsmall_c2, & | |
| 92 | + & libtetrabz_tsmall_c3 | |
| 93 | + IMPLICIT NONE | |
| 94 | + ! | |
| 95 | + INTEGER,INTENT(IN) :: nt_local, nb, nkBZ, nk_local, & | |
| 96 | + & ik_global(20,nt_local), ik_local(20,nt_local) | |
| 97 | + REAL(8),INTENT(IN) :: wlsm(4,20), eig1(nb,nkBZ), eig2(nb,nkBZ) | |
| 98 | + REAL(8),INTENT(OUT) :: polstat(nb,nb,nk_local) | |
| 99 | + ! | |
| 100 | + INTEGER :: ib, it, indx(4) | |
| 101 | + REAL(8) :: e(4), ei1(4,nb), ei2(4), ej1(4,nb), ej2(4,nb), thr = 1d-10, tsmall(4,4), V, w1(nb,4), w2(nb,4) | |
| 102 | + ! | |
| 103 | + polstat(1:nb,1:nb,1:nk_local) = 0d0 | |
| 104 | + ! | |
| 105 | + !$OMP PARALLEL DEFAULT(NONE) & | |
| 106 | + !$OMP & SHARED(eig1,eig2,ik_global,ik_local,nb,nt_local,polstat,thr,wlsm) & | |
| 107 | + !$OMP & PRIVATE(e,ei1,ei2,ej1,ej2,ib,indx,it,tsmall,V,w1,w2) | |
| 108 | + ! | |
| 109 | + DO it = 1, nt_local | |
| 110 | + ! | |
| 111 | + DO ib = 1, nb | |
| 112 | + ei1(1:4, ib) = MATMUL(wlsm(1:4,1:20), eig1(ib, ik_global(1:20,it))) | |
| 113 | + ej1(1:4, ib) = MATMUL(wlsm(1:4,1:20), eig2(ib, ik_global(1:20,it))) | |
| 114 | + END DO | |
| 115 | + ! | |
| 116 | + !$OMP DO | |
| 117 | + DO ib = 1, nb | |
| 118 | + ! | |
| 119 | + w1(1:nb,1:4) = 0d0 | |
| 120 | + e(1:4) = ei1(1:4, ib) | |
| 121 | + CALL libtetrabz_sort(4,e,indx) | |
| 122 | + ! | |
| 123 | + IF(e(1) <= 0d0 .AND. 0d0 < e(2)) THEN | |
| 124 | + ! | |
| 125 | + CALL libtetrabz_tsmall_a1(e,V,tsmall) | |
| 126 | + ! | |
| 127 | + IF(V > thr) THEN | |
| 128 | + ! | |
| 129 | + ei2(1:4 ) = MATMUL(tsmall(1:4,1:4), ei1(indx(1:4), ib)) | |
| 130 | + ej2(1:4,1:nb) = MATMUL(tsmall(1:4,1:4), ej1(indx(1:4),1:nb)) | |
| 131 | + CALL libtetrabz_polstat2(nb,ei2,ej2,w2) | |
| 132 | + w1(1:nb,indx(1:4)) = w1(1:nb, indx(1:4)) & | |
| 133 | + & + V * MATMUL(w2(1:nb,1:4), tsmall(1:4,1:4)) | |
| 134 | + ! | |
| 135 | + END IF | |
| 136 | + ! | |
| 137 | + ELSE IF(e(2) <= 0d0 .AND. 0d0 < e(3)) THEN | |
| 138 | + ! | |
| 139 | + CALL libtetrabz_tsmall_b1(e,V,tsmall) | |
| 140 | + ! | |
| 141 | + IF(V > thr) THEN | |
| 142 | + ! | |
| 143 | + ei2(1:4 ) = MATMUL(tsmall(1:4,1:4), ei1(indx(1:4), ib)) | |
| 144 | + ej2(1:4,1:nb) = MATMUL(tsmall(1:4,1:4), ej1(indx(1:4),1:nb)) | |
| 145 | + CALL libtetrabz_polstat2(nb,ei2,ej2,w2) | |
| 146 | + w1(1:nb,indx(1:4)) = w1(1:nb, indx(1:4)) & | |
| 147 | + & + V * MATMUL(w2(1:nb,1:4), tsmall(1:4,1:4)) | |
| 148 | + ! | |
| 149 | + END IF | |
| 150 | + ! | |
| 151 | + CALL libtetrabz_tsmall_b2(e,V,tsmall) | |
| 152 | + ! | |
| 153 | + IF(V > thr) THEN | |
| 154 | + ! | |
| 155 | + ei2(1:4 ) = MATMUL(tsmall(1:4,1:4), ei1(indx(1:4), ib)) | |
| 156 | + ej2(1:4,1:nb) = MATMUL(tsmall(1:4,1:4), ej1(indx(1:4),1:nb)) | |
| 157 | + CALL libtetrabz_polstat2(nb,ei2,ej2,w2) | |
| 158 | + w1(1:nb,indx(1:4)) = w1(1:nb, indx(1:4)) & | |
| 159 | + & + V * MATMUL(w2(1:nb,1:4), tsmall(1:4,1:4)) | |
| 160 | + ! | |
| 161 | + END IF | |
| 162 | + ! | |
| 163 | + CALL libtetrabz_tsmall_b3(e,V,tsmall) | |
| 164 | + ! | |
| 165 | + IF(V > thr) THEN | |
| 166 | + ! | |
| 167 | + ei2(1:4 ) = MATMUL(tsmall(1:4,1:4), ei1(indx(1:4), ib)) | |
| 168 | + ej2(1:4,1:nb) = MATMUL(tsmall(1:4,1:4), ej1(indx(1:4),1:nb)) | |
| 169 | + CALL libtetrabz_polstat2(nb,ei2,ej2,w2) | |
| 170 | + w1(1:nb,indx(1:4)) = w1(1:nb, indx(1:4)) & | |
| 171 | + & + V * MATMUL(w2(1:nb,1:4), tsmall(1:4,1:4)) | |
| 172 | + ! | |
| 173 | + END IF | |
| 174 | + ! | |
| 175 | + ELSE IF(e(3) <= 0d0 .AND. 0d0 < e(4)) THEN | |
| 176 | + ! | |
| 177 | + CALL libtetrabz_tsmall_c1(e,V,tsmall) | |
| 178 | + ! | |
| 179 | + IF(V > thr) THEN | |
| 180 | + ! | |
| 181 | + ei2(1:4 ) = MATMUL(tsmall(1:4,1:4), ei1(indx(1:4), ib)) | |
| 182 | + ej2(1:4,1:nb) = MATMUL(tsmall(1:4,1:4), ej1(indx(1:4),1:nb)) | |
| 183 | + CALL libtetrabz_polstat2(nb,ei2,ej2,w2) | |
| 184 | + w1(1:nb,indx(1:4)) = w1(1:nb, indx(1:4)) & | |
| 185 | + & + V * MATMUL(w2(1:nb,1:4), tsmall(1:4,1:4)) | |
| 186 | + ! | |
| 187 | + END IF | |
| 188 | + ! | |
| 189 | + CALL libtetrabz_tsmall_c2(e,V,tsmall) | |
| 190 | + ! | |
| 191 | + IF(V > thr) THEN | |
| 192 | + ! | |
| 193 | + ei2(1:4 ) = MATMUL(tsmall(1:4,1:4), ei1(indx(1:4), ib)) | |
| 194 | + ej2(1:4,1:nb) = MATMUL(tsmall(1:4,1:4), ej1(indx(1:4),1:nb)) | |
| 195 | + CALL libtetrabz_polstat2(nb,ei2,ej2,w2) | |
| 196 | + w1(1:nb,indx(1:4)) = w1(1:nb, indx(1:4)) & | |
| 197 | + & + V * MATMUL(w2(1:nb,1:4), tsmall(1:4,1:4)) | |
| 198 | + ! | |
| 199 | + END IF | |
| 200 | + ! | |
| 201 | + CALL libtetrabz_tsmall_c3(e,V,tsmall) | |
| 202 | + ! | |
| 203 | + IF(V > thr) THEN | |
| 204 | + ! | |
| 205 | + ei2(1:4 ) = MATMUL(tsmall(1:4,1:4), ei1(indx(1:4), ib)) | |
| 206 | + ej2(1:4,1:nb) = MATMUL(tsmall(1:4,1:4), ej1(indx(1:4),1:nb)) | |
| 207 | + CALL libtetrabz_polstat2(nb,ei2,ej2,w2) | |
| 208 | + w1(1:nb,indx(1:4)) = w1(1:nb, indx(1:4)) & | |
| 209 | + & + V * MATMUL(w2(1:nb,1:4), tsmall(1:4,1:4)) | |
| 210 | + ! | |
| 211 | + END IF | |
| 212 | + ! | |
| 213 | + ELSE IF(e(4) <= 0d0) THEN | |
| 214 | + ! | |
| 215 | + ei2(1:4 ) = ei1(1:4, ib) | |
| 216 | + ej2(1:4,1:nb) = ej1(1:4,1:nb) | |
| 217 | + CALL libtetrabz_polstat2(nb,ei2,ej2,w2) | |
| 218 | + w1(1:nb,1:4) = w1(1:nb,1:4) + w2(1:nb,1:4) | |
| 219 | + ! | |
| 220 | + ELSE | |
| 221 | + ! | |
| 222 | + CYCLE | |
| 223 | + ! | |
| 224 | + END IF | |
| 225 | + ! | |
| 226 | + polstat(1:nb,ib,ik_local(1:20,it)) = polstat(1:nb,ib, ik_local(1:20,it)) & | |
| 227 | + & + MATMUL(w1(1:nb,1:4), wlsm(1:4,1:20)) | |
| 228 | + ! | |
| 229 | + END DO ! ib | |
| 230 | + !$OMP END DO NOWAIT | |
| 231 | + ! | |
| 232 | + END DO ! it | |
| 233 | + ! | |
| 234 | + !$OMP END PARALLEL | |
| 235 | + ! | |
| 236 | + polstat(1:nb,1:nb,1:nk_local) = polstat(1:nb,1:nb,1:nk_local) / DBLE(6 * nkBZ) | |
| 237 | + ! | |
| 238 | +END SUBROUTINE libtetrabz_polstat_main | |
| 239 | +! | |
| 240 | +! Tetrahedra method for theta( - E2) | |
| 241 | +! | |
| 242 | +SUBROUTINE libtetrabz_polstat2(nb,ei1,ej1,w1) | |
| 243 | + ! | |
| 244 | + USE libtetrabz_common, ONLY : libtetrabz_sort, & | |
| 245 | + & libtetrabz_tsmall_a1, libtetrabz_tsmall_b1, & | |
| 246 | + & libtetrabz_tsmall_b2, libtetrabz_tsmall_b3, & | |
| 247 | + & libtetrabz_tsmall_c1, libtetrabz_tsmall_c2, & | |
| 248 | + & libtetrabz_tsmall_c3 | |
| 249 | + IMPLICIT NONE | |
| 250 | + ! | |
| 251 | + INTEGER,INTENT(IN) :: nb | |
| 252 | + REAL(8),INTENT(IN) :: ei1(4), ej1(4,nb) | |
| 253 | + REAL(8),INTENT(INOUT) :: w1(nb,4) | |
| 254 | + ! | |
| 255 | + INTEGER :: ib, indx(4) | |
| 256 | + REAL(8) :: de(4), e(4), thr = 1d-8, tsmall(4,4), V, w2(4) | |
| 257 | + ! | |
| 258 | + DO ib = 1, nb | |
| 259 | + ! | |
| 260 | + w1(ib,1:4) = 0d0 | |
| 261 | + e(1:4) = - ej1(1:4, ib) | |
| 262 | + CALL libtetrabz_sort(4,e,indx) | |
| 263 | + ! | |
| 264 | + IF((e(1) <= 0d0 .AND. 0d0 < e(2)) .OR. (e(1) < 0d0 .AND. 0d0 <= e(2))) THEN | |
| 265 | + ! | |
| 266 | + CALL libtetrabz_tsmall_a1(e,V,tsmall) | |
| 267 | + ! | |
| 268 | + IF(V > thr) THEN | |
| 269 | + ! | |
| 270 | + de(1:4) = MATMUL(tsmall(1:4,1:4), ej1(indx(1:4),ib) - ei1(indx(1:4))) | |
| 271 | + CALL libtetrabz_polstat3(de,w2) | |
| 272 | + w1(ib,indx(1:4)) = w1(ib, indx(1:4)) & | |
| 273 | + & + V * MATMUL(w2(1:4), tsmall(1:4,1:4)) | |
| 274 | + ! | |
| 275 | + END IF | |
| 276 | + ! | |
| 277 | + ELSE IF((e(2) <= 0d0 .AND. 0d0 < e(3)) .OR. (e(2) < 0d0 .AND. 0d0 <= e(3))) THEN | |
| 278 | + ! | |
| 279 | + CALL libtetrabz_tsmall_b1(e,V,tsmall) | |
| 280 | + ! | |
| 281 | + IF(V > thr) THEN | |
| 282 | + ! | |
| 283 | + de(1:4) = MATMUL(tsmall(1:4,1:4), ej1(indx(1:4),ib) - ei1(indx(1:4))) | |
| 284 | + CALL libtetrabz_polstat3(de,w2) | |
| 285 | + w1(ib,indx(1:4)) = w1(ib,indx(1:4)) & | |
| 286 | + & + V * MATMUL(w2( 1:4 ), tsmall(1:4,1:4)) | |
| 287 | + ! | |
| 288 | + END IF | |
| 289 | + ! | |
| 290 | + CALL libtetrabz_tsmall_b2(e,V,tsmall) | |
| 291 | + ! | |
| 292 | + IF(V > thr) THEN | |
| 293 | + ! | |
| 294 | + de(1:4) = MATMUL(tsmall(1:4,1:4), ej1(indx(1:4),ib) - ei1(indx(1:4))) | |
| 295 | + CALL libtetrabz_polstat3(de,w2) | |
| 296 | + w1(ib,indx(1:4)) = w1(ib, indx(1:4)) & | |
| 297 | + & + V * MATMUL(w2(1:4), tsmall(1:4,1:4)) | |
| 298 | + ! | |
| 299 | + END IF | |
| 300 | + ! | |
| 301 | + CALL libtetrabz_tsmall_b3(e,V,tsmall) | |
| 302 | + ! | |
| 303 | + IF(V > thr) THEN | |
| 304 | + ! | |
| 305 | + de(1:4) = MATMUL(tsmall(1:4,1:4), ej1(indx(1:4),ib) - ei1(indx(1:4))) | |
| 306 | + CALL libtetrabz_polstat3(de,w2) | |
| 307 | + w1(ib,indx(1:4)) = w1(ib, indx(1:4)) & | |
| 308 | + & + V * MATMUL(w2(1:4), tsmall(1:4,1:4)) | |
| 309 | + ! | |
| 310 | + END IF | |
| 311 | + ! | |
| 312 | + ELSE IF((e(3) <= 0d0 .AND. 0d0 < e(4)) .OR. (e(3) < 0d0 .AND. 0d0 <= e(4))) THEN | |
| 313 | + ! | |
| 314 | + CALL libtetrabz_tsmall_c1(e,V,tsmall) | |
| 315 | + ! | |
| 316 | + IF(V > thr) THEN | |
| 317 | + ! | |
| 318 | + de(1:4) = MATMUL(tsmall(1:4,1:4), ej1(indx(1:4),ib) - ei1(indx(1:4))) | |
| 319 | + CALL libtetrabz_polstat3(de,w2) | |
| 320 | + w1(ib,indx(1:4)) = w1(ib, indx(1:4)) & | |
| 321 | + & + V * MATMUL(w2(1:4), tsmall(1:4,1:4)) | |
| 322 | + ! | |
| 323 | + END IF | |
| 324 | + ! | |
| 325 | + CALL libtetrabz_tsmall_c2(e,V,tsmall) | |
| 326 | + ! | |
| 327 | + IF(V > thr) THEN | |
| 328 | + ! | |
| 329 | + de(1:4) = MATMUL(tsmall(1:4,1:4), ej1(indx(1:4),ib) - ei1(indx(1:4))) | |
| 330 | + CALL libtetrabz_polstat3(de,w2) | |
| 331 | + w1(ib,indx(1:4)) = w1(ib, indx(1:4)) & | |
| 332 | + & + V * MATMUL(w2(1:4), tsmall(1:4,1:4)) | |
| 333 | + ! | |
| 334 | + END IF | |
| 335 | + ! | |
| 336 | + CALL libtetrabz_tsmall_c3(e,V,tsmall) | |
| 337 | + ! | |
| 338 | + IF(V > thr) THEN | |
| 339 | + ! | |
| 340 | + de(1:4) = MATMUL(tsmall(1:4,1:4), ej1(indx(1:4),ib) - ei1(indx(1:4))) | |
| 341 | + CALL libtetrabz_polstat3(de,w2) | |
| 342 | + w1(ib,indx(1:4)) = w1(ib, indx(1:4)) & | |
| 343 | + & + V * MATMUL(w2(1:4), tsmall(1:4,1:4)) | |
| 344 | + ! | |
| 345 | + END IF | |
| 346 | + ! | |
| 347 | + ELSE IF( e(4) <= 0d0 ) THEN | |
| 348 | + ! | |
| 349 | + de(1:4) = ej1(1:4,ib) - ei1(1:4) | |
| 350 | + CALL libtetrabz_polstat3(de,w2) | |
| 351 | + w1(ib,1:4) = w1(ib,1:4) + w2(1:4) | |
| 352 | + ! | |
| 353 | + END IF | |
| 354 | + ! | |
| 355 | + END DO ! ib = 1, nb | |
| 356 | + ! | |
| 357 | +END SUBROUTINE libtetrabz_polstat2 | |
| 358 | +! | |
| 359 | +! Tetarahedra method for delta(om - ep + e) | |
| 360 | +! | |
| 361 | +SUBROUTINE libtetrabz_polstat3(de,w1) | |
| 362 | + ! | |
| 363 | + USE libtetrabz_common, ONLY : libtetrabz_sort | |
| 364 | + IMPLICIT NONE | |
| 365 | + ! | |
| 366 | + REAL(8),INTENT(IN) :: de(4) | |
| 367 | + REAL(8),INTENT(INOUT) :: w1(4) | |
| 368 | + ! | |
| 369 | + INTEGER :: ii, indx(4) | |
| 370 | + REAL(8) :: e(4), ln(4), thr, thr2 | |
| 371 | + ! | |
| 372 | + e(1:4) = de(1:4) | |
| 373 | + CALL libtetrabz_sort(4,e,indx) | |
| 374 | + ! | |
| 375 | + thr = MAXVAL(e(1:4)) * 1d-3 | |
| 376 | + thr2 = 1d-8 | |
| 377 | + ! | |
| 378 | + DO ii = 1, 4 | |
| 379 | + IF(e(ii) < thr2) THEN | |
| 380 | + IF(ii == 3) THEN | |
| 381 | + STOP " Nesting ! " | |
| 382 | + END IF | |
| 383 | + ln(ii) = 0d0 | |
| 384 | + e(ii) = 0d0 | |
| 385 | + ELSE | |
| 386 | + ln(ii) = LOG(e(ii)) | |
| 387 | + END IF | |
| 388 | + END DO | |
| 389 | + ! | |
| 390 | + IF(ABS(e(4) - e(3)) < thr ) THEN | |
| 391 | + IF(ABS(e(4) - e(2)) < thr ) THEN | |
| 392 | + IF(ABS(e(4) - e(1)) < thr ) THEN | |
| 393 | + ! | |
| 394 | + ! e(4) = e(3) = e(2) = e(1) | |
| 395 | + ! | |
| 396 | + w1(indx(4)) = 0.25d0 / e(4) | |
| 397 | + w1(indx(3)) = w1(indx(4)) | |
| 398 | + w1(indx(2)) = w1(indx(4)) | |
| 399 | + w1(indx(1)) = w1(indx(4)) | |
| 400 | + ! | |
| 401 | + ELSE | |
| 402 | + ! | |
| 403 | + ! e(4) = e(3) = e(2) | |
| 404 | + ! | |
| 405 | + w1(indx(4)) = libtetrabz_polstat_1211(e(4),e(1),ln(4),ln(1)) | |
| 406 | + w1(indx(3)) = w1(indx(4)) | |
| 407 | + w1(indx(2)) = w1(indx(4)) | |
| 408 | + w1(indx(1)) = libtetrabz_polstat_1222(e(1),e(4),ln(1),ln(4)) | |
| 409 | + ! | |
| 410 | + IF(ANY(w1(1:4) < 0d0)) THEN | |
| 411 | + WRITE(*,'(100e15.5)') e(1:4) | |
| 412 | + WRITE(*,'(100e15.5)') w1(indx(1:4)) | |
| 413 | + STOP "weighting 4=3=2" | |
| 414 | + END IF | |
| 415 | + ! | |
| 416 | + END IF | |
| 417 | + ELSE IF(ABS(e(2) - e(1)) < thr) THEN | |
| 418 | + ! | |
| 419 | + ! e(4) = e(3), e(2) = e(1) | |
| 420 | + ! | |
| 421 | + w1(indx(4)) = libtetrabz_polstat_1221(e(4),e(2), ln(4),ln(2)) | |
| 422 | + w1(indx(3)) = w1(indx(4)) | |
| 423 | + w1(indx(2)) = libtetrabz_polstat_1221(e(2),e(4), ln(2),ln(4)) | |
| 424 | + w1(indx(1)) = w1(indx(2)) | |
| 425 | + ! | |
| 426 | + IF(ANY(w1(1:4) < 0d0)) THEN | |
| 427 | + WRITE(*,'(100e15.5)') e(1:4) | |
| 428 | + WRITE(*,'(100e15.5)') w1(indx(1:4)) | |
| 429 | + STOP "weighting 4=3 2=1" | |
| 430 | + END IF | |
| 431 | + ! | |
| 432 | + ELSE | |
| 433 | + ! | |
| 434 | + ! e(4) = e(3) | |
| 435 | + ! | |
| 436 | + w1(indx(4)) = libtetrabz_polstat_1231(e(4),e(1),e(2),ln(4),ln(1),ln(2)) | |
| 437 | + w1(indx(3)) = w1(indx(4)) | |
| 438 | + w1(indx(2)) = libtetrabz_polstat_1233(e(2),e(1),e(4),ln(2),ln(1),ln(4)) | |
| 439 | + w1(indx(1)) = libtetrabz_polstat_1233(e(1),e(2),e(4),ln(1),ln(2),ln(4)) | |
| 440 | + ! | |
| 441 | + IF(ANY(w1(1:4) < 0d0)) THEN | |
| 442 | + WRITE(*,'(100e15.5)') e(1:4) | |
| 443 | + WRITE(*,'(100e15.5)') w1(indx(1:4)) | |
| 444 | + STOP "weighting 4=3" | |
| 445 | + END IF | |
| 446 | + ! | |
| 447 | + END IF | |
| 448 | + ELSE IF(ABS(e(3) - e(2)) < thr) THEN | |
| 449 | + IF(ABS(e(3) - e(1)) < thr) THEN | |
| 450 | + ! | |
| 451 | + ! e(3) = e(2) = e(1) | |
| 452 | + ! | |
| 453 | + w1(indx(4)) = libtetrabz_polstat_1222(e(4),e(3), ln(4),ln(3)) | |
| 454 | + w1(indx(3)) = libtetrabz_polstat_1211(e(3),e(4), ln(3),ln(4)) | |
| 455 | + w1(indx(2)) = w1(indx(3)) | |
| 456 | + w1(indx(1)) = w1(indx(3)) | |
| 457 | + ! | |
| 458 | + IF(ANY(w1(1:4) < 0d0)) THEN | |
| 459 | + WRITE(*,'(100e15.5)') e(1:4) | |
| 460 | + WRITE(*,'(100e15.5)') w1(indx(1:4)) | |
| 461 | + STOP "weighting 3=2=1" | |
| 462 | + END IF | |
| 463 | + ! | |
| 464 | + ELSE | |
| 465 | + ! | |
| 466 | + ! e(3) = e(2) | |
| 467 | + ! | |
| 468 | + w1(indx(4)) = libtetrabz_polstat_1233(e(4),e(1),e(3),ln(4),ln(1),ln(3)) | |
| 469 | + w1(indx(3)) = libtetrabz_polstat_1231(e(3),e(1),e(4),ln(3),ln(1),ln(4)) | |
| 470 | + w1(indx(2)) = w1(indx(3)) | |
| 471 | + w1(indx(1)) = libtetrabz_polstat_1233(e(1),e(4),e(3),ln(1),ln(4),ln(3)) | |
| 472 | + ! | |
| 473 | + IF(ANY(w1(1:4) < 0d0)) THEN | |
| 474 | + WRITE(*,'(100e15.5)') e(1:4) | |
| 475 | + WRITE(*,'(100e15.5)') w1(indx(1:4)) | |
| 476 | + STOP "weighting 3=2" | |
| 477 | + END IF | |
| 478 | + ! | |
| 479 | + END IF | |
| 480 | + ELSE IF(ABS(e(2) - e(1)) < thr) THEN | |
| 481 | + ! | |
| 482 | + ! e(2) = e(1) | |
| 483 | + ! | |
| 484 | + w1(indx(4)) = libtetrabz_polstat_1233(e(4),e(3),e(2),ln(4),ln(3),ln(2)) | |
| 485 | + w1(indx(3)) = libtetrabz_polstat_1233(e(3),e(4),e(2),ln(3),ln(4),ln(2)) | |
| 486 | + w1(indx(2)) = libtetrabz_polstat_1231(e(2),e(3),e(4),ln(2),ln(3),ln(4)) | |
| 487 | + w1(indx(1)) = w1(indx(2)) | |
| 488 | + ! | |
| 489 | + IF(ANY(w1(1:4) < 0d0)) THEN | |
| 490 | + WRITE(*,'(100e15.5)') e(1:4) | |
| 491 | + WRITE(*,'(100e15.5)') w1(indx(1:4)) | |
| 492 | + STOP "weighting 2=1" | |
| 493 | + END IF | |
| 494 | + ! | |
| 495 | + ELSE | |
| 496 | + ! | |
| 497 | + ! Different each other. | |
| 498 | + ! | |
| 499 | + w1(indx(4)) = libtetrabz_polstat_1234(e(4),e(1),e(2),e(3),ln(4),ln(1),ln(2),ln(3)) | |
| 500 | + w1(indx(3)) = libtetrabz_polstat_1234(e(3),e(1),e(2),e(4),ln(3),ln(1),ln(2),ln(4)) | |
| 501 | + w1(indx(2)) = libtetrabz_polstat_1234(e(2),e(1),e(3),e(4),ln(2),ln(1),ln(3),ln(4)) | |
| 502 | + w1(indx(1)) = libtetrabz_polstat_1234(e(1),e(2),e(3),e(4),ln(1),ln(2),ln(3),ln(4)) | |
| 503 | + ! | |
| 504 | + IF(ANY(w1(1:4) < 0d0)) THEN | |
| 505 | + WRITE(*,'(100e15.5)') e(1:4) | |
| 506 | + WRITE(*,'(100e15.5)') w1(indx(1:4)) | |
| 507 | + STOP "weighting" | |
| 508 | + END IF | |
| 509 | + ! | |
| 510 | + END IF | |
| 511 | + ! | |
| 512 | +END SUBROUTINE libtetrabz_polstat3 | |
| 513 | +! | |
| 514 | +! Results of Integration (1-x-y-z)/(g0+(g1-g0)x+(g2-g0)y+(g3-g0)) | |
| 515 | +! for 0<x<1, 0<y<1-x, 0<z<1-x-y | |
| 516 | +! | |
| 517 | +! 1, Different each other | |
| 518 | +! | |
| 519 | +FUNCTION libtetrabz_polstat_1234(g1,g2,g3,g4,lng1,lng2,lng3,lng4) RESULT(w) | |
| 520 | + ! | |
| 521 | + IMPLICIT NONE | |
| 522 | + ! | |
| 523 | + REAL(8),INTENT(IN) :: g1,g2,g3,g4,lng1,lng2,lng3,lng4 | |
| 524 | + REAL(8) :: w | |
| 525 | + ! | |
| 526 | + REAL(8) :: w2, w3, w4 | |
| 527 | + ! | |
| 528 | + w2 = ((lng2 - lng1)/(g2 - g1)*g2 - 1d0)*g2/(g2 - g1) | |
| 529 | + w3 = ((lng3 - lng1)/(g3 - g1)*g3 - 1d0)*g3/(g3 - g1) | |
| 530 | + w4 = ((lng4 - lng1)/(g4 - g1)*g4 - 1d0)*g4/(g4 - g1) | |
| 531 | + w2 = ((w2 - w3)*g2)/(g2 - g3) | |
| 532 | + w4 = ((w4 - w3)*g4)/(g4 - g3) | |
| 533 | + w = (w4 - w2)/(g4 - g2) | |
| 534 | + ! | |
| 535 | +END FUNCTION libtetrabz_polstat_1234 | |
| 536 | +! | |
| 537 | +! 2, g4 = g1 | |
| 538 | +! | |
| 539 | +FUNCTION libtetrabz_polstat_1231(g1,g2,g3,lng1,lng2,lng3) RESULT(w) | |
| 540 | + ! | |
| 541 | + IMPLICIT NONE | |
| 542 | + ! | |
| 543 | + REAL(8),INTENT(IN) :: g1,g2,g3,lng1,lng2,lng3 | |
| 544 | + REAL(8) :: w | |
| 545 | + ! | |
| 546 | + REAL(8) :: w2, w3 | |
| 547 | + ! | |
| 548 | + w2 = ((lng2 - lng1)/(g2 - g1)*g2 - 1d0)*g2**2/(g2 - g1) - g1/( & | |
| 549 | + & 2d0) | |
| 550 | + w2 = w2/(g2 - g1) | |
| 551 | + w3 = ((lng3 - lng1)/(g3 - g1)*g3 - 1d0)*g3**2/(g3 - g1) - g1/( & | |
| 552 | + & 2d0) | |
| 553 | + w3 = w3/(g3 - g1) | |
| 554 | + w = (w3 - w2)/(g3 - g2) | |
| 555 | + ! | |
| 556 | +END FUNCTION libtetrabz_polstat_1231 | |
| 557 | +! | |
| 558 | +! 3, g4 = g3 | |
| 559 | +! | |
| 560 | +FUNCTION libtetrabz_polstat_1233(g1,g2,g3,lng1,lng2,lng3) RESULT(w) | |
| 561 | + ! | |
| 562 | + IMPLICIT NONE | |
| 563 | + ! | |
| 564 | + REAL(8),INTENT(IN) :: g1,g2,g3,lng1,lng2,lng3 | |
| 565 | + REAL(8) :: w | |
| 566 | + ! | |
| 567 | + REAL(8) :: w2, w3 | |
| 568 | + ! | |
| 569 | + w2 = (lng2 - lng1)/(g2 - g1)*g2 - 1d0 | |
| 570 | + w2 = (g2*w2)/(g2 - g1) | |
| 571 | + w3 = (lng3 - lng1)/(g3 - g1)*g3 - 1d0 | |
| 572 | + w3 = (g3*w3)/(g3 - g1) | |
| 573 | + w2 = (w3 - w2)/(g3 - g2) | |
| 574 | + w3 = (lng3 - lng1)/(g3 - g1)*g3 - 1d0 | |
| 575 | + w3 = 1d0 - (2d0*w3*g1)/(g3 - g1) | |
| 576 | + w3 = w3/(g3 - g1) | |
| 577 | + w = (g3*w3 - g2*w2)/(g3 - g2) | |
| 578 | + ! | |
| 579 | +END FUNCTION libtetrabz_polstat_1233 | |
| 580 | +! | |
| 581 | +! 4, g4 = g1 and g3 = g2 | |
| 582 | +! | |
| 583 | +FUNCTION libtetrabz_polstat_1221(g1,g2,lng1,lng2) RESULT(w) | |
| 584 | + ! | |
| 585 | + IMPLICIT NONE | |
| 586 | + ! | |
| 587 | + REAL(8),INTENT(IN) :: g1, g2, lng1, lng2 | |
| 588 | + REAL(8) :: w | |
| 589 | + ! | |
| 590 | + w = 1d0 - (lng2 - lng1)/(g2 - g1)*g1 | |
| 591 | + w = -1d0 + (2d0*g2*w)/(g2 - g1) | |
| 592 | + w = -1d0 + (3d0*g2*w)/(g2 - g1) | |
| 593 | + w = w/(2d0*(g2 - g1)) | |
| 594 | + ! | |
| 595 | +END FUNCTION libtetrabz_polstat_1221 | |
| 596 | +! | |
| 597 | +! 5, g4 = g3 = g2 | |
| 598 | +! | |
| 599 | +FUNCTION libtetrabz_polstat_1222(g1,g2,lng1,lng2) RESULT(w) | |
| 600 | + ! | |
| 601 | + IMPLICIT NONE | |
| 602 | + ! | |
| 603 | + REAL(8),INTENT(IN) :: g1, g2, lng1, lng2 | |
| 604 | + REAL(8) :: w | |
| 605 | + ! | |
| 606 | + w = (lng2 - lng1)/(g2 - g1)*g2 - 1d0 | |
| 607 | + w = (2d0*g1*w)/(g2 - g1) - 1d0 | |
| 608 | + w = (3d0*g1*w)/(g2 - g1) + 1d0 | |
| 609 | + w = w/(2d0*(g2 - g1)) | |
| 610 | + ! | |
| 611 | +END FUNCTION libtetrabz_polstat_1222 | |
| 612 | +! | |
| 613 | +! 6, g4 = g3 = g1 | |
| 614 | +! | |
| 615 | +FUNCTION libtetrabz_polstat_1211(g1,g2,lng1,lng2) RESULT(w) | |
| 616 | + ! | |
| 617 | + IMPLICIT NONE | |
| 618 | + ! | |
| 619 | + REAL(8),INTENT(IN) :: g1,g2,lng1,lng2 | |
| 620 | + REAL(8) :: w | |
| 621 | + ! | |
| 622 | + w = -1d0 + (lng2 - lng1)/(g2 - g1)*g2 | |
| 623 | + w = -1d0 + (2d0*g2*w)/(g2 - g1) | |
| 624 | + w = -1d0 + (3d0*g2*w)/(2d0*(g2 - g1)) | |
| 625 | + w = w/(3d0*(g2 - g1)) | |
| 626 | + ! | |
| 627 | +END FUNCTION libtetrabz_polstat_1211 | |
| 628 | +! | |
| 629 | +END MODULE libtetrabz_polstat_mod |
| @@ -7,17 +7,17 @@ contains | ||
| 7 | 7 | subroutine initialize(psi) |
| 8 | 8 | ! |
| 9 | 9 | use solver, only : nbnd |
| 10 | - use gvec, only : wfft | |
| 10 | + use gvec, only : g_wf | |
| 11 | 11 | ! |
| 12 | - complex(8),intent(out) :: psi(wfft%npw,nbnd) | |
| 12 | + complex(8),intent(out) :: psi(g_wf%npw,nbnd) | |
| 13 | 13 | ! |
| 14 | - real(8) :: rpsi(wfft%npw,nbnd), ipsi(wfft%npw,nbnd) | |
| 14 | + real(8) :: rpsi(g_wf%npw,nbnd), ipsi(g_wf%npw,nbnd) | |
| 15 | 15 | ! |
| 16 | 16 | call random_number(rpsi) |
| 17 | 17 | call random_number(ipsi) |
| 18 | 18 | ! |
| 19 | - psi(1:wfft%npw,1:nbnd) = cmplx(rpsi(1:wfft%npw,1:nbnd), & | |
| 20 | - & ipsi(1:wfft%npw,1:nbnd), 8) | |
| 19 | + psi(1:g_wf%npw,1:nbnd) = cmplx(rpsi(1:g_wf%npw,1:nbnd), & | |
| 20 | + & ipsi(1:g_wf%npw,1:nbnd), 8) | |
| 21 | 21 | ! |
| 22 | 22 | end subroutine initialize |
| 23 | 23 | ! |
| @@ -66,13 +66,13 @@ contains | ||
| 66 | 66 | ! |
| 67 | 67 | end subroutine diag_ovrp |
| 68 | 68 | ! |
| 69 | - subroutine lobpcg_main(linit,npw,nbnd,kvec,evec,eval) | |
| 69 | + subroutine lobpcg_main(linit,npw,kvec,evec,eval) | |
| 70 | 70 | ! |
| 71 | - use solver, only : electron_maxstep | |
| 71 | + use solver, only : electron_maxstep, nbnd | |
| 72 | 72 | use hamiltonian, only : h_psi |
| 73 | 73 | ! |
| 74 | 74 | logical,intent(in) :: linit |
| 75 | - integer,intent(in) :: npw, nbnd | |
| 75 | + integer,intent(in) :: npw | |
| 76 | 76 | real(8),intent(in) :: kvec(3) |
| 77 | 77 | real(8),intent(out) :: eval(nbnd) |
| 78 | 78 | complex(8),intent(out) :: evec(npw,nbnd) |
| @@ -1,10 +1,15 @@ | ||
| 1 | 1 | atm_spec.o : atm_spec.F90 |
| 2 | -diag_direct.o : diag_direct.F90 gvec.o | |
| 3 | -gvec.o : gvec.F90 atm_spec.o | |
| 4 | -hamiltonian.o : hamiltonian.F90 solver.o gvec.o | |
| 5 | -io_vloc.o : io_vloc.F90 gvec.o atm_spec.o | |
| 6 | -k_point.o : k_point.F90 | |
| 7 | -lobpcg.o : lobpcg.F90 hamiltonian.o solver.o | |
| 8 | -pwdft.o : pwdft.F90 io_vloc.o gvec.o stdin.o solver.o | |
| 2 | +constant.o : constant.F90 | |
| 3 | +diag_direct.o : diag_direct.F90 fftw_wrapper.o io_vloc.o gvec.o solver.o | |
| 4 | +fftw_wrapper.o : fftw_wrapper.F90 atm_spec.o gvec.o | |
| 5 | +gvec.o : gvec.F90 atm_spec.o constant.o | |
| 6 | +hamiltonian.o : hamiltonian.F90 fftw_wrapper.o solver.o gvec.o | |
| 7 | +hartree.o : hartree.F90 fftw_wrapper.o io_vloc.o atm_spec.o gvec.o constant.o | |
| 8 | +io_vloc.o : io_vloc.F90 gvec.o atm_spec.o constant.o | |
| 9 | +k_point.o : k_point.F90 solver.o | |
| 10 | +lobpcg.o : lobpcg.F90 hamiltonian.o gvec.o solver.o | |
| 11 |
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