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pwdft: Commit

Source code and sample for Educational-PWDFT


Commit MetaInfo

Revisiona3f3a54060110d415d8066b4bbaec85012b7e624 (tree)
Zeit2018-12-10 17:22:48
AutorMitsuaki Kawamura <kawamitsuaki@gmai...>
CommiterMitsuaki Kawamura

Log Message

Bag Fix in multi species case.

Ändern Zusammenfassung

Diff

--- a/sample/.gitignore
+++ b/sample/.gitignore
@@ -1,2 +1,4 @@
11 vks.xsf
22 band.dat
3+vf.frmsf
4+dos.dat
--- a/sample/Al/bands.in
+++ b/sample/Al/band.in
@@ -2,7 +2,7 @@
22 calculation = 'bands'
33 /
44 &SYSTEM
5-nbnd = 10
5+ nbnd = 10
66 nat = 1
77 ntyp = 1
88 ecutwfc = 30.000000
@@ -19,6 +19,9 @@ ATOMIC_SPECIES
1919 ATOMIC_POSITIONS
2020 Al 0.000000 0.000000 0.000000
2121 K_POINTS
22-2
23-0.0 0.0 0.0
24-0.5 0.0 0.0
22+5
23+0.000 0.000 0.000
24+0.500 0.000 0.000
25+0.625 0.375 0.000
26+0.500 0.500 0.000
27+0.000 0.000 0.000
--- /dev/null
+++ b/sample/AlP/al.lda.lps
@@ -0,0 +1,1608 @@
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--- /dev/null
+++ b/sample/AlP/band.in
@@ -0,0 +1,31 @@
1+&CONTROL
2+ calculation = 'bands'
3+/
4+&SYSTEM
5+ nat = 2
6+ ntyp = 2
7+ ecutwfc = 30.000000
8+ecutrho = 120.000000
9+nbnd = 10
10+/
11+&ELECTRONS
12+ mixing_beta = 0.3
13+ conv_thr = 2.000000e-10
14+/
15+CELL_PARAMETERS
16+ 0.000000 2.725500 2.725500
17+ 2.725500 0.000000 2.725500
18+ 2.725500 2.725500 0.000000
19+ATOMIC_SPECIES
20+Al al.lda.lps
21+P p.lda.lps
22+ATOMIC_POSITIONS
23+ Al 0.000000 1.000000 0.000000
24+ P -0.250000 0.750000 0.750000
25+K_POINTS
26+5
27+0.000 0.000 0.000
28+0.500 0.000 0.000
29+0.625 0.375 0.000
30+0.500 0.500 0.000
31+0.000 0.000 0.000
--- /dev/null
+++ b/sample/AlP/p.lda.lps
@@ -0,0 +1,508 @@
1+P local pseudopotential. Coulomb tail starts at 3.5, vg0 at 23.6, q_cutoff at 6.31
2+15.00000 5.00000 20070909 zatom, zion, pspd
3+8 2 0 0 501 0 pspcode,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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--- /dev/null
+++ b/sample/AlP/scf.in
@@ -0,0 +1,25 @@
1+&CONTROL
2+ calculation = 'scf'
3+/
4+&SYSTEM
5+ nat = 2
6+ ntyp = 2
7+ ecutwfc = 30.000000
8+ ecutrho = 120.000000
9+/
10+&ELECTRONS
11+ mixing_beta = 0.3
12+ conv_thr = 2.000000e-10
13+/
14+CELL_PARAMETERS
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17+ 2.725500 2.725500 0.000000
18+ATOMIC_SPECIES
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20+P p.lda.lps
21+ATOMIC_POSITIONS
22+ Al 0.000000 1.000000 0.000000
23+ P -0.250000 0.750000 0.750000
24+K_POINTS
25+ 6 6 6
--- /dev/null
+++ b/sample/GaAs/as.lda.lps
@@ -0,0 +1,508 @@
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--- /dev/null
+++ b/sample/GaAs/band.in
@@ -0,0 +1,31 @@
1+&CONTROL
2+ calculation = 'bands'
3+/
4+&SYSTEM
5+ nat = 2
6+ ntyp = 2
7+ ecutwfc = 30.000000
8+ ecutrho = 120.000000
9+/
10+&ELECTRONS
11+ mixing_beta = 0.3
12+ conv_thr = 2.000000e-10
13+/
14+CELL_PARAMETERS
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16+ 2.826850 0.000000 2.826850
17+ 2.826850 2.826850 0.000000
18+ATOMIC_SPECIES
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20+ Ga ga.lda.lps
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25+5
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31+
--- /dev/null
+++ b/sample/GaAs/ga.lda.lps
@@ -0,0 +1,808 @@
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--- /dev/null
+++ b/sample/GaAs/scf.in
@@ -0,0 +1,25 @@
1+&CONTROL
2+ calculation = 'scf'
3+/
4+&SYSTEM
5+ nat = 2
6+ ntyp = 2
7+ ecutwfc = 30.000000
8+ ecutrho = 120.000000
9+/
10+&ELECTRONS
11+ mixing_beta = 0.3
12+ conv_thr = 2.000000e-10
13+/
14+CELL_PARAMETERS
15+ 0.000000 2.826850 2.826850
16+ 2.826850 0.000000 2.826850
17+ 2.826850 2.826850 0.000000
18+ATOMIC_SPECIES
19+ As as.lda.lps
20+ Ga ga.lda.lps
21+ATOMIC_POSITIONS
22+ Ga 0.00 0.00 0.00
23+ As 0.25 0.25 0.25
24+K_POINTS
25+ 4 4 4
--- /dev/null
+++ b/sample/Mg/band.in
@@ -0,0 +1,31 @@
1+&CONTROL
2+ calculation = 'bands'
3+/
4+&SYSTEM
5+ nat = 2
6+ ntyp = 1
7+ ecutwfc = 30.000000
8+ecutrho = 120.000000
9+ nbnd = 10
10+/
11+&ELECTRONS
12+/
13+CELL_PARAMETERS
14+ 3.185457285 0.000000000 -0.000000000
15+ -1.592728642 2.758686932 -0.000000000
16+ 0.000000000 -0.000000000 5.169753097
17+ATOMIC_SPECIES
18+ Mg mg.lda.lps
19+ATOMIC_POSITIONS
20+ Mg 0.333333 0.666667 0.250000
21+ Mg 0.666667 0.333333 0.750000
22+K_POINTS
23+8
24+0.000000 0.000000 0.000000
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28+0.000000 0.000000 0.500000
29+0.500000 0.000000 0.500000
30+0.333333 0.333333 0.500000
31+0.000000 0.000000 0.500000
--- /dev/null
+++ b/sample/Mg/mg.lda.lps
@@ -0,0 +1,1608 @@
1+mg_locpsp | realspace | Coulombic Tail= 8.5 | Vg=25.3 | TC=6.14 | Nov-04-2007 |LDA Perdew-Zunger
2+ 12.0000000000000 2.00000000000000 20070909 zatom, zion, pspd
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--- /dev/null
+++ b/sample/Mg/scf.in
@@ -0,0 +1,25 @@
1+&CONTROL
2+ calculation = 'scf'
3+/
4+&SYSTEM
5+ nat = 2
6+ ntyp = 1
7+ ecutwfc = 30.000000
8+ecutrho = 120.000000
9+nbnd = 8
10+/
11+&ELECTRONS
12+ mixing_beta = 0.3
13+ conv_thr = 1.000000e-4
14+/
15+CELL_PARAMETERS
16+ 3.185457285 0.000000000 -0.000000000
17+ -1.592728642 2.758686932 -0.000000000
18+ 0.000000000 -0.000000000 5.169753097
19+ATOMIC_SPECIES
20+ Mg mg.lda.lps
21+ATOMIC_POSITIONS
22+ Mg 0.333333 0.666667 0.250000
23+ Mg 0.666667 0.333333 0.750000
24+K_POINTS
25+ 9 9 6
--- a/sample/MgB2/scf.in
+++ /dev/null
@@ -1,23 +0,0 @@
1-&CONTROL
2- calculation = 'scf'
3-/
4-&SYSTEM
5- nat = 3
6- ntyp = 2
7-ecutwfc = 25.000000
8-ecutrho = 100.0
9-nbnd = 10
10-/
11-CELL_PARAMETERS
12- 3.085000 0.000000 0.000000
13- -1.542500 2.671688 0.000000
14- 0.000000 0.000000 3.523000
15-ATOMIC_SPECIES
16- Mg Mg.rel-pbe-n-rrkjus_psl.0.3.0.UPF
17- B B.rel-pbe-n-rrkjus_psl.0.1.UPF
18-ATOMIC_POSITIONS
19- Mg 0.000000 0.000000 0.000000
20- B 0.666667 0.333333 0.500000
21- B 0.333333 0.666667 0.500000
22-K_POINTS
23- 14 14 10
--- /dev/null
+++ b/sample/Si/band.in
@@ -0,0 +1,31 @@
1+&control
2+ calculation = 'bands'
3+/
4+&system
5+ nat = 2,
6+ ntyp = 1,
7+ ecutwfc = 30.0
8+ecutrho = 120.0,
9+nbnd = 10
10+/
11+&electrons
12+ mixing_beta = 0.3
13+conv_thr = 1.000000e-5
14+electron_maxstep = 100
15+/
16+CELL_PARAMETERS
17+ 0.000000 2.733624 2.733624
18+ 2.733624 0.000000 2.733624
19+ 2.733624 2.733624 0.000000
20+ATOMIC_SPECIES
21+ Si si.lda.lps
22+ATOMIC_POSITIONS
23+ Si 0.00 0.00 0.00
24+ Si 0.25 0.25 0.25
25+K_POINTS
26+5
27+0.000 0.000 0.000
28+0.500 0.000 0.000
29+0.625 0.375 0.000
30+0.500 0.500 0.000
31+0.000 0.000 0.000
--- /dev/null
+++ b/sample/Si/scf.in
@@ -0,0 +1,25 @@
1+&control
2+ calculation = 'scf'
3+/
4+&system
5+ nat = 2,
6+ ntyp = 1,
7+ ecutwfc = 30.0
8+ ecutrho = 120.0,
9+/
10+&electrons
11+ mixing_beta = 0.3
12+conv_thr = 1.000000e-5
13+electron_maxstep = 100
14+/
15+CELL_PARAMETERS
16+ 0.000000 2.733624 2.733624
17+ 2.733624 0.000000 2.733624
18+ 2.733624 2.733624 0.000000
19+ATOMIC_SPECIES
20+ Si si.lda.lps
21+ATOMIC_POSITIONS
22+ Si 0.00 0.00 0.00
23+ Si 0.25 0.25 0.25
24+K_POINTS automatic
25+ 8 8 8 0 0 0
--- /dev/null
+++ b/sample/Si/si.lda.lps
@@ -0,0 +1,1608 @@
1+Silicon BLPS | coulombic tail starts at 10.5 bohr | Vg=24.55 | TC=6.14
2+14.0000000000000 4.00000000000000 20070909 zatom, zion, pspd
3+ 8 2 0 0 1601 0 pspcode,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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--- a/src/Makefile
+++ b/src/Makefile
@@ -26,7 +26,7 @@ all:tetra pwdft.x
2626 .F90.o:
2727 $(FC) $(FFLAGS) -I./libtetrabz/ -c $<
2828
29-pwdft.x:$(OBJS) tetra
29+pwdft.x:$(OBJS) libtetrabz/libtetrabz.a
3030 $(FC) $(OBJS) $(FFLAGS) $(LDFLAGS) -L./libtetrabz/ -ltetrabz -o $@
3131
3232 tetra:
--- a/src/griddata.F90
+++ b/src/griddata.F90
@@ -93,6 +93,7 @@ contains
9393 end do
9494 end do
9595 !
96+ write(*,*) " Output ", trim(filename)
9697 open(fo, file = trim(filename))
9798 !
9899 write(fo,'(a)') "CRYSTAL"
--- a/src/k_point.F90
+++ b/src/k_point.F90
@@ -34,5 +34,51 @@ contains
3434 end do
3535 !
3636 end subroutine ksum_rho
37+ !>
38+ !! DOS
39+ !!
40+ subroutine ksum_dos()
41+ !
42+ use constant, only : htr2ev
43+ use atm_spec, only : bvec
44+ use kohn_sham, only : nbnd, ef, eval
45+ use libtetrabz, only : libtetrabz_dos, libtetrabz_intdos
46+ !
47+ integer,parameter :: ne = 500
48+ integer :: ie, fo = 20
49+ real(8) :: e0(ne), dos(ne), intdos(ne), wght(ne,nbnd,nk), &
50+ & emax, emin, de
51+ !
52+ emax = maxval(eval(1:nbnd,1:nk))
53+ emin = minval(eval(1:nbnd,1:nk))
54+ de = (emax - emin) / dble(ne)
55+ do ie = 1, ne
56+ e0(ie) = emin + de * (ie -1)
57+ end do
58+ !
59+ call libtetrabz_dos(2,bvec,nbnd,kgrd,eval,kgrd,wght,ne,e0)
60+ !
61+ do ie = 1, ne
62+ dos(ie) = sum(wght(ie,1:nbnd,1:nk))
63+ end do
64+ !
65+ call libtetrabz_intdos(2,bvec,nbnd,kgrd,eval,kgrd,wght,ne,e0)
66+ !
67+ do ie = 1, ne
68+ intdos(ie) = sum(wght(ie,1:nbnd,1:nk))
69+ end do
70+ !
71+ write(*,*) " Output dos.dat"
72+ open(fo, file = "dos.dat")
73+ !
74+ write(fo,*) "# Energy[eV] DOS[eV^-1] IntDOS"
75+ !
76+ do ie = 1, ne
77+ write(fo,*) (e0(ie)-ef)*htr2eV, dos(ie)*2.0d0/htr2ev, intdos(ie)*2.0d0
78+ end do
79+ !
80+ close(fo)
81+ !
82+ end subroutine ksum_dos
3783 !
3884 end module k_point
--- a/src/lobpcg.F90
+++ b/src/lobpcg.F90
@@ -4,33 +4,6 @@ module lobpcg
44 !
55 contains
66 !
7- subroutine initialize(psi)
8- !
9- use kohn_sham, only : nbnd
10- use gvec, only : g_wf
11- !
12- complex(8),intent(out) :: psi(g_wf%npw,nbnd)
13- !
14- integer :: ibnd, nseed
15- integer :: seed(256)
16- real(8) :: rpsi(g_wf%npw,nbnd), ipsi(g_wf%npw,nbnd), norm
17- !
18- call random_seed(size=nseed)
19- seed(1:nseed)=2
20- call random_seed(put=seed)
21- call random_number(rpsi)
22- call random_number(ipsi)
23- !
24- psi(1:g_wf%npw,1:nbnd) = cmplx(rpsi(1:g_wf%npw,1:nbnd), &
25- & ipsi(1:g_wf%npw,1:nbnd), 8)
26- !
27- do ibnd = 1, nbnd
28- norm = sqrt(dble(dot_product(psi(1:g_wf%npw,ibnd), psi(1:g_wf%npw,ibnd))))
29- psi(1:g_wf%npw,ibnd) = psi(1:g_wf%npw,ibnd) / norm
30- end do
31- !
32- end subroutine initialize
33- !
347 subroutine diag_ovrp(nsub,hsub,ovlp,esub)
358 !
369 integer,intent(in) :: nsub
@@ -76,18 +49,17 @@ contains
7649 !
7750 end subroutine diag_ovrp
7851 !
79- subroutine lobpcg_main(linit,npw,kvec,evec,eval,istep)
52+ subroutine lobpcg_main(npw,kvec,evec,eval,istep)
8053 !
8154 use kohn_sham, only : nbnd, calculation
8255 use hamiltonian, only : h_psi
8356 use atm_spec, only : bvec
8457 use gvec, only : g_wf
8558 !
86- logical,intent(in) :: linit
8759 integer,intent(in) :: npw
8860 real(8),intent(in) :: kvec(3)
8961 real(8),intent(out) :: eval(nbnd)
90- complex(8),intent(out) :: evec(npw,nbnd)
62+ complex(8),intent(inout) :: evec(npw,nbnd)
9163 integer,intent(out) :: istep
9264 !
9365 integer :: ii, ibnd, nsub, ipw, cg_maxstep = 100
@@ -106,7 +78,6 @@ contains
10678 wxp( 1:npw,1:nbnd,1:3) = 0.0d0
10779 hwxp(1:npw,1:nbnd,1:3) = 0.0d0
10880 !
109- if(linit) call initialize(evec(1:npw,1:nbnd))
11081 wxp(1:npw,1:nbnd,2) = evec(1:npw,1:nbnd)
11182 !
11283 call h_psi(kvec,wxp(1:npw,1:nbnd,2), hwxp(1:npw,1:nbnd,2))
--- a/src/make.depend
+++ b/src/make.depend
@@ -5,10 +5,10 @@ fftw_wrapper.o : fftw_wrapper.F90 atm_spec.o gvec.o
55 griddata.o : griddata.F90 gvec.o atm_spec.o constant.o
66 gvec.o : gvec.F90 atm_spec.o constant.o
77 hamiltonian.o : hamiltonian.F90 atm_spec.o rho_v.o fftw_wrapper.o kohn_sham.o gvec.o
8-k_point.o : k_point.F90 gvec.o rho_v.o fftw_wrapper.o kohn_sham.o atm_spec.o
8+k_point.o : k_point.F90 constant.o gvec.o rho_v.o fftw_wrapper.o kohn_sham.o atm_spec.o
99 kohn_sham.o : kohn_sham.F90
10-lobpcg.o : lobpcg.F90 atm_spec.o hamiltonian.o gvec.o kohn_sham.o
11-plot.o : plot.F90 k_point.o constant.o kohn_sham.o
10+lobpcg.o : lobpcg.F90 gvec.o atm_spec.o hamiltonian.o kohn_sham.o
11+plot.o : plot.F90 gvec.o atm_spec.o kohn_sham.o k_point.o constant.o
1212 pp.o : pp.F90 kohn_sham.o atm_spec.o
1313 pwdft.o : pwdft.F90 plot.o griddata.o fftw_wrapper.o scf.o pp.o k_point.o rho_v.o gvec.o constant.o stdin.o kohn_sham.o
1414 rho_v.o : rho_v.F90 fftw_wrapper.o constant.o atm_spec.o gvec.o
--- a/src/plot.F90
+++ b/src/plot.F90
@@ -3,16 +3,19 @@ module plot
33 implicit none
44 !
55 contains
6- !
6+ !>
7+ !! Output band dispersion
8+ !!
79 subroutine band_plot()
810 !
911 use constant, only : htr2ev
1012 use k_point, only : kvec, nk
11- use kohn_sham, only : nbnd, eval
13+ use kohn_sham, only : nbnd, eval, ef
1214 !
1315 integer :: fo = 20, ibnd, ik
1416 real(8) :: xk(nk), dkvec(3), dxk
1517 !
18+ write(*,*) " Output band.dat"
1619 open(fo, file="band.dat")
1720 !
1821 xk(1) = 0.0d0
@@ -25,7 +28,7 @@ contains
2528 write(fo,*) "# k energy[eV]"
2629 do ibnd = 1, nbnd
2730 do ik = 1, nk
28- write(fo,*) xk(ik), eval(ibnd, ik)*htr2ev
31+ write(fo,*) xk(ik), (eval(ibnd, ik)-ef)*htr2ev
2932 end do
3033 write(fo,*) ""
3134 end do
@@ -33,8 +36,54 @@ contains
3336 close(fo)
3437 !
3538 end subroutine band_plot
36- !
39+ !>
40+ !! Output FermiSurfer file
41+ !!
3742 subroutine fermi_plot()
43+ !
44+ use atm_spec, only : bvec
45+ use k_point, only : kgrd, nk, kvec
46+ use kohn_sham, only : eval, nbnd, evec, ef
47+ use gvec, only : g_wf
48+ use constant, only : htr2ev
49+ !
50+ integer :: ik, ibnd, fo = 20, ii, ipw
51+ real(8) :: kgv(g_wf%npw,3), avf(nbnd,nk), vf(3)
52+ !
53+ do ik = 1, nk
54+ do ipw = 1, g_wf%npw
55+ kgv(ipw,1:3) = kvec(1:3,ik) + matmul(bvec(1:3,1:3), dble(g_wf%mill(1:3,g_wf%map(ipw))))
56+ end do
57+ do ibnd = 1, nbnd
58+ do ii = 1, 3
59+ vf(ii) = dble(sum(conjg(evec(1:g_wf%npw,ibnd,ik)) &
60+ & * evec(1:g_wf%npw,ibnd,ik) &
61+ & * kgv(1:g_wf%npw,ii ) ))
62+ end do
63+ avf(ibnd,ik) = sqrt(dot_product(vf(1:3),vf(1:3)))
64+ end do
65+ end do
66+ !
67+ write(*,*) " Output vf.frmsf"
68+ open(fo, file = "vf.frmsf")
69+ write(fo,*) kgrd(3), kgrd(2), kgrd(1)
70+ write(fo,*) 1
71+ write(fo,*) nbnd
72+ write(fo,*) real(bvec(1:3,3))
73+ write(fo,*) real(bvec(1:3,2))
74+ write(fo,*) real(bvec(1:3,1))
75+ do ibnd = 1, nbnd
76+ do ik = 1, nk
77+ write(fo,*) real((eval(ibnd,ik) - ef)*htr2ev)
78+ end do
79+ end do
80+ do ibnd = 1, nbnd
81+ do ik = 1, nk
82+ write(fo,*) real(avf(ibnd,ik))
83+ end do
84+ end do
85+ close(fo)
86+ !
3887 end subroutine fermi_plot
3988 !
4089 end module plot
--- a/src/pwdft.F90
+++ b/src/pwdft.F90
@@ -12,7 +12,7 @@ program pwdft
1212 use constant, only : htr2ev
1313 use gvec, only : g_rh, g_wf
1414 use rho_v, only : Vks, init_rho_v
15- use k_point, only : nk
15+ use k_point, only : nk, ksum_dos
1616 use pp, only : read_pp
1717 use scf, only : scf_loop, kohn_sham_eq
1818 use fftw_wrapper, only : init_fft
@@ -63,8 +63,8 @@ program pwdft
6363 !
6464 end if
6565 !
66- eval(1:nbnd,1:nk) = eval(1:nbnd,1:nk) - ef
6766 if(calculation == "scf" .or. calculation=="nscf") then
67+ call ksum_dos()
6868 call fermi_plot()
6969 else
7070 call band_plot()
--- a/src/rho_v.F90
+++ b/src/rho_v.F90
@@ -46,6 +46,8 @@ contains
4646 !
4747 do jtyp = 1, ntyp
4848 !
49+ ! Structure factor
50+ !
4951 nat2 = 0
5052 do iat = 1, nat
5153 if(atm(iat)%ityp == jtyp) then
@@ -54,12 +56,11 @@ contains
5456 end if
5557 end do
5658 !
57- ! Structure factor
58- !
5959 do ipw = 1, g_rh%nr
60- prod(1:nat2) = 2.0d0 * pi * matmul(dble(g_rh%mill(1:3,ipw)),pos2(1:3,1:nat2))
61- strfac(ipw) = sum(exp(cmplx(0.0d0, prod(1:nat), 8))) / Vcell
60+ prod(1:nat2) = matmul(dble(g_rh%mill(1:3,ipw)),pos2(1:3,1:nat2))
61+ strfac(ipw) = sum(exp(cmplx(0.0d0, - 2.0d0 * pi * prod(1:nat2), 8)))
6262 end do
63+ strfac(1:g_rh%nr) = strfac(1:g_rh%nr) / Vcell
6364 !
6465 ! Form factor
6566 !
--- a/src/scf.F90
+++ b/src/scf.F90
@@ -100,10 +100,13 @@ contains
100100 end do
101101 else
102102 avestep = 0
103+ if(linit) call initialize_wf(evec(1:g_wf%npw,1:nbnd,1))
103104 do ik = 1, nk
104- call lobpcg_main(linit, g_wf%npw, kvec(1:3,ik),&
105+ call lobpcg_main(g_wf%npw, kvec(1:3,ik),&
105106 & evec(1:g_wf%npw,1:nbnd,ik),eval(1:nbnd,ik), istep)
106107 avestep = avestep + istep
108+ if(linit .and. ik /= nk) evec(1:g_wf%npw,1:nbnd,ik+1) &
109+ & = evec(1:g_wf%npw,1:nbnd,ik)
107110 end do
108111 write(*,*) " Average LOBPCG steps : ", avestep / nk
109112 end if
@@ -123,5 +126,34 @@ contains
123126 end if
124127 !
125128 end subroutine kohn_sham_eq
129+ !>
130+ !! Initialize wave function with random number
131+ !!
132+ subroutine initialize_wf(psi)
133+ !
134+ use kohn_sham, only : nbnd
135+ use gvec, only : g_wf
136+ !
137+ complex(8),intent(out) :: psi(g_wf%npw,nbnd)
138+ !
139+ integer :: ibnd, nseed
140+ integer :: seed(256)
141+ real(8) :: rpsi(g_wf%npw,nbnd), ipsi(g_wf%npw,nbnd), norm
142+ !
143+ call random_seed(size=nseed)
144+ seed(1:nseed)=2
145+ call random_seed(put=seed)
146+ call random_number(rpsi)
147+ call random_number(ipsi)
148+ !
149+ psi(1:g_wf%npw,1:nbnd) = cmplx(rpsi(1:g_wf%npw,1:nbnd), &
150+ & ipsi(1:g_wf%npw,1:nbnd), 8)
151+ !
152+ do ibnd = 1, nbnd
153+ norm = sqrt(dble(dot_product(psi(1:g_wf%npw,ibnd), psi(1:g_wf%npw,ibnd))))
154+ psi(1:g_wf%npw,ibnd) = psi(1:g_wf%npw,ibnd) / norm
155+ end do
156+ !
157+ end subroutine initialize_wf
126158 !
127159 end module scf
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