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pwdft: Liste der Commits

Source code and sample for Educational-PWDFT

Rev. Zeit Autor
ab7f90a master 2018-12-29 17:54:24 mitsuaki1987

Report samle

222a7b3 2018-12-27 18:31:48 mitsuaki1987

Add script to generate QE input from cif file

20a8026 2018-12-21 11:21:22 Mitsuaki Kawamura

Script to find optimized lattice constant

fd593c6 2018-12-20 15:41:55 Mitsuaki Kawamura

Add description for PS and source browser

4b085a4 2018-12-20 15:00:33 mitsuaki1987

MIT/X Consortium License

969c826 2018-12-20 14:53:12 mitsuaki1987

Computing total energy

5a49c68 2018-12-14 11:40:52 mitsuaki1987

k point for Si does not need to be dense because it is semiconductor.

b5c6517 2018-12-13 12:14:23 mitsuaki1987

Broyden's method is unified to the description of slide
FFTW is called with the modern interface

a3f3a54 2018-12-10 17:22:48 Mitsuaki Kawamura

Bag Fix in multi species case.

bde8012 2018-12-07 18:43:57 Mitsuaki Kawamura

Bag fix: LOBPCG eval exceeded the array size in diag_ovlp
In the 2nd SCF, the previous WF was not used.

eec821b 2018-12-07 17:02:33 Mitsuaki Kawamura

Do not use in-place FFT.

ec5b14e 2018-12-07 16:23:43 mitsuaki1987

This file should not be shared.

a93f7af 2018-12-07 11:56:01 6955371525

Add make.inc for Mac

4b4c5d5 2018-12-07 11:32:59 mitsuaki1987


bdcdb35 2018-12-06 16:16:04 Mitsuaki Kawamura


279cbef 2018-11-30 00:10:09 Mitsuaki Kawamura


2e2d9c8 2018-11-09 14:09:55 Mitsuaki Kawamura


38e0fb0 2018-11-03 01:20:38 Mitsuaki Kawamura

Input from standard input is complete.

89e9a9a 2018-11-02 18:45:01 6955371525

(WIP) Routine to read input file

4e705e4 2018-11-02 13:02:18 Mitsuaki Kawamura

(WIP) Makefiles and sources
make.inc should be copied from make.inc.in

8f81a24 2018-10-19 14:40:51 Mitsuaki Kawamura

Intial commit to add README.

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