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educational-pwdft/pwdft.git
12 months agoReport samle master
mitsuaki1987 [Sat, 29 Dec 2018 08:54:24 +0000 (17:54 +0900)]
Report samle

12 months agoAdd script to generate QE input from cif file
mitsuaki1987 [Thu, 27 Dec 2018 09:31:48 +0000 (18:31 +0900)]
Add script to generate QE input from cif file

12 months agoScript to find optimized lattice constant
Mitsuaki Kawamura [Fri, 21 Dec 2018 02:21:22 +0000 (11:21 +0900)]
Script to find optimized lattice constant

12 months agoAdd description for PS and source browser
Mitsuaki Kawamura [Thu, 20 Dec 2018 06:41:55 +0000 (15:41 +0900)]
Add description for PS and source browser

12 months agoMIT/X Consortium License
mitsuaki1987 [Thu, 20 Dec 2018 06:00:33 +0000 (15:00 +0900)]
MIT/X Consortium License

12 months agoComputing total energy
mitsuaki1987 [Thu, 20 Dec 2018 05:53:12 +0000 (14:53 +0900)]
Computing total energy

13 months agok point for Si does not need to be dense because it is semiconductor.
mitsuaki1987 [Fri, 14 Dec 2018 02:40:52 +0000 (11:40 +0900)]
k point for Si does not need to be dense because it is semiconductor.

13 months agoBroyden's method is unified to the description of slide
mitsuaki1987 [Thu, 13 Dec 2018 03:14:23 +0000 (12:14 +0900)]
Broyden's method is unified to the description of slide
FFTW is called with the modern interface

13 months agoBag Fix in multi species case.
Mitsuaki Kawamura [Mon, 10 Dec 2018 08:22:48 +0000 (17:22 +0900)]
Bag Fix in multi species case.

13 months agoBag fix: LOBPCG eval exceeded the array size in diag_ovlp
Mitsuaki Kawamura [Fri, 7 Dec 2018 09:43:57 +0000 (18:43 +0900)]
Bag fix: LOBPCG eval exceeded the array size in diag_ovlp
In the 2nd SCF, the previous WF was not used.

13 months agoDo not use in-place FFT.
Mitsuaki Kawamura [Fri, 7 Dec 2018 08:02:33 +0000 (17:02 +0900)]
Do not use in-place FFT.

13 months agoThis file should not be shared.
mitsuaki1987 [Fri, 7 Dec 2018 07:23:43 +0000 (16:23 +0900)]
This file should not be shared.

13 months agoAdd make.inc for Mac
6955371525 [Fri, 7 Dec 2018 02:56:01 +0000 (11:56 +0900)]
Add make.inc for Mac

13 months agoBackup
mitsuaki1987 [Fri, 7 Dec 2018 02:32:59 +0000 (11:32 +0900)]
Backup

13 months agoBackupp
Mitsuaki Kawamura [Thu, 6 Dec 2018 07:16:04 +0000 (16:16 +0900)]
Backupp

13 months agoBackup
Mitsuaki Kawamura [Thu, 29 Nov 2018 15:10:09 +0000 (00:10 +0900)]
Backup

14 months ago(WIP) LOBPCG
Mitsuaki Kawamura [Fri, 9 Nov 2018 05:09:55 +0000 (14:09 +0900)]
(WIP) LOBPCG

14 months agoInput from standard input is complete.
Mitsuaki Kawamura [Fri, 2 Nov 2018 16:20:38 +0000 (01:20 +0900)]
Input from standard input is complete.

14 months ago(WIP) Routine to read input file
6955371525 [Fri, 2 Nov 2018 09:45:01 +0000 (18:45 +0900)]
(WIP) Routine to read input file

14 months ago(WIP) Makefiles and sources
Mitsuaki Kawamura [Fri, 2 Nov 2018 04:02:18 +0000 (13:02 +0900)]
(WIP) Makefiles and sources
make.inc should be copied from make.inc.in

15 months agoIntial commit to add README.
Mitsuaki Kawamura [Fri, 19 Oct 2018 05:40:51 +0000 (14:40 +0900)]
Intial commit to add README.