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pwdft: 儲存庫摘要

Source code and sample for Educational-PWDFT


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修訂. 時間 作者 訊息
ab7f90a 2018-12-29 17:54:24 mitsuaki1987 master 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 se...
b5c6517 2018-12-13 12:14:23 mitsuaki1987 Broyden's method is unified to the description of slide F...
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...

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名稱 修訂. 時間 作者 訊息
master ab7f90a 2018-12-29 17:54:24 mitsuaki1987 Report samle

README

PW-DFT

Sample DFT code for the lecture "Numerical Algebra for Materials Science"
based on the plane wave and pseudopotential.

Bulk-derived local pseudopotentials (BLPSs)
https://carter.princeton.edu/research/local-pseudopotentials/
https://github.com/PrincetonUniversity/BLPSLibrary
by Carter group are employed.

# Contents

* src/ : Source code directory
* sample/ : Sample input file
* doc/ : Input for Doxygen

# Compile

For GCC in Linux
$ cp make.inc.in make.in
$ make

For GCC in macos
$ cp make.inc.mac make.in
$ make

# Source browser

http://mitsuaki1987.github.io/pwdft/index.html
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