Added higher precision MCHF calculation of He 1S ground state.
branch master commit 2c7d6e909efc52a5b616bb4cffda576e7d6f34d6 Author: Krishna MyneniDate: Wed Feb 17 21:07:02 2021 -0600 new file: examples/Mchf/He.ex
Fix problems with script examples/Mchf/Ca.ex for Ca- 2P calculation.
branch master commit fa8172b7378b0286e0ddd3a99764375c3ad3aa1b Author: Krishna MyneniDate: Wed Feb 17 16:24:00 2021 -0600 modified: examples/Mchf/Ca.ex
Remove wfn.inp at beginning of script.
branch master commit 84a8fd3b877efa0ad5dbe68f6537bb1a93f6cf90 Author: Krishna MyneniDate: Mon Feb 15 08:40:11 2021 -0600 modified: examples/CAS_book/BREIT_CI_1.ex
Renamed new example file to Hminus.ex and made minor comment revs.
branch master commit 9e1a3321923d0712707051a43ee4aa36dc93f984 Author: Krishna MyneniDate: Sun Feb 14 17:57:24 2021 -0600 renamed: examples/Mchf/MCHF_Hminus.ex -> examples/Mchf/Hminus.ex
Added script to perform an MCHF calculation for the negative hydrogen ion.
branch master commit b48084cc8497dfb3be7c416aee09e688fcc4d7a3 Author: Krishna MyneniDate: Sun Feb 14 11:31:51 2021 -0600 new file: examples/Mchf/MCHF_Hminus.ex
Merge remote-tracking branch 'upstream/master'
commit 0acad9baf752ffde3ef076f7703469969596ad4c Merge: b50c633 67175fb Author: Krishna MyneniDate: Sun Aug 26 11:06:31 2018 -0500
Fix syntax error in GENCL.f, l. 1600.
branch master commit 67175fb5c8c1a1b14530dbfc31aef14b27418628 Author: Krishna MyneniDate: Sun Aug 26 10:59:34 2018 -0500
Merge remote-tracking branch 'upstream/master'
commit b50c6336715727c6ac5ba80df0e1b8b681885973 Merge: 37e31fd a73b38f Author: Krishna MyneniDate: Tue May 1 07:20:41 2018 -0500
Fix static storage for array PP() in GENCL.f
branch master commit a73b38fdd63bef0aaf7bd039412e59d0d67cfb9c Author: Krishna MyneniDate: Tue May 1 07:18:29 2018 -0500
Merge remote-tracking branch 'upstream/master'
commit 37e31fd82501084b3669e4c85cd868a477a9f996 Merge: f5c2761 0d8a072 Author: Krishna MyneniDate: Sun Apr 29 07:07:32 2018 -0500
Fixed variable initialization and static storage problem in GENCL.f.
branch master commit 0d8a0721a2e66326fb8a21ef42591f2a3b31dc4a Author: Krishna MyneniDate: Sun Apr 29 07:02:30 2018 -0500
Merge remote-tracking branch 'upstream/master'
commit f5c276197810fc22be934050db80411157d446c7 Merge: ed8a554 d7f25e3 Author: Krishna MyneniDate: Fri Apr 20 07:11:49 2018 -0500
Updated src/NJGRAF.f to make variable NB in SUBROUTINE DIAGRM static.
branch master commit d7f25e3c4af8621bfc1c836c610072db5a0f2cc7 Author: Krishna MyneniDate: Thu Apr 19 17:12:59 2018 -0500
Merge remote-tracking branch 'upstream/master'
commit ed8a5548c78a07cdf1855a00f583e40ad56cb106 Merge: 326ff40 8d2662d Author: Krishna MyneniDate: Mon Apr 9 07:23:58 2018 -0500
Increased array dimensions (NCD,IDIM,NCDIM) in all files.
branch master commit 8d2662d6820133b98f2e97f61ef716adc4f3888a Author: Krishna MyneniDate: Sun Apr 8 20:02:45 2018 -0500
Merge remote-tracking branch 'upstream/master'
commit 326ff40a7bdfa2b769bf370da5532c5812815983 Merge: ef4ae6f 2756e2b Author: Krishna MyneniDate: Sat Feb 10 08:07:38 2018 -0600
Added examples/CAS_book/GENCL1.ex
branch master commit 2756e2b76023a0d4ef6a40c95e5318ebe46a3deb Author: Krishna MyneniDate: Fri Feb 9 10:45:59 2018 -0600
Updated src/Makefile to build AUTO
edited AUTO.f to remove tab characters causing warnings in gfortran and fix some spelling errors in comments.
branch master commit b31ce9e69f184c7902167aca9742c51263f06d41 Author: Krishna MyneniDate: Thu Feb 8 07:03:41 2018 -0600
Merge remote-tracking branch 'upstream/master'
commit ef4ae6ff83632db5fee5a59484eccddf41f0af45 Merge: d678c25 6c47836 Author: Krishna MyneniDate: Tue Feb 6 04:44:36 2018 -0600
Updated src/MCHF.f and src/CMCHF.f to fix problem with uninitialized variable ED1
branch master commit 6c478365076354d65d94b4409a91039eda9b5d23 Author: Krishna MyneniDate: Tue Feb 6 04:38:19 2018 -0600
Fixed bug in use of a COMMON block in BREIT.f, subroutine OUTLSJ
branch master commit 07fe5bf8257f80cc920e878edfaf166391d0aac7 Author: Krishna MyneniDate: Mon Jan 29 07:14:18 2018 -0600
Merge remote-tracking branch 'upstream/master'
commit d678c25e0362e8ec4d5270225cd3847d0c8ac3c4 Merge: d4b0b07 785de63 Author: Krishna MyneniDate: Fri Jan 26 07:19:03 2018 -0600
Wrote make_atsp to build ATSP executables and move them to bin subdirectory
branch master commit 785de63908a07d1ca60399025d5af9d25c827523 Author: Krishna MyneniDate: Fri Jan 26 06:49:42 2018 -0600
Merge remote-tracking branch 'upstream/master'
commit d4b0b07a8a5666f4b4118de75d97dbb6642fe557 Merge: aa0280f bc72667 Author: Krishna MyneniDate: Thu Jan 18 18:14:18 2018 -0600
Wrote make_atsp to build ATSP executables and move them to bin subdirectory
branch master commit bc72667e9825486039164f88bc46016041dabedf Author: Krishna MyneniDate: Thu Jan 18 17:48:19 2018 -0600
Merge branch 'master' of github.com:mynenik/atsp
commit aa0280f7aa243f0731397832895e424119464acc Merge: d0d5dcf 5b3cd51 Author: Krishna MyneniDate: Wed Jan 17 18:38:10 2018 -0600
Merge remote-tracking branch 'upstream/master'
commit d0d5dcfe7ec6ba041ac3c90009147e3983c8a576 Merge: a5fda09 b898559 Author: Krishna MyneniDate: Wed Jan 17 18:37:19 2018 -0600
This reverts commit b8985592703d0d177fd82aeee2b0729026e69011.
branch master commit a5fda09ae650a73fba2172d5d25958432850ac88 Author: Krishna MyneniDate: Wed Jan 17 18:35:35 2018 -0600
Merge branch 'master' into develop
commit 5b3cd51f5e5d8a4654da94fcae51509f918b8533 Merge: 090b4a4 b898559 Author: Krishna MyneniDate: Wed Jan 17 18:27:28 2018 -0600
Wrote make_atsp to build ATSP executables and move them to bin subdirectory
branch master commit b8985592703d0d177fd82aeee2b0729026e69011 Author: Krishna MyneniDate: Wed Jan 17 18:09:28 2018 -0600
Updated examples in CAS_book/ Nonh/ and Mchf/ to reference executables in bin/
branch master commit 090b4a42b5a69b0c5455c8adc0d0f8d615a42bec Author: Krishna MyneniDate: Wed Jan 17 16:35:32 2018 -0600
Added bin subdir with a README file
branch master commit e20119b03b5325632a54c0aade673d4973577cea Author: Krishna MyneniDate: Wed Jan 17 16:05:20 2018 -0600
Wrote make_atsp to build ATSP executables and move them to bin subdirectory
branch master commit 6ab92e2e54eb6b2a115ee26fef11a0110cb347d5 Author: Krishna MyneniDate: Wed Jan 17 15:41:28 2018 -0600
Added MCHF2.ex and revised Makefile to build programs BREIT CI and ISO (#4)
branch master commit c25b57f603799f42ddfceed12e6f982748b7486e Author: Krishna MyneniDate: Wed Jan 17 11:33:42 2018 -0600
Merge pull request #3 from mynenik/develop
Revised MCHF.ex to fix formatting of input to HF
commit b66aa6c49d370f1dc719bd3376a8e65e87fb58ff Merge: 32a81dc 3ec08bd Author: Ondřej ČertíkDate: Tue Jan 16 10:51:44 2018 -0700
Updated Makefile to change dependencies from RAD6.o to RAD3.o for NONH and MCHF
| modified | src/Makefile |
branch master commit 3ec08bd00ecf3bd52dddd331667a0e2679ccd865 Author: Krishna MyneniDate: Tue Jan 16 10:41:10 2018 -0600
Revised MCHF.ex to fix formatting of input to HF
| modified | examples/CAS_book/MCHF.ex |
branch master commit 52bd1faeea159c59fa81376fb9d85dc7c0093537 Author: Krishna MyneniDate: Mon Jan 15 20:59:10 2018 -0600
Merge pull request #1 from mynenik/develop
Updated src/Makefile to compile TERMS.f
commit 32a81dc8bf93ce5a6633720fedc2390ea8a04494 Merge: be20609 d204370 Author: Ondřej ČertíkDate: Sat Jan 13 13:18:39 2018 -0700
Updated format statements in PRINTW.f and PLOTW.f to fix compiler warning about $
| modified | src/PLOTW.f |
| modified | src/PRINTW.f |
branch master commit d204370e581328ef742bb31d068ebf5028515cce Author: Krishna MyneniDate: Sat Jan 13 12:16:00 2018 -0600
Updated Makefile to compile PRINTW.f and PLOTW.f
| modified | src/Makefile |
| modified | src/PLOTW.f |
| modified | src/PRINTW.f |
branch master commit 848f140a910acbcb372315f1380af968b22f0e7a Author: Krishna MyneniDate: Sat Jan 13 11:50:30 2018 -0600
Updated src/Makefile to compile TERMS.f
| modified | src/Makefile |
branch master commit 00a766e2ff942079a66c8ef7120db35192d53c58 Author: Krishna MyneniDate: Sat Jan 13 11:01:08 2018 -0600
Add NONH.ex example
| new file | examples/CAS_book/NONH.ex |
branch master commit be2060969b4c80ddf9fa1293dee1be5b63552b64 Author: Ondřej ČertíkDate: Sat Feb 25 16:40:17 2012 -0800
Add HF2.ex example
| new file | examples/CAS_book/HF2.ex |
branch master commit d74bd9eb0cc59f5ab6ccc755c85e4a36b28cbbd6 Author: Ondřej ČertíkDate: Fri Feb 24 12:29:29 2012 -0800
The ED1 variable just needs to be SAVEd
And initialized to 0. Then it works as before.
| modified | src/HF.f |
branch master commit f19a9a46bdeec6cd2e8e65c516756a5930573e19 Author: Ondřej ČertíkDate: Fri Feb 24 12:25:43 2012 -0800
Add HF1.ex example
| new file | examples/CAS_book/HF1.ex |
branch master commit 8ae9fe5f7d430ae4ff6ed88a2066299525dcedbc Author: Ondřej ČertíkDate: Fri Feb 24 12:20:18 2012 -0800
Fix a warning about "$" in a format statement
The dollar sign suppresses the carriage return, but it needs to be the last specifier in the format.
| modified | src/MCHF.f |
branch master commit bdaa30f8593f5d142859c65a89c88dc74ab4c385 Author: Ondřej ČertíkDate: Fri Feb 24 12:15:08 2012 -0800
Two more "fixes" for possibly broken code
| modified | src/HF.f |
| modified | src/MCHF.f |
branch master commit d0c9c52c2e5a290c3a97b115de30271672821d54 Author: Ondřej ČertíkDate: Fri Feb 24 12:08:20 2012 -0800
Make sure the possibly wrong code is not executed
Explanation given how to fix that if needed.
| modified | src/ANG.f |
branch master commit 3f3c957085b9a4184a804cd8dd27c1e58fe2b868 Author: Ondřej ČertíkDate: Fri Feb 24 12:03:32 2012 -0800
Fix a different size common block
| modified | src/ANG.f |
branch master commit bfd2b1f701fc9081213123207df3660b28bd9d87 Author: Ondřej ČertíkDate: Fri Feb 24 11:52:02 2012 -0800
Make sure the broken code doesn't get executed
It uses an uninitalized variable and I don't know how to fix it, so for now we'll simply abort the program.
| modified | src/GENCL.f |
branch master commit 51a62e05dc6621f8403c5431d682e4427a3f4865 Author: Ondřej ČertíkDate: Fri Feb 24 11:45:43 2012 -0800
Fix warnings
| modified | src/GENCL.f |
| modified | src/HF.f |
branch master commit e02083f93c2a7a6589558901ade215b81c8d2f89 Author: Ondřej ČertíkDate: Fri Feb 24 11:32:14 2012 -0800
Fix syntax errors
We just make sure that all lines are short enough.
| modified | src/MCHF.f |
| modified | src/NJGRAF.f |
branch master commit 6dda1f862db19653650a41e358ace0a9f2feda3d Author: Ondřej ČertíkDate: Fri Feb 24 11:16:36 2012 -0800
Convert all tabs to 8 spaces
This gets rid of a lot of Fortran warnings. Some of the lines become too long, so the next patch fixes the syntax errors.
branch master commit 0c5e8a6da60becbed2e7c34d541e27c315965a7f Author: Ondřej ČertíkDate: Fri Feb 24 11:15:49 2012 -0800
Fix the EOF problem with Na.ex
| modified | examples/Mchf/Na.ex |
branch master commit c3e8801b73175e6ab1eca1b1bd687c1c48420c4a Author: Ondřej ČertíkDate: Fri Feb 24 11:05:55 2012 -0800
Fix the "READ not allowed after EOF marker" issue
| modified | examples/CAS_book/MCHF.ex |
branch master commit b65434c7c1f62d529f3465370e87103c8515bb0c Author: Ondřej ČertíkDate: Fri Feb 24 10:59:37 2012 -0800
Remove the hack
| modified | examples/CAS_book/MCHF.ex |
branch master commit fa35cf3d512b2380eb885ef87f7e3fedd4e8bc58 Author: Ondřej ČertíkDate: Thu Feb 23 22:38:27 2012 -0800
Rename cfg.inp
| rename | examples/CAS_book/cfg.inp -> examples/CAS_book/cfg.inp.example |
branch master commit ece02fc5127bfbf0b682d5d0e3d467f7e7baa5f3 Author: Ondřej ČertíkDate: Thu Feb 23 22:37:53 2012 -0800
Make Na.ex working
| modified | examples/Mchf/Na.ex |
branch master commit 95df4b1518e612ac971b4c6417cb70476f61af2c Author: Ondřej ČertíkDate: Thu Feb 23 22:36:31 2012 -0800
Add MCHF example from the CAS book
| new file | examples/CAS_book/MCHF.ex |
branch master commit 7cebd6e65a5c254d58385c90efc41d5b148fb39b Author: Ondřej ČertíkDate: Thu Feb 23 18:17:12 2012 -0800
Fix a bug in GENCL
| modified | src/GENCL.f |
branch master commit 392aa52e8f20f0eb055fdbfa65d738411c63508e Author: Ondřej ČertíkDate: Thu Feb 23 18:01:29 2012 -0800
Compile MCHF
| modified | src/Makefile |
branch master commit b76bbc64ae77f57ec97ec46663b82389cb096e96 Author: Ondřej ČertíkDate: Thu Feb 23 17:50:45 2012 -0800
Compile the HF program
| modified | src/Makefile |
branch master commit 60999352e46ec33ae2c94b93f4a2bbf6eec5dbce Author: Ondřej ČertíkDate: Thu Feb 23 17:40:35 2012 -0800
Improve Makefile
| modified | src/Makefile |
branch master commit c4780d9a1cf9f53e24c24d2cd19b858f99a2e1c2 Author: Ondřej ČertíkDate: Thu Feb 23 17:32:00 2012 -0800
Add cfg.inp from the CAS book
| new file | examples/CAS_book/cfg.inp |
branch master commit eca91dba7c91c17b7f801e4783edb499de7128cd Author: Ondřej ČertíkDate: Thu Feb 23 17:06:09 2012 -0800
Fix the constants in the input format
| modified | src/ANG.f |
branch master commit 6be7d21364fb221e265a78599fec5bb2f4c34ebf Author: Ondřej ČertíkDate: Thu Feb 23 16:53:11 2012 -0800
Make the Nonh.ex script working
| modified | examples/Nonh/Nonh.ex |
branch master commit 63a64ba6c5fb52a950c91cb837fdb23fe58b903b Author: Ondřej ČertíkDate: Thu Feb 23 15:55:50 2012 -0800
Add a working Makefile
| new file | src/Makefile |
| rename | src/makefile -> src/makefile_orig |
branch master commit 90c16f3c38d8afb54f4b1c16b3caf45333d1a760 Author: Ondřej ČertíkDate: Wed Feb 22 17:04:43 2012 -0800
Initial commit
branch master commit ad230dd9e13456611c78ad9da3632ba6cd947902 Author: Ondřej ČertíkDate: Wed Feb 22 16:58:05 2012 -0800