atsp Commits
2c7d6e9

Added higher precision MCHF calculation of He 1S ground state.

branch master
commit 2c7d6e909efc52a5b616bb4cffda576e7d6f34d6
Author: Krishna Myneni 
Date:   Wed Feb 17 21:07:02 2021 -0600

    
            new file:   examples/Mchf/He.ex
fa8172b

Fix problems with script examples/Mchf/Ca.ex for Ca- 2P calculation.

branch master
commit fa8172b7378b0286e0ddd3a99764375c3ad3aa1b
Author: Krishna Myneni 
Date:   Wed Feb 17 16:24:00 2021 -0600

    
            modified:   examples/Mchf/Ca.ex
84a8fd3

Remove wfn.inp at beginning of script.

branch master
commit 84a8fd3b877efa0ad5dbe68f6537bb1a93f6cf90
Author: Krishna Myneni 
Date:   Mon Feb 15 08:40:11 2021 -0600

    
            modified:   examples/CAS_book/BREIT_CI_1.ex
9e1a332

Renamed new example file to Hminus.ex and made minor comment revs.

branch master
commit 9e1a3321923d0712707051a43ee4aa36dc93f984
Author: Krishna Myneni 
Date:   Sun Feb 14 17:57:24 2021 -0600

    
            renamed:    examples/Mchf/MCHF_Hminus.ex -> examples/Mchf/Hminus.ex
b48084c

Added script to perform an MCHF calculation for the negative hydrogen ion.

branch master
commit b48084cc8497dfb3be7c416aee09e688fcc4d7a3
Author: Krishna Myneni 
Date:   Sun Feb 14 11:31:51 2021 -0600

    
            new file:   examples/Mchf/MCHF_Hminus.ex
0acad9b empty commit

Merge remote-tracking branch 'upstream/master'

commit 0acad9baf752ffde3ef076f7703469969596ad4c
Merge: b50c633 67175fb
Author: Krishna Myneni 
Date:   Sun Aug 26 11:06:31 2018 -0500
67175fb

Fix syntax error in GENCL.f, l. 1600.

branch master
commit 67175fb5c8c1a1b14530dbfc31aef14b27418628
Author: Krishna Myneni 
Date:   Sun Aug 26 10:59:34 2018 -0500
b50c633 empty commit

Merge remote-tracking branch 'upstream/master'

commit b50c6336715727c6ac5ba80df0e1b8b681885973
Merge: 37e31fd a73b38f
Author: Krishna Myneni 
Date:   Tue May 1 07:20:41 2018 -0500
a73b38f

Fix static storage for array PP() in GENCL.f

branch master
commit a73b38fdd63bef0aaf7bd039412e59d0d67cfb9c
Author: Krishna Myneni 
Date:   Tue May 1 07:18:29 2018 -0500
37e31fd empty commit

Merge remote-tracking branch 'upstream/master'

commit 37e31fd82501084b3669e4c85cd868a477a9f996
Merge: f5c2761 0d8a072
Author: Krishna Myneni 
Date:   Sun Apr 29 07:07:32 2018 -0500
0d8a072

Fixed variable initialization and static storage problem in GENCL.f.

branch master
commit 0d8a0721a2e66326fb8a21ef42591f2a3b31dc4a
Author: Krishna Myneni 
Date:   Sun Apr 29 07:02:30 2018 -0500
f5c2761 empty commit

Merge remote-tracking branch 'upstream/master'

commit f5c276197810fc22be934050db80411157d446c7
Merge: ed8a554 d7f25e3
Author: Krishna Myneni 
Date:   Fri Apr 20 07:11:49 2018 -0500
d7f25e3

Updated src/NJGRAF.f to make variable NB in SUBROUTINE DIAGRM static.

branch master
commit d7f25e3c4af8621bfc1c836c610072db5a0f2cc7
Author: Krishna Myneni 
Date:   Thu Apr 19 17:12:59 2018 -0500
ed8a554

Merge remote-tracking branch 'upstream/master'

commit ed8a5548c78a07cdf1855a00f583e40ad56cb106
Merge: 326ff40 8d2662d
Author: Krishna Myneni 
Date:   Mon Apr 9 07:23:58 2018 -0500
8d2662d

Increased array dimensions (NCD,IDIM,NCDIM) in all files.

branch master
commit 8d2662d6820133b98f2e97f61ef716adc4f3888a
Author: Krishna Myneni 
Date:   Sun Apr 8 20:02:45 2018 -0500
326ff40 empty commit

Merge remote-tracking branch 'upstream/master'

commit 326ff40a7bdfa2b769bf370da5532c5812815983
Merge: ef4ae6f 2756e2b
Author: Krishna Myneni 
Date:   Sat Feb 10 08:07:38 2018 -0600
2756e2b

Added examples/CAS_book/GENCL1.ex

branch master
commit 2756e2b76023a0d4ef6a40c95e5318ebe46a3deb
Author: Krishna Myneni 
Date:   Fri Feb 9 10:45:59 2018 -0600
b31ce9e

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 Myneni 
Date:   Thu Feb 8 07:03:41 2018 -0600
ef4ae6f empty commit

Merge remote-tracking branch 'upstream/master'

commit ef4ae6ff83632db5fee5a59484eccddf41f0af45
Merge: d678c25 6c47836
Author: Krishna Myneni 
Date:   Tue Feb 6 04:44:36 2018 -0600
6c47836

Updated src/MCHF.f and src/CMCHF.f to fix problem with uninitialized variable ED1

branch master
commit 6c478365076354d65d94b4409a91039eda9b5d23
Author: Krishna Myneni 
Date:   Tue Feb 6 04:38:19 2018 -0600
07fe5bf

Fixed bug in use of a COMMON block in BREIT.f, subroutine OUTLSJ

branch master
commit 07fe5bf8257f80cc920e878edfaf166391d0aac7
Author: Krishna Myneni 
Date:   Mon Jan 29 07:14:18 2018 -0600
d678c25 empty commit

Merge remote-tracking branch 'upstream/master'

commit d678c25e0362e8ec4d5270225cd3847d0c8ac3c4
Merge: d4b0b07 785de63
Author: Krishna Myneni 
Date:   Fri Jan 26 07:19:03 2018 -0600
785de63

Wrote make_atsp to build ATSP executables and move them to bin subdirectory

branch master
commit 785de63908a07d1ca60399025d5af9d25c827523
Author: Krishna Myneni 
Date:   Fri Jan 26 06:49:42 2018 -0600
d4b0b07 empty commit

Merge remote-tracking branch 'upstream/master'

commit d4b0b07a8a5666f4b4118de75d97dbb6642fe557
Merge: aa0280f bc72667
Author: Krishna Myneni 
Date:   Thu Jan 18 18:14:18 2018 -0600
bc72667

Wrote make_atsp to build ATSP executables and move them to bin subdirectory

branch master
commit bc72667e9825486039164f88bc46016041dabedf
Author: Krishna Myneni 
Date:   Thu Jan 18 17:48:19 2018 -0600
aa0280f empty commit

Merge branch 'master' of github.com:mynenik/atsp

commit aa0280f7aa243f0731397832895e424119464acc
Merge: d0d5dcf 5b3cd51
Author: Krishna Myneni 
Date:   Wed Jan 17 18:38:10 2018 -0600
d0d5dcf empty commit

Merge remote-tracking branch 'upstream/master'

commit d0d5dcfe7ec6ba041ac3c90009147e3983c8a576
Merge: a5fda09 b898559
Author: Krishna Myneni 
Date:   Wed Jan 17 18:37:19 2018 -0600
a5fda09

This reverts commit b8985592703d0d177fd82aeee2b0729026e69011.

branch master
commit a5fda09ae650a73fba2172d5d25958432850ac88
Author: Krishna Myneni 
Date:   Wed Jan 17 18:35:35 2018 -0600
5b3cd51 empty commit

Merge branch 'master' into develop

commit 5b3cd51f5e5d8a4654da94fcae51509f918b8533
Merge: 090b4a4 b898559
Author: Krishna Myneni 
Date:   Wed Jan 17 18:27:28 2018 -0600
b898559

Wrote make_atsp to build ATSP executables and move them to bin subdirectory

branch master
commit b8985592703d0d177fd82aeee2b0729026e69011
Author: Krishna Myneni 
Date:   Wed Jan 17 18:09:28 2018 -0600
090b4a4

Updated examples in CAS_book/ Nonh/ and Mchf/ to reference executables in bin/

branch master
commit 090b4a42b5a69b0c5455c8adc0d0f8d615a42bec
Author: Krishna Myneni 
Date:   Wed Jan 17 16:35:32 2018 -0600
e20119b

Added bin subdir with a README file

branch master
commit e20119b03b5325632a54c0aade673d4973577cea
Author: Krishna Myneni 
Date:   Wed Jan 17 16:05:20 2018 -0600
6ab92e2

Wrote make_atsp to build ATSP executables and move them to bin subdirectory

branch master
commit 6ab92e2e54eb6b2a115ee26fef11a0110cb347d5
Author: Krishna Myneni 
Date:   Wed Jan 17 15:41:28 2018 -0600
c25b57f

Added MCHF2.ex and revised Makefile to build programs BREIT CI and ISO (#4)

branch master
commit c25b57f603799f42ddfceed12e6f982748b7486e
Author: Krishna Myneni 
Date:   Wed Jan 17 11:33:42 2018 -0600
b66aa6c empty commit

Merge pull request #3 from mynenik/develop

Revised MCHF.ex to fix formatting of input to HF

commit b66aa6c49d370f1dc719bd3376a8e65e87fb58ff
Merge: 32a81dc 3ec08bd
Author: Ondřej Čertík 
Date:   Tue Jan 16 10:51:44 2018 -0700
3ec08bd

Updated Makefile to change dependencies from RAD6.o to RAD3.o for NONH and MCHF

modifiedsrc/Makefile

branch master
commit 3ec08bd00ecf3bd52dddd331667a0e2679ccd865
Author: Krishna Myneni 
Date:   Tue Jan 16 10:41:10 2018 -0600
52bd1fa

Revised MCHF.ex to fix formatting of input to HF

modifiedexamples/CAS_book/MCHF.ex

branch master
commit 52bd1faeea159c59fa81376fb9d85dc7c0093537
Author: Krishna Myneni 
Date:   Mon Jan 15 20:59:10 2018 -0600
32a81dc empty commit

Merge pull request #1 from mynenik/develop

Updated src/Makefile to compile TERMS.f

commit 32a81dc8bf93ce5a6633720fedc2390ea8a04494
Merge: be20609 d204370
Author: Ondřej Čertík 
Date:   Sat Jan 13 13:18:39 2018 -0700
d204370

Updated format statements in PRINTW.f and PLOTW.f to fix compiler warning about $

modifiedsrc/PLOTW.f
modifiedsrc/PRINTW.f

branch master
commit d204370e581328ef742bb31d068ebf5028515cce
Author: Krishna Myneni 
Date:   Sat Jan 13 12:16:00 2018 -0600
848f140

Updated Makefile to compile PRINTW.f and PLOTW.f

modifiedsrc/Makefile
modifiedsrc/PLOTW.f
modifiedsrc/PRINTW.f

branch master
commit 848f140a910acbcb372315f1380af968b22f0e7a
Author: Krishna Myneni 
Date:   Sat Jan 13 11:50:30 2018 -0600
00a766e

Updated src/Makefile to compile TERMS.f

modifiedsrc/Makefile

branch master
commit 00a766e2ff942079a66c8ef7120db35192d53c58
Author: Krishna Myneni 
Date:   Sat Jan 13 11:01:08 2018 -0600
be20609

Add NONH.ex example

new fileexamples/CAS_book/NONH.ex

branch master
commit be2060969b4c80ddf9fa1293dee1be5b63552b64
Author: Ondřej Čertík 
Date:   Sat Feb 25 16:40:17 2012 -0800
d74bd9e

Add HF2.ex example

new fileexamples/CAS_book/HF2.ex

branch master
commit d74bd9eb0cc59f5ab6ccc755c85e4a36b28cbbd6
Author: Ondřej Čertík 
Date:   Fri Feb 24 12:29:29 2012 -0800
f19a9a4

The ED1 variable just needs to be SAVEd

And initialized to 0. Then it works as before.

modifiedsrc/HF.f

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commit f19a9a46bdeec6cd2e8e65c516756a5930573e19
Author: Ondřej Čertík 
Date:   Fri Feb 24 12:25:43 2012 -0800
8ae9fe5

Add HF1.ex example

new fileexamples/CAS_book/HF1.ex

branch master
commit 8ae9fe5f7d430ae4ff6ed88a2066299525dcedbc
Author: Ondřej Čertík 
Date:   Fri Feb 24 12:20:18 2012 -0800
bdaa30f

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.

modifiedsrc/MCHF.f

branch master
commit bdaa30f8593f5d142859c65a89c88dc74ab4c385
Author: Ondřej Čertík 
Date:   Fri Feb 24 12:15:08 2012 -0800
d0c9c52

Two more "fixes" for possibly broken code

modifiedsrc/HF.f
modifiedsrc/MCHF.f

branch master
commit d0c9c52c2e5a290c3a97b115de30271672821d54
Author: Ondřej Čertík 
Date:   Fri Feb 24 12:08:20 2012 -0800
3f3c957

Make sure the possibly wrong code is not executed

Explanation given how to fix that if needed.

modifiedsrc/ANG.f

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commit 3f3c957085b9a4184a804cd8dd27c1e58fe2b868
Author: Ondřej Čertík 
Date:   Fri Feb 24 12:03:32 2012 -0800
bfd2b1f

Fix a different size common block

modifiedsrc/ANG.f

branch master
commit bfd2b1f701fc9081213123207df3660b28bd9d87
Author: Ondřej Čertík 
Date:   Fri Feb 24 11:52:02 2012 -0800
51a62e0

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.

modifiedsrc/GENCL.f

branch master
commit 51a62e05dc6621f8403c5431d682e4427a3f4865
Author: Ondřej Čertík 
Date:   Fri Feb 24 11:45:43 2012 -0800
e02083f

Fix warnings

modifiedsrc/GENCL.f
modifiedsrc/HF.f

branch master
commit e02083f93c2a7a6589558901ade215b81c8d2f89
Author: Ondřej Čertík 
Date:   Fri Feb 24 11:32:14 2012 -0800
6dda1f8

Fix syntax errors

We just make sure that all lines are short enough.

modifiedsrc/MCHF.f
modifiedsrc/NJGRAF.f

branch master
commit 6dda1f862db19653650a41e358ace0a9f2feda3d
Author: Ondřej Čertík 
Date:   Fri Feb 24 11:16:36 2012 -0800
0c5e8a6

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 Čertík 
Date:   Fri Feb 24 11:15:49 2012 -0800
c3e8801

Fix the EOF problem with Na.ex

modifiedexamples/Mchf/Na.ex

branch master
commit c3e8801b73175e6ab1eca1b1bd687c1c48420c4a
Author: Ondřej Čertík 
Date:   Fri Feb 24 11:05:55 2012 -0800
b65434c

Fix the "READ not allowed after EOF marker" issue

modifiedexamples/CAS_book/MCHF.ex

branch master
commit b65434c7c1f62d529f3465370e87103c8515bb0c
Author: Ondřej Čertík 
Date:   Fri Feb 24 10:59:37 2012 -0800
fa35cf3

Remove the hack

modifiedexamples/CAS_book/MCHF.ex

branch master
commit fa35cf3d512b2380eb885ef87f7e3fedd4e8bc58
Author: Ondřej Čertík 
Date:   Thu Feb 23 22:38:27 2012 -0800
ece02fc

Rename cfg.inp

renameexamples/CAS_book/cfg.inp -> examples/CAS_book/cfg.inp.example

branch master
commit ece02fc5127bfbf0b682d5d0e3d467f7e7baa5f3
Author: Ondřej Čertík 
Date:   Thu Feb 23 22:37:53 2012 -0800
95df4b1

Make Na.ex working

modifiedexamples/Mchf/Na.ex
branch master
commit 95df4b1518e612ac971b4c6417cb70476f61af2c
Author: Ondřej Čertík 
Date:   Thu Feb 23 22:36:31 2012 -0800
7cebd6e

Add MCHF example from the CAS book

new fileexamples/CAS_book/MCHF.ex

branch master
commit 7cebd6e65a5c254d58385c90efc41d5b148fb39b
Author: Ondřej Čertík 
Date:   Thu Feb 23 18:17:12 2012 -0800
392aa52

Fix a bug in GENCL

modifiedsrc/GENCL.f

branch master
commit 392aa52e8f20f0eb055fdbfa65d738411c63508e
Author: Ondřej Čertík 
Date:   Thu Feb 23 18:01:29 2012 -0800
b76bbc6

Compile MCHF

modifiedsrc/Makefile

branch master
commit b76bbc64ae77f57ec97ec46663b82389cb096e96
Author: Ondřej Čertík 
Date:   Thu Feb 23 17:50:45 2012 -0800
6099935

Compile the HF program

modifiedsrc/Makefile

branch master
commit 60999352e46ec33ae2c94b93f4a2bbf6eec5dbce
Author: Ondřej Čertík 
Date:   Thu Feb 23 17:40:35 2012 -0800
c4780d9

Improve Makefile

modifiedsrc/Makefile

branch master
commit c4780d9a1cf9f53e24c24d2cd19b858f99a2e1c2
Author: Ondřej Čertík 
Date:   Thu Feb 23 17:32:00 2012 -0800
eca91db

Add cfg.inp from the CAS book

new fileexamples/CAS_book/cfg.inp

branch master
commit eca91dba7c91c17b7f801e4783edb499de7128cd
Author: Ondřej Čertík 
Date:   Thu Feb 23 17:06:09 2012 -0800
6be7d21

Fix the constants in the input format

modifiedsrc/ANG.f

branch master
commit 6be7d21364fb221e265a78599fec5bb2f4c34ebf
Author: Ondřej Čertík 
Date:   Thu Feb 23 16:53:11 2012 -0800
63a64ba

Make the Nonh.ex script working

modifiedexamples/Nonh/Nonh.ex

branch master
commit 63a64ba6c5fb52a950c91cb837fdb23fe58b903b
Author: Ondřej Čertík 
Date:   Thu Feb 23 15:55:50 2012 -0800
90c16f3

Add a working Makefile

new filesrc/Makefile
renamesrc/makefile -> src/makefile_orig

branch master
commit 90c16f3c38d8afb54f4b1c16b3caf45333d1a760
Author: Ondřej Čertík 
Date:   Wed Feb 22 17:04:43 2012 -0800
ad230dd

Initial commit

branch master
commit ad230dd9e13456611c78ad9da3632ba6cd947902
Author: Ondřej Čertík 
Date:   Wed Feb 22 16:58:05 2012 -0800