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NWChem/src/esp
History
Exact
edoapra da1c37e7a6
increase size of filename
2023-08-08 19:21:34 -07:00
..
Changelog
esp.F only nodeid zero print FASTESP flag 2015-04-23 17:28:21 +00:00
esp_common.fh brought back (as alternative) the fmm based esp that was replaced after nwchem 6.1 2015-04-22 21:10:44 +00:00
esp_dalloc.F HvD: In the CVS era the $Id: $ tags in the source code files would 2010-10-29 18:04:21 +00:00
esp_denmat.F try to guess movecs filename 2016-10-12 22:19:24 +00:00
esp_elemom.F HvD: In the CVS era the $Id: $ tags in the source code files would 2010-10-29 18:04:21 +00:00
esp_esp.F created hnd_elfcon_schw since schwarz screening can mess up hnd_elfcon calls when schwarz is already active (e.g. cosmo). Added nxtask to hnd_elfconf 2015-04-23 23:53:00 +00:00
esp_fastesp.F brought back (as alternative) the fmm based esp that was replaced after nwchem 6.1 2015-04-22 21:10:44 +00:00
esp_fit.F HvD: Partially addressed the lack of indentation. 2013-07-11 22:45:31 +00:00
esp_getden.F created hnd_elfcon_schw since schwarz screening can mess up hnd_elfcon calls when schwarz is already active (e.g. cosmo). Added nxtask to hnd_elfconf 2015-04-23 23:53:00 +00:00
esp_getg.F HvD: In the CVS era the $Id: $ tags in the source code files would 2010-10-29 18:04:21 +00:00
esp_getx.F skip zero charge atoms 2018-09-20 17:18:57 -07:00
esp_grdcnt.F HvD: In the CVS era the $Id: $ tags in the source code files would 2010-10-29 18:04:21 +00:00
esp_grid.F HvD: Added indentation for readability. 2013-07-12 05:23:02 +00:00
esp_input.F functionality to calculate esp charges from stored density matrices 2014-03-21 06:10:42 +00:00
esp_jacobi.F HvD: In the CVS era the $Id: $ tags in the source code files would 2010-10-29 18:04:21 +00:00
esp_malloc.F functionality to calculate esp charges from stored density matrices 2014-03-21 06:10:42 +00:00
esp_matinv.F HvD: In the CVS era the $Id: $ tags in the source code files would 2010-10-29 18:04:21 +00:00
esp_out.F increase size of filename 2023-08-08 19:21:34 -07:00
esp_params.fh .. 2015-01-22 22:18:38 +00:00
esp_plt.F fix xyz output https://github.com/nwchemgit/nwchem/issues/680 2022-11-01 14:50:03 -07:00
esp_rms.F replaced ABS% with RRMS% from DOI:10.1002/jcc.540110404 2018-09-21 12:49:24 -07:00
esp_rtdbin.F try to guess movecs filename 2016-10-12 22:19:24 +00:00
esp_wrtinp.F HvD: In the CVS era the $Id: $ tags in the source code files would 2010-10-29 18:04:21 +00:00
GNUmakefile brought back (as alternative) the fmm based esp that was replaced after nwchem 6.1 2015-04-22 21:10:44 +00:00