commit 91e2032a90d7867490b463db6c4a265ed4fbb5ad Merge: 1b18fdf f2d1f68 Author: Jason Byrd Date: Fri Aug 1 10:38:23 2014 -0400 Merge branch 'devel' of /home/byrdj/opt/acesiii commit f2d1f6896fe351547120aa02dd035d3605a9c27c Author: Jason Byrd Date: Fri Aug 1 10:38:15 2014 -0400 a couple bug fixes commit 1b18fdfc46b5032edfee88b9d574da9dbcd31fc5 Merge: 0157fd1 bd08a45 Author: Jason Byrd Date: Wed Jul 30 15:08:02 2014 -0400 Merge branch 'devel' commit bd08a456f4d7481ca551522b9a12a9f5157f49c7 Author: Jason Byrd Date: Wed Jul 30 15:02:08 2014 -0400 small changes commit 402624c495de95f5c5133ff0ee40467f3767bf0f Author: Jason Byrd Date: Wed Apr 2 11:41:21 2014 -0400 cis-ccpt2 code seems to be looking good and working fine commit 1ca08ece1680b2e3bafc448658982f7fde939a6c Author: Jason Byrd Date: Thu Mar 6 15:56:31 2014 -0500 initial test of the cis-ccpt2 methoc commit 8aa38a255e43a1b10cb9600fd712fc17ec28650e Author: Jason Byrd Date: Thu Mar 6 14:54:38 2014 -0500 victor tweak to the SCF code for max DIIS commit 8ab84f66a7cd22f61569b3ceefc1510157f3f879 Merge: 78ea9f7 3cd2188 Author: Jason Byrd Date: Thu Mar 6 14:44:54 2014 -0500 Merge branch 'devel' of /home/byrdj/opt/acesiii into devel Conflicts: src/sia/sip/aces_instructions/print_rel_info.F src/sia/sip/sip_instructions/load_pre_defined_routines.F commit 3cd21888f02306d9e626e1a70d56668ea8daf344 Author: Jason Byrd Date: Thu Mar 6 14:18:39 2014 -0500 eom ccsdpt tweak commit 78ea9f7b2d26ba998748c9479b24550849cdf4e7 Author: Jason Byrd Date: Thu Feb 27 15:09:50 2014 -0500 final changes and tweaks to make frozen core work properly with F12 commit 10528f8d5a50c66a59366fb5386451102877880a Author: Jason Byrd Date: Thu Feb 27 11:27:31 2014 -0500 required f12 integral code memory tweaks. *** ALSO fixed long term bug in memory estimation. *** commit 07360460716c8020bbbc85d3e2936e59757c3768 Author: Jason Byrd Date: Thu Feb 27 11:26:25 2014 -0500 Added F12 sial codes added required SIPs that handle new contractions and tensor products added sip printout added first attempt on sial config commit 041563ac8e22d74645dee119b2218c8c6aa26b82 Author: Jason Byrd Date: Tue Feb 25 16:26:01 2014 -0500 Adding: main contributions from F12 main contributions from fragment based drop mo sips related to eomip, f12 and other related things commit 616544dabac022ab2f25f69e9ab69f246b321689 Author: Jason Byrd Date: Tue Feb 25 13:36:59 2014 -0500 intermediate input file parsing commit commit fef72bdd0586472a2440a8c122b9714bda32626b Author: Jason Byrd Date: Mon Feb 24 17:20:09 2014 -0500 intermediate changes to configure build files commit e0852f5de380c34b303e5e9a1f8a55153a8f2e63 Author: Jason Byrd Date: Mon Feb 24 17:16:22 2014 -0500 added integral numerical grid code commit 7997ea108fd77aea14193205fc3f75568dc4b66a Author: Jason Byrd Date: Mon Feb 24 16:54:35 2014 -0500 added f12 oed integrals commit 474247bbfbd9cb3628735bfbc08ece9d4fed0e93 Author: Jason Byrd Date: Mon Feb 24 16:46:39 2014 -0500 added ERD F12 integrals to stack commit f57e4078ae6b4664e674c5d689646772b3dcd1e3 Author: Jason Byrd Date: Tue Feb 11 11:49:05 2014 -0500 Split density print out from main CIS code to an alternative CIS_dens code. This means that the default will not dump massive density printout to the log file. commit ee7693aec8d40082acbff9b5d2488aea13781b20 Author: Jason Byrd Date: Thu Feb 6 15:20:52 2014 -0500 this commit includes: amplitude printing for CIS from ajith density analysis including dipole moment for CIS from ajith and watson fully working CIS(D)_RHF code (untidied) for approximate excited state calculations from Byrd commit 807378e4ca6cde00d3f25575bbb144c507674989 Author: Jason Byrd Date: Thu Feb 6 10:51:58 2014 -0500 updated optable file so that automatically generated code will not seg fault on where clause when the number of indices is large. commit 7640fd587f1c46036047c970af6d33bd64be0eb7 Author: Jason Byrd Date: Mon Oct 28 11:37:19 2013 -0400 minor modification to printing commit 900784cd777d407bae0623278cd94efcfe759b63 Author: Jason Byrd Date: Wed Sep 18 11:31:56 2013 -0400 forgot to add summary.out print to lccd_rhf commit cb1a9616eead7cf1147cefa3d9b6b2b01d01b09c Author: Jason Byrd Date: Tue Sep 17 11:47:06 2013 -0400 victors hessian sials commit 1b0483639395e3e12a7998fcc770a283096faacd Author: Jason Byrd Date: Tue Sep 17 11:45:43 2013 -0400 merge victors ccsd gradient modifications commit 66e779f3f671fc2426fc3bca8d7201967c65a5d8 Author: Jason Byrd Date: Tue Sep 17 11:40:50 2013 -0400 uhf lccd sial code added commit 5f8f34a067ff68e63a6166b8cf84cb5f1e5479fa Author: Jason Byrd Date: Tue Sep 17 11:30:09 2013 -0400 merge in victors scf/scfgrad sial and associated sip files commit f09edf4f437f539334fbd1243313e5c35bed3494 Author: Jason Byrd Date: Wed Aug 28 17:26:19 2013 -0400 electrostatic moments for lccd commit 33e9f87c238364636e44f2b53374313b7b706794 Author: Jason Byrd Date: Wed Aug 28 17:25:44 2013 -0400 added electrostatic quadrupole contributions from the nuclear centers commit 5e66f2dda2936464b50dca845e1c09e233a99760 Author: Jason Byrd Date: Thu Aug 22 16:00:38 2013 -0400 factor of two in the density and frozen core support in automatic thresholding commit a60d5b8d8034af6a59e991fdbdfb47fa11122e9a Author: Jason Byrd Date: Thu Aug 22 15:34:25 2013 -0400 adding victorts optimized rhf lccd sial code commit 423afe8b64c610ae5975b4d1a16b08b3eaa69815 Author: Jason Byrd Date: Wed Aug 28 17:47:14 2013 -0400 This commit purges all source files with .f and moves the file to the corresponding name with .F as the extenstion. commit 0135a93c0879cf2b4e337383a20c1d32ca4326d4 Author: Jason Byrd Date: Wed Aug 14 17:59:43 2013 -0400 further tweeked the max timers size in the include directory AND hard hacked timer.F to make normal timers work until nakul can get things back to rights commit aa7cd0025829df71e18fac4acbf8c0f5cae0ce4a Author: Jason Byrd Date: Mon Aug 12 11:34:52 2013 -0400 reverting max_allocated_timers to smaller value to fix mpi runtime error. commit e7dfe623af34e5bb2debfee1cd96a4292cb51b46 Author: Jason Byrd Date: Tue Aug 6 14:49:52 2013 -0400 purging lowercase f in src/aces/aces_library/a2driver/geopt commit e911b9b3ef29809831265b3e097246b0ff0aa20b Merge: 328a7a3 42c3b27 Author: Jason Byrd Date: Tue Aug 6 14:27:18 2013 -0400 merging in FNO routines commit 328a7a35a8fcfae10653f015796a77c3b446d097 Merge: f8051a0 b3bc069 Author: Jason Byrd Date: Tue Aug 6 14:14:37 2013 -0400 Merge branch 'stable_spin_orbit_cc' into devel * stable_spin_orbit_cc: ecp library is changed to make parallel ECP enegry and gradient runs. This is only a stage 1 change. Further changes may be necessary to how actual parallelization is done. Testing is hampered by different convergence behavior of ACES III. Small fixes in debug printing. Further debug printing. DIP and DEA back on track (don't know whether they are right yet; they just run to completion). Initail commit of post processing of orbiatls to print the symmetry lablel of eigenvectors. Also, several other minor bug fixes are included. A bug fix in mkvmol.F The DIP/DEA was tested and confirmed that they are right. four tests (two for each) was added. The defalut jobflows were added for DIP and DEA. Also, gtflgs.F modified to handle ref=uhf DIP/DEA runs (ACES II does not allow this, Marcel). Eventually someone need to write RHF DIP/DEA singlet codes. Changes to a2proc to get symmetry lables printed. This is the first commit for that developement. A beta version of it is working and further work is needed to have a robust code. Minor fixes. There will be many under this commit as I build this version; one more; few more Stable ACESiii Work before merge with autoconf/automake Commit before trying to merge with develop added code to monitor stack populations and ccsd gpu code fixed a few typos Merged in victor's branch (vfl_aces31_ecp..) via patch with changes that print out stack information while xaces runs and some super instructions. Felt like it is less error prone to take Tom's EOM gradient code and add what I need and eliminate what I do not need rather than built from scratch. A commit before taking p. triples gradient from repository. Fixed the one particle density matirix (excited state and transition) computation. Urgent bug fix to get the manual parallel finite differnce to work with new linear dependency check. Spin-orbit coupling and accessories; initial commit, more commits Stopped excessive printing in descramble_matrix.f Added Tom's EOM triple files, fix the EOM-CCSD error and modified sial.config file commit b3bc0690d63f9f27ab8ae5944b8e248cfc5fad47 Author: perera Date: Sun Aug 4 00:11:23 2013 -0400 ecp library is changed to make parallel ECP enegry and gradient runs. This is only a stage 1 change. Further changes may be necessary to how actual parallelization is done. Testing is hampered by different convergence behavior of ACES III. Small fixes in debug printing. Further debug printing. commit 42c3b27b79ee97c6ecdffd2192393b329d40d4c9 Author: Jason Byrd Date: Fri Aug 2 13:04:07 2013 -0400 tweaks commit 83693d183e50bff39f2c41cc923ee616270c49a3 Merge: 5654441 f8051a0 Author: Jason Byrd Date: Fri Aug 2 12:30:57 2013 -0400 Merge branch 'devel' of git.hpc.ufl.edu:acesiii into jnb-fno commit f8051a0dcb9e73fd12f20c42566ff2587b92abde Author: Jason Byrd Date: Fri Aug 2 11:56:07 2013 -0400 adding LCCD sial files and a tweaked printout file to the main branch commit 73d6d123c4affc211a9d4afb1f9b387f02ce51ee Author: Jason Byrd Date: Fri Aug 2 11:43:33 2013 -0400 tweaking SCF schwartz thresholding commit 565444158599396a6e6bcfd5e9941b58c97d2951 Author: Jason Byrd Date: Fri Aug 2 11:33:58 2013 -0400 integral threshold in SCF tweaked commit 558a6118006552183adea5e16ca1f5c0585d4166 Author: Jason Byrd Date: Fri Aug 2 11:32:00 2013 -0400 pushing fno tweaks along commit b8530bf11ed1876eeb26eda56c12eda2964f3d4b Author: perera Date: Sat Jul 20 22:42:46 2013 -0400 DIP and DEA back on track (don't know whether they are right yet; they just run to completion). Initail commit of post processing of orbiatls to print the symmetry lablel of eigenvectors. Also, several other minor bug fixes are included. A bug fix in mkvmol.F The DIP/DEA was tested and confirmed that they are right. four tests (two for each) was added. The defalut jobflows were added for DIP and DEA. Also, gtflgs.F modified to handle ref=uhf DIP/DEA runs (ACES II does not allow this, Marcel). Eventually someone need to write RHF DIP/DEA singlet codes. commit eeae85c8e8146451c2272380287e19a9846464d2 Author: Jason Byrd Date: Wed Jul 24 13:27:21 2013 -0400 two index dump amp improvement on printout commit 333dbf02ea6473a0d8d6a48c3f14f17d703e4736 Author: Jason Byrd Date: Wed Jul 24 13:26:38 2013 -0400 cleanup in fno directory commit c6fdf409121a21248ca1cde8adf4ae4dca06ccbf Author: Jason Byrd Date: Wed Jul 24 13:24:05 2013 -0400 sial code for fno now works well for parallel commit a81e6ef4c53a7d2a266a990780b412ea7e836549 Author: Jason Byrd Date: Tue Jul 23 12:23:42 2013 -0400 tweaks commit 6bc67de9bcdb177a1ec26a28a346ffe28805774b Author: Jason Byrd Date: Thu Jul 18 17:46:25 2013 -0400 working fno, with drop core and single run capability. This branch (fno2) takes immediate seniority to branch FNO commit 6b3708e42b96100562b2287fa39a04382de4cb19 Merge: aa090d8 1fe58c5 Author: Jason Byrd Date: Thu Jul 18 16:39:19 2013 -0400 Merge commit '1fe58c5099eda456e7ff46dc224f38821b0ef622' into fno2 commit aa090d80d0753cd4d101b95e997e55ab3b0f7b96 Author: Jason Byrd Date: Thu Jul 18 13:21:11 2013 -0400 pushing upstream changes from victor's ECP directory. This should decrease binary size with other improvements. commit 1fe58c5099eda456e7ff46dc224f38821b0ef622 Author: Jason Byrd Date: Thu Jul 18 13:15:48 2013 -0400 seems to work for drop core commit d8221e54e82c1780cb091cddaed3587c1bf4989c Merge: 5c74b33 8c0b38a Author: Jason Byrd Date: Wed Jul 17 15:49:46 2013 -0400 merging in stripi.F from devel commit 5c74b332af85f87fab563d91cd82a15e1193dba0 Author: Jason Byrd Date: Wed Jul 17 15:39:25 2013 -0400 more updates for committing commit c973b3582f02aa0d8467396af05747d217860e69 Author: Jason Byrd Date: Wed Jul 17 15:38:41 2013 -0400 updating sial_config commit 760d3d4a4f2122037b54585a57cbb775d64de9dc Author: Jason Byrd Date: Wed Jul 17 15:37:54 2013 -0400 progressing towards external integral transformation for frozen core mp2 fno commit ad998a469b8764b44c624857b7454e33adb6fbb8 Author: perera Date: Sat Jul 13 23:56:32 2013 -0400 Changes to a2proc to get symmetry lables printed. This is the first commit for that developement. A beta version of it is working and further work is needed to have a robust code. commit 752fec2f3960eac6746588bb0c88332e5a718b7f Author: Jason Byrd Date: Fri Jul 12 15:34:48 2013 -0400 major work done on FNO sial and related programs. TODO is get ZMAT input working commit 7735d84ee072f8ba2fbc1fb3636fc381ded58acf Author: Jason Byrd Date: Fri Jul 12 15:02:44 2013 -0400 commit to turn on integral schwartz thresholding AND dynamic load ballancing commit d3ba8f1bc92089f096946420e022985913f68763 Author: byrdj Date: Thu Jul 11 12:37:12 2013 -0400 FNO part of calculation is working. the part of dropping virtuals is not commit af12dbbe6a76fc76d6f6a3eb55932e11e22c2f77 Author: byrdj Date: Wed Jul 10 13:50:57 2013 -0400 probably working sial code for RHF fno blocks. commit 263b1000551c61a43d5df4931648df55d05402bb Author: byrdj Date: Tue Jul 9 13:15:49 2013 -0400 adding victors scf-fno sial program commit 8c0b38ac37aff47d0aced22f1db647f670e6c62f Author: byrdj Date: Mon Jul 8 16:22:25 2013 -0400 updating stripi.F from victor to fix (T) calculations commit 467c7513363fa947ee41b3e6176a988b897d8601 Author: perera Date: Sat Jul 6 08:22:27 2013 -0400 Minor fixes. There will be many under this commit as I build this version; one more; few more Compilation and simple test runs were succefull. Nearly two days were wasted because of the Git mishap. We need better support for git to resolve problems quickly. This commit to this branch is the begining point of recover from a misadaventure that I took on two days ago. I have painstakingly gone through all the code additions that I did since I returned from Lugano (and immediately before; lets say Nakul's addition of new build env) in branches devel.spinorbit, devel.miscellaneous (and may be spin_orbit_cc) and incorporated to this branch. These 1. Spin-orbit intgeral support (SIPs, AO integrals and partially written SIAL codes) 2. The removal of large static data structures in ECP library. 3. The constrianed redundent internal optimization; frozen Cartesian optimization. 4. The new conveninent facilities to make basis set entries. 5. Whenever possible the header of the Fortran files were moved to upper case F (pointing to the future). 6. Tests for 2 and 3 added. Reason for not using new build env 1. Seen numerical instabilities 2. Not properly tested (rebuilt sial codes and libraries every instance of invoking make even when there are no changes to soure codes). commit 0914b058b8dd11386661b5b48398e92424a622fb Author: byrdj Date: Fri Jul 5 16:01:03 2013 -0400 attempt to get return_length routine to work... still broken but progress commit 267d626c9150048f5b047148f979adf4419b7c3a Author: byrdj Date: Fri Jul 5 12:09:04 2013 -0400 starting commit for frozen natural orbital project commit d027e14d90d6e184974775add316f8705e61828f Author: perera Date: Mon May 13 12:07:01 2013 -0400 Stable ACESiii Work before merge with autoconf/automake commit 18d24f49bd2b0d7ec574e489d1daffbb699c52e1 Merge: f6e1a26 c655e15 Author: perera Date: Fri May 3 13:39:36 2013 -0400 Merge remote branch 'origin/devel.stackmgmnt' into spin_orbit_cc commit f6e1a260bd7ef382deb954bf0cb5e58427a9dad5 Merge: afa9055 cecf993 Author: perera Date: Fri May 3 12:58:50 2013 -0400 Merge remote branch 'origin/devel' into spin_orbit_cc Conflicts: Makefile bin/sio/sial_config bin/xtest_compare config.log src/aces/aces_library/a2driver/a2util/a2proc/GNUmakefile src/aces/aces_library/a2driver/a2util/a2proc/GNUmakefile.src src/aces/aces_library/a2driver/a2util/acescore/GNUmakefile src/aces/aces_library/a2driver/a2util/acescore/GNUmakefile.src src/aces/aces_library/a2driver/a2util/acesutil/GNUmakefile src/aces/aces_library/a2driver/a2util/acesutil/GNUmakefile.src src/aces/aces_library/a2driver/a2util/joda/GNUmakefile src/aces/aces_library/a2driver/a2util/joda/GNUmakefile.src src/aces/aces_library/a2driver/a2util/libr/GNUmakefile src/aces/aces_library/a2driver/a2util/libr/GNUmakefile.src src/aces/aces_library/a2driver/a2util/sbtools/GNUmakefile src/aces/aces_library/a2driver/a2util/sbtools/GNUmakefile.src src/aces/aces_library/a2driver/a2util/symcor/GNUmakefile src/aces/aces_library/a2driver/a2util/symcor/GNUmakefile.src src/aces/aces_library/a2driver/a2util/tools/GNUmakefile src/aces/aces_library/a2driver/a2util/tools/GNUmakefile.src src/main/Makefile src/main/scf_init.F src/sia/sip/sip_instructions/load_pre_defined_routines.f src/sia/sip_shared/load_pre_defined_routines_compile_time.f commit afa905565d126529885f32894e00116ee04a5f5b Author: perera Date: Fri May 3 12:33:47 2013 -0400 Commit before trying to merge with develop commit c655e15f45f73cce69e97dbf88695d33ba9f6867 Author: Victor Lotrich Date: Thu May 2 17:54:47 2013 -0400 added code to monitor stack populations and ccsd gpu code commit 0a66f7dcb23e484fc2580b7af84d79c8bc385dee Author: Victor Lotrich Date: Thu Apr 25 16:06:32 2013 -0400 fixed a few typos commit 631a0f296f73047963fcc9995621323803318350 Author: Nakul Jindal Date: Thu Apr 25 15:05:11 2013 -0400 Merged in victor's branch (vfl_aces31_ecp..) via patch with changes that print out stack information while xaces runs and some super instructions. commit cecf9938a3fab60fa6d5a5d0b1eb2acc8cabae4b Merge: 9476e6c b7b9cc4 Author: Nakul Jindal Date: Wed Apr 10 18:32:15 2013 -0400 Merge branch 'devel.emptydircleanup' into devel commit b7b9cc4eaaf80bbde01b5ea34d715cdb41f9cc0a Author: Nakul Jindal Date: Wed Apr 10 18:28:56 2013 -0400 Replaced dummy README files (for inclusion of empty directory by git) with .gitkeep files. commit 9476e6cd5463bf53ee628a24268eebce0930db73 Merge: 1bc4e53 927276c Author: Nakul Jindal Date: Wed Apr 10 01:12:57 2013 -0400 Added Timers with conditional compiles and Pardo Restriction. Merge remote branch 'origin/vfl_aces3_3.1_titan' into devel Conflicts: INSTALL Makefile bin/sio/sial_config lib/NONO src/aces/aces_library/a2driver/aces2/Makefile src/aces/aces_library/a2driver/geopt/Makefile src/aces/aces_library/a2driver/symcor/Makefile src/aces/aces_library/special_directory/direct_integral/Makefile src/aces/aces_library/special_directory/dup/Makefile src/aces/aces_library/special_directory/ecp/Makefile src/aces/aces_library/special_directory/erd/Makefile src/aces/aces_library/special_directory/nlo/Makefile src/aces/aces_library/special_directory/oed/Makefile src/main/Makefile src/sia/framelib/Makefile src/sia/manager/Makefile src/sia/sip/aces_instructions/Makefile src/sia/sip/sip_instructions/Makefile src/sia/sip_shared/Makefile src/sia/worker/Makefile src/sial_compiler/compiler/Makefile src/sial_compiler/sial/Makefile test_compare/Makefile commit 1bc4e536cc0c26fd9d16c2febaa6c79035cdc672 Merge: 96cc083 cde4a8c Author: Nakul Jindal Date: Tue Apr 9 17:16:03 2013 -0400 Developers must work off the "devel" branch. This now contains ECP, New SCF & New EOM. Merge remote branch 'origin/vfl_aces3_3.1_ecp_newstruct_newscf_neweom' into devel Conflicts: INSTALL src/main/Makefile.in commit 927276cfc1e33dd9409850fe8746097c5ab6f626 Author: Nakul Jindal Date: Wed Apr 3 17:06:22 2013 -0400 Added ability to chose detailed or very detailed timers by chosing appropriate compiler actions. Also added "INSTALL" which had been removed from this branch. Added Detailed & Very Detailed Timers. Also set default LB to static. Updated proc limit to Detailed timers include 1. Time spent in allocating blocks 2. Overhead for pardo (time spent in dynamic load balancing) 3. Number of times pardo was done Very detailed timers include 1. Time spent in calls to exec_thread_server 2. Number of times exec_thread_server was called Detailed and Very Detailed timers are independant of each other. Default load balancing scheme is now static (or restricted). Default can be set to dynamic load balancing using a flag to FCFLAGS. commit 86245d9e79c4cd074a81c48abd29938ad6ca1d55 Author: Nakul Jindal Date: Wed Apr 3 16:43:40 2013 -0400 Added code to enable pardo restriction. Changes made on Titan were also added. commit 0157fd1a56c3dfd6e1e5677b6bdb7083bff205c2 Author: perera Date: Mon Apr 1 11:05:45 2013 -0400 Just a commit to switch branches commit 65931ea3a57742da495dbc6117fe18b99db76314 Author: perera Date: Tue Mar 26 10:17:59 2013 -0400 Felt like it is less error prone to take Tom's EOM gradient code and add what I need and eliminate what I do not need rather than built from scratch. A commit before taking p. triples gradient from repository. commit cde4a8cebe837b5df94ce7425b4b0dfbdbdc90e9 Author: Victor Lotrich Date: Mon Mar 25 10:42:59 2013 -0400 new file: bin/sio/default_jobflows new file: bin/sio/sial_config new file: lib/NONO new file: src/aces/aces_sial/eomccsdpt/leomccsdpt_aaa_psect.sial new file: src/aces/aces_sial/eomccsdpt/leomccsdpt_aab_psect.sial new file: src/aces/aces_sial/eomccsdpt/uleomccsdpt_aaa_psect.sial new file: src/aces/aces_sial/eomccsdpt/uleomccsdpt_aab_psect.sial new file: src/aces/aces_sial/eomccsdpt/uleomccsdpt_bba_psect.sial new file: src/aces/aces_sial/eomccsdpt/uleomccsdpt_bbb_psect.sial new file: src/sia/sip/aces_instructions/diag.F.nolindep commit d7670cb6bccda0ba99124d1ac2bf4704492b150f Author: Victor Lotrich Date: Mon Mar 25 10:40:19 2013 -0400 modified: src/aces/aces_library/special_directory/direct_integral/binpack.f modified: src/aces/aces_library/special_directory/direct_integral/ecp_renorm.F modified: src/aces/aces_sial/scf/scf_aguess.sial modified: src/aces/aces_sial/sial_config modified: src/main/det_segsizes.F modified: src/sia/sip/aces_instructions/compute_atomscf.f modified: src/sia/sip/aces_instructions/diag.F modified: src/sia/sip_shared/mem_alloc.c modified: src/sia/worker/determine_stack_blocksizes.f src/aces/aces_sial/eomccsdpt/ src/sia/sip/aces_instructions/diag.F.nolindep commit d68cc5fb52569ab61a61d24dce82da19d573592d Author: perera Date: Fri Mar 22 15:51:05 2013 -0400 Fixed the one particle density matirix (excited state and transition) computation. commit 8f6e59afe5241934a6e7e6f05aa9af75064cb19c Author: perera Date: Thu Mar 21 09:30:39 2013 -0400 Urgent bug fix to get the manual parallel finite differnce to work with new linear dependency check. commit f5f40a7fc95d8ee01beaed879e391564c49c5fd3 Author: Victor Lotrich Date: Tue Mar 12 12:48:50 2013 -0400 modified: cmd commit d8d8ec5fac19f4a9c4b9da6954981d475281b7de Author: perera Date: Sun Mar 3 13:41:13 2013 -0500 Spin-orbit coupling and accessories; initial commit, more commits commit 5bd339c972954162b08e3924c3e526d50ea710e3 Author: perera Date: Wed Feb 20 08:30:27 2013 -0500 Stopped excessive printing in descramble_matrix.f commit 1c5090aed8c93b2c10cfb00fe9a2de9185ada96d Author: perera Date: Tue Jan 29 15:06:13 2013 -0500 Added Tom's EOM triple files, fix the EOM-CCSD error and modified sial.config file commit 85de6a86775b53f4225f89a466676db2ef4dc256 Author: Victor Lotrich Date: Mon Jan 7 12:24:19 2013 -0500 next master branch. Has ECP, NewSCF, NewStruct, NewEOM, removed erroneously commited ACESIIITESTS directory commit a7106c1513570a573d43390fe23706f6ebc43200 Author: Victor Lotrich Date: Mon Jan 7 12:21:03 2013 -0500 next master branch. Has ECP, NewSCF, NewStruct, NewEOM commit 7f8d06010afc59ccd0ea423c962b4fe90a7d81d8 Author: perera Date: Tue Dec 11 08:46:45 2012 -0500 more AP updates commit 96cc083a0eb8fe722d9a4f549a06711770adc793 Author: Nakul Jindal Date: Tue Nov 27 09:01:57 2012 -0500 Removed .cu cuda file, now has New Struct, Additional Timers, 307 changes commit 11dab61a1cffffddd13d1384d02cb50303adef26 Author: Nakul Jindal Date: Fri Nov 23 18:09:15 2012 -0500 Removed GPU enabled contractions. This has new structure, additional Timers and changes from Victor's 307 with new 'summary.out' file containing the results of the computation commit ca0a4d4ba61ff7dcbf619a7fd35451bc1ffb4f7e Author: perera Date: Wed Nov 21 14:52:22 2012 -0500 After applying GPU unabeling patch. commit 5ff89c0991fd4b8e78cca548e0c2ad454ff0d2ab Author: perera Date: Thu Nov 15 14:34:28 2012 -0500 Further addition to new version commit 762b684be740c9ccc667dc905698923c4b9fb125 Author: perera Date: Wed Nov 14 21:53:10 2012 -0500 Work towards creating a unified version of ACESIII, AP. commit 5f2ec8635a02317ff01ffbc741d0e3c65987d164 Merge: 9d5ba83 e7104ba Author: Nakul Jindal Date: Tue Nov 6 07:45:09 2012 -0500 Merged changes of branch nj_307_newstruct_gpu_timers into master commit a1659dca946ad1bfd073467987dbbaa985f0b4ad Merge: e7104ba 9d5ba83 Author: perera Date: Sun Nov 4 12:20:51 2012 -0500 Merge branch 'ap_308' into nj_307_newstruct_gpu_timers Conflicts: INSTALL commit e7104ba4fc2f117af9995fb125cbf5f59b15c9a4 Author: Nakul Jindal Date: Wed Oct 31 00:35:04 2012 -0400 Added sial files, print_server data -> new structure, 307, gpu, timers commit d6f55b8ad284e4fc3a048e4ac81790a661c29b22 Author: Nakul Jindal Date: Wed Oct 31 00:31:16 2012 -0400 Merged GPU, New Structure, 307, Timers commit 93ae44ade2967995559c69c8cbf4bde8fbe49766 Author: Nakul Jindal Date: Tue Oct 30 15:22:15 2012 -0400 Merged GPU code with New SIP Structure commit a77145885d7613be26e0dc6d16ea5433f3f88f59 Merge: f90739a 4006a23 Author: Nakul Jindal Date: Tue Oct 30 14:23:52 2012 -0400 Merge remote branch 'origin/smcdowelGPU' into vfl_307_new_sip_structure commit f90739a9e7f2a998a14811f64bac2e21b1936a09 Author: Victor Lotrich Date: Thu Oct 25 16:28:47 2012 -0400 working version of 3.0.7 using new sip structure commit 9d5ba8360f776eff913630f9cc3cc5a4eeed3c29 Author: Beverly Sanders Date: Wed Oct 24 16:55:59 2012 -0400 New configure script for HPC Center. This version does not completely build, but this seems to be a problem with the compiler versions. The old compiler is in this branch and looking for files that have been removed (or replaced with C versions) commit 4006a2309d093f592972430282fec84a3d3782b3 Author: Beverly Sanders Date: Wed Oct 24 11:28:05 2012 -0400 Saving shauns uncomitted changes On branch smcdowelGPU Changes to be committed: (use "git reset HEAD ..." to unstage) modified: GNUmakefile.chssi modified: INSTALL modified: configure modified: configure.ac modified: src/main/Makefile.in modified: src/sia/sip/sip_instructions/Makefile.in modified: src/sia/sip/sip_instructions/contract_blocks.F modified: src/sia/sip/sip_instructions/cworkGPU.cu modified: src/sia/sip_shared/init_gpu.c modified: src/sial_compiler/compiler/Makefile.in modified: test_compare/Makefile.in Untracked files: (not included in commit, but changed. stored in tgz files Makefile bin/test_results bin/xaces3 bin/xtest_compare config.h config.log config.status confscript.sh lib/libaces2.a lib/libdup.a lib/liberd.a lib/libframelib.a