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quantum_package
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339 Commits

Author SHA1 Message Date
Anthony Scemama 21a9b30d2d Added Zmatrix module 2016-09-08 22:40:58 +02:00
Anthony Scemama a6fa9ddd88 Accelerated queue 2016-08-02 17:44:41 +02:00
Anthony Scemama eb15a392be No more davidson on clients 2016-08-01 23:08:22 +02:00
Anthony Scemama 36a6bd01c6 Removed prints 2016-08-01 20:03:46 +02:00
Anthony Scemama eaee625df4 Almost working 2016-08-01 17:34:36 +02:00
Yann Garniron 8da0509c5e Massively parallel selection 2016-08-01 16:05:40 +02:00
Anthony Scemama 42a5b96b0d Added Energy to qp_run 2016-07-28 18:53:24 +02:00
Anthony Scemama e681b7c37d task server with pub socket 2016-07-26 18:29:52 +02:00
Anthony Scemama 6a35e89755 Merge branch 'master' of github.com:scemama/quantum_package 2016-07-15 15:31:23 +02:00
Anthony Scemama 6492f613a1 Removed debug 2016-07-15 15:31:16 +02:00
Anthony Scemama 8e02fe0497 Selection criterion fixed in var_pt2_ratio 2016-07-05 14:03:03 +02:00
Anthony Scemama 1157e22fab Periodic table up to Xe 2016-07-04 18:25:22 +02:00
Anthony Scemama 61daec6ee6 Removed all libint stuff 2016-06-03 11:12:41 +02:00
Anthony Scemama 5da6a5afa1 Merge branch 'master' into develop 2016-04-16 21:18:44 +02:00
Anthony Scemama eec834be96 Print mask 2016-04-16 21:18:38 +02:00
Anthony Scemama b4b8a01be3 Corrected libint bug 2016-04-06 21:23:26 +02:00
Anthony Scemama 11493e7082 Repaired Ocaml installation 2016-03-29 16:00:02 +02:00
Anthony Scemama d6b970e8a7 Auto-generation of libint required files 2016-03-22 13:28:03 +01:00
Anthony Scemama 6b3ba6a99e Fixed QMCPACK bugs (Issue #154) 2016-03-07 20:13:43 +01:00
Anthony Scemama 8720911ef7 Fixed QMCPACK bugs 2016-03-07 19:47:26 +01:00
Anthony Scemama e1707d4313 Merge branch 'master' into develop 2016-03-04 12:19:51 +01:00
Anthony Scemama 46e7005e7b Fixed #152 2016-03-04 12:11:38 +01:00
Anthony Scemama 5dd55ffab9 Corrected bug in qp_edit determinants 2016-03-04 11:58:22 +01:00
Thomas Applencourt fb0e6a9d86 Merge pull request #149 from scemama/master 
Distributed PT2
 2016-03-04 11:56:02 +01:00
TApplencourt 590b0d6edb Fix qmcpack convert 2016-02-29 11:26:33 +01:00
Anthony Scemama b019cd04f0 Only 10k determinants max in qp_edit 2016-02-22 23:33:30 +01:00
Anthony Scemama f71fa7ff6b Reduced memory in qp_edit 2016-02-19 23:53:23 +01:00
Anthony Scemama 32208d35f9 Using streams in determinants 2016-02-19 23:46:16 +01:00
Anthony Scemama e4043cda0d Accelerated qp_edit with large multi-determinant wave functions 2016-02-19 22:16:17 +01:00
Anthony Scemama 21143afb4f Fixed #140 2016-02-19 19:04:03 +01:00
Anthony Scemama d4357a0042 Removed qp_edit.ml from repository 2016-02-19 18:46:46 +01:00
Anthony Scemama 20a857c446 Distributed PT2 2016-02-19 00:20:28 +01:00
Emmanuel Giner bc6c26fb73 Add the FOBOCI routines 2016-02-17 17:15:54 +01:00
Lorenzo Tenti 6d30dabc8b Added the Orbital Entanglement plugin, added the list of active orbitals in bitmasks.irp.f. 2016-02-12 12:27:13 +01:00
TApplencourt 33d70af2e5 Correct the qmcpack script 2016-02-04 18:50:40 +01:00
Anthony Scemama d94138cfed Corrected bug when writing pseudo to EZFIO 2016-02-03 00:37:03 +01:00
Anthony Scemama 8a566b1e63 Implemented Spherical AOs 2016-01-27 00:19:08 +01:00
Anthony Scemama 6162685051 Corrected qp_print_basis 2016-01-26 15:17:25 +01:00
Anthony Scemama 6361e1bf9c Merge thomas 2016-01-26 15:05:46 +01:00
Anthony Scemama 8a5585c4be Merge branch 'master' of https://github.com/scemama/quantum_package into scemama-master 
Conflicts:
	ocaml/qp_create_ezfio_from_xyz.ml
	ocaml/qp_edit.ml
	tests/bats/qp.bats
 2016-01-26 14:43:09 +01:00
Anthony Scemama 6281d6b658 Added basis sets as text files. 2016-01-25 23:38:07 +01:00
Anthony Scemama 42b0f7ed13 Pseudo is set by ocaml functions 2016-01-25 22:45:23 +01:00
Anthony Scemama 4696e3d5a9 Pseudo in OCaml 2016-01-25 15:44:15 +01:00
TApplencourt 377831ff6f Add qmcpack pack converter 2016-01-15 11:52:32 +01:00
Thomas Applencourt eae5729c85 Merge pull request #31 from scemama/master 
Merge with Scema
 2016-01-14 17:05:16 +01:00
Anthony Scemama 391c7b3362 source quantum_package.rc in travis 2016-01-14 17:03:55 +01:00
TApplencourt f8d44cc0c5 Fixing issue 2016-01-14 17:00:46 +01:00
TApplencourt 1969a463fe Some modif for the interface with qmcpack 2016-01-14 15:18:31 +01:00
TApplencourt d8fa797cf8 Add basis set in qp 2016-01-14 15:17:57 +01:00
Anthony Scemama 06cada2d92 Minor changes in tests 2016-01-06 20:53:40 +01:00
Anthony Scemama 3aaa879d8a Merge branch 'microlist' of https://github.com/garniron/quantum_package into garniron-microlist 
Conflicts:
	ocaml/qp_edit.ml
 2016-01-05 01:38:35 +01:00
Yann Garniron 786e2989d1 init microlist 2015-12-16 15:05:57 +01:00
Anthony Scemama 53ba951186 Added canonical orthogonalization and accelerated Tasks 2015-12-09 18:53:38 +01:00
Anthony Scemama b39ae633a4 1.d-4 threshold in orthonormalization 2015-12-08 15:43:36 +01:00
Anthony Scemama f51269dd79 Corrected date in Git.ml 2015-12-08 14:40:23 +01:00
Anthony Scemama cdb7f35e48 tput sgr0 after vim 2015-12-08 12:21:05 +01:00
Anthony Scemama 88205e0b25 Added Git.ml generation in ocaml 2015-12-08 11:39:24 +01:00
Anthony Scemama cc56ac8d3a Task Server 2015-12-07 22:05:41 +01:00
Anthony Scemama 989b087f59 Merge lpqsv26:/home/caffarel/quantum_package 2015-12-04 20:08:25 +01:00
caffarel df6ca0ee05 Downgraded ZeroMQ to 4.0.7 2015-12-04 20:02:35 +01:00
Anthony Scemama cdf11866c4 Created task server in ocaml 2015-12-03 23:51:10 +01:00
Anthony Scemama 408862dc1b Exists -> exist 2015-12-01 23:16:04 +01:00
Anthony Scemama 7f4634e49b Isolated SVD routine 2015-11-27 10:15:46 +01:00
Anthony Scemama 4855837019 tput init -> tput sgr0 2015-11-27 09:37:16 +01:00
Anthony Scemama 281c6aae33 Added tput after vim 2015-11-27 09:20:28 +01:00
Anthony Scemama 89a376512a Added list of basis sets 2015-11-25 23:46:09 +01:00
Anthony Scemama aaa780358e Typo 2015-11-25 10:46:53 +01:00
Anthony Scemama 5fb8b03e67 Documentation 2015-11-24 17:31:22 +01:00
Anthony Scemama e432dc8ea3 Added possibility to put a basis set in a file 2015-11-24 17:21:38 +01:00
Anthony Scemama ccf7f5a741 Corrected bug with multiple basis sets 2015-11-22 15:18:51 +01:00
Anthony Scemama d56c9dcb0f Option to add automatically dummy basis functions 2015-11-17 22:25:26 +01:00
Anthony Scemama ca780fa6bd Merge branch 'master' of https://github.com/LCPQ/quantum_package into LCPQ-master 
Conflicts:
	ocaml/.gitignore
	plugins/Perturbation/README.rst
	src/Determinants/README.rst
	src/Ezfio_files/README.rst
 2015-11-07 01:38:20 +01:00
Anthony Scemama 5470e05913 Added target_pt2_qmc 2015-10-19 17:28:08 +02:00
Anthony Scemama efe8cbe28d Sort gitignore in ocaml 2015-10-17 15:54:29 +02:00
Anthony Scemama e01ac55470 Bug in pseudo 2015-10-17 15:01:15 +02:00
Anthony Scemama 1363b436e3 Accelerated pseudopotentials 2015-10-16 14:33:57 +02:00
Anthony Scemama e28de8a15e Merge branch 'master' of https://github.com/garniron/quantum_package into garniron-master 
Conflicts:
	ocaml/.gitignore
	plugins/CAS_SD/README.rst
	plugins/Full_CI/README.rst
	plugins/MRCC_Utils/README.rst
	plugins/Perturbation/README.rst
	src/Determinants/README.rst
	src/Ezfio_files/README.rst
 2015-10-16 13:55:32 +02:00
Yann Garniron bbbc72341a minilist primitive/tri par alpha en cours 2015-10-16 13:06:19 +02:00
Anthony Scemama dc3cfb9dbd English 2015-10-06 15:33:11 +02:00
Anthony Scemama 6476d432be Added EZFIO.cfg for CISD 2015-09-22 09:47:07 +02:00
Anthony Scemama 2d493fe9c0 MRCC Manu 2015-09-08 15:29:05 +02:00
Anthony Scemama 01699dd0c1 i_H_j_phase_out missing in previous commit 2015-07-28 18:57:43 +02:00
Anthony Scemama 8671e53615 Merge branch 'master' of https://github.com/eginer/quantum_package into eginer-master 
Conflicts:
	plugins/CISD/README.rst
	plugins/CISD_SC2_selected/README.rst
	plugins/CISD_selected/README.rst
	plugins/DDCI_selected/README.rst
	plugins/MRCC_CASSD/.gitignore
	src/Determinants/davidson.irp.f
	src/Determinants/slater_rules.irp.f
	src/Ezfio_files/README.rst
 2015-07-28 18:36:50 +02:00
Anthony Scemama 95cf564898 Lowercase in ocaml 2015-07-24 11:23:54 +02:00
Manu 3e3c0567e1 MRCC is ok with selected excitation operators 2015-07-20 14:19:11 +02:00
Anthony Scemama 72dbdff2c6 Add truncate_wf in Determinants 2015-07-03 14:55:09 +02:00
Thomas Applencourt 0cf1ccf74e Fixe makefile for the ocaml to always update executable list 2015-07-02 10:08:04 +02:00
Thomas Applencourt 93eafd009d Update the EZFIO.cfg with the new keyword 2015-06-18 15:04:44 +02:00
Thomas Applencourt abbcb3195a Change global variable 2015-06-18 11:11:14 +02:00
Anthony Scemama 96a16cc46e Little changes 2015-06-11 16:25:35 +02:00
Anthony Scemama 0a72c3af4c Minor changes 2015-06-09 11:15:56 +02:00
Thomas Applencourt f35b20d7f4 Fix ocaml #8 2015-06-08 18:16:28 +02:00
Thomas Applencourt e259962e35 Try to debug 2015-06-08 15:16:28 +02:00
Thomas Applencourt e99034d3f9 Try to merge... 2015-06-03 14:03:11 +02:00
Thomas Applencourt 985592ad89 Fix ocaml makefile 2015-06-03 13:23:10 +02:00
Thomas Applencourt 1ef8ff12fd Corrent create_executables_list.sh path 2015-06-03 12:03:12 +02:00
Thomas Applencourt 8bf723dcfc Mega cleaning. 2015-06-02 18:17:59 +02:00
Thomas Applencourt 7396f2985f Modify some file 2015-06-02 15:47:24 +02:00
Thomas Applencourt dff2d2f8fa Fix for travis (add Read_compilation) 2015-05-26 16:09:09 +02:00
Thomas Applencourt 7f6a006881 Fix issue when needed module is empty and beter rule for ocaml 2015-05-26 10:13:27 +02:00
Thomas Applencourt 47b8ca4873 Ninja work now /tmp/ninja/ninja -v -d explain build_all_binary! 2015-05-25 18:40:20 +02:00
Anthony Scemama e50e967018 Added Davidson in MRCC 2015-05-21 10:15:13 +02:00
Anthony Scemama 92209e7df9 -p option for pseudos OK 2015-05-04 20:23:06 +02:00
Anthony Scemama 8fab38fcc0 InteRgrals corrected 2015-05-04 20:19:59 +02:00
Thomas Applencourt 1a9ced8f25 Merge with ao_normalized_ordered_.... 2015-05-04 19:05:28 +02:00
Thomas Applencourt ae4bc3d71b Don't use pseudo by default 2015-05-02 15:14:50 +02:00
Thomas Applencourt cdc9f46428 Suport pseudo in qp_create 2015-05-02 14:50:23 +02:00
Thomas Applencourt af52b1c4c3 Fix merge issue 2015-05-01 10:37:05 +02:00
Thomas Applencourt 281dd89c25 Move create script into create folder 2015-04-30 14:10:41 +02:00
Anthony Scemama 14d59648af Changed ao_coef to ao_coef_normalized_ordered 2015-04-25 01:10:02 +02:00
Thomas Applencourt 2090015c61 Merge pull request #10 from TApplencourt/master 
Merge with master
 2015-04-21 18:00:32 +02:00
Thomas Applencourt bf997c5583 Add all the mising file... 2015-04-20 18:42:52 +02:00
Thomas Applencourt 3b59fca0c7 Add EZFIO.cfg in determinants 2015-04-20 15:20:38 +02:00
Thomas Applencourt 70de4546b8 Merge pull request #8 from TApplencourt/master 
Merge
 2015-04-13 13:44:22 +02:00
Thomas Applencourt e740bfa8bc Fixing .gitignore 2015-04-13 13:19:54 +02:00
Thomas Applencourt 6958490a02 Merge 2015-04-10 18:10:03 +02:00
Thomas Applencourt 1abca0aa68 Trying to merge 2015-04-10 18:05:47 +02:00
Anthony Scemama 9b2324ae51 Solved problem with lowercases 2015-04-07 10:17:38 +02:00
Thomas Applencourt e5c2d5ee65 add michel routine 2015-04-03 13:34:27 +02:00
Thomas Applencourt 11c0013992 Autobuild qp_edit.ml 2015-04-02 14:46:24 +02:00
Thomas Applencourt 88db8c9ae6 Add new type Disk_access (Read Write None) 2015-04-01 14:14:01 +02:00
Thomas Applencourt 2c0480fcd8 Ocaml generator need l_ezfio_name and not l_provider 2015-03-31 11:14:45 +02:00
Thomas Applencourt 951a4e35e0 CISD (SC)^2 into CISD (SC)^2 SELECTED cause is the name of the module 2015-03-31 09:33:16 +02:00
Thomas Applencourt e9665c276c Add cisd_sc2_selected to qp_edit 2015-03-30 17:56:17 +02:00
Thomas Applencourt ed0aaefbea Merge pull request #3 from LCPQ/master 
Merge
 2015-03-30 12:13:02 +02:00
Thomas Applencourt 53f473cfae Add EZFIO.cfg to Hartree_fock 2015-03-30 11:17:09 +02:00
Thomas Applencourt 1cb8a7bdd9 Remove 2015-03-30 10:48:52 +02:00
Thomas Applencourt 94b0209b01 I guess with Input_full_ci is beter... 2015-03-30 10:38:13 +02:00
Thomas Applencourt fe93782666 ei_handler write Input_full_ci.ml 2015-03-27 16:12:47 +01:00
Anthony Scemama ad3a1792a5 Corrected SegFault with ifort 2015-03-26 23:38:40 +01:00
Thomas Applencourt 94e06e2a5b Ocaml default on multiple files 2015-03-26 18:24:40 +01:00
Anthony Scemama ded78166db Corrected ocaml makefile 2015-03-26 02:03:01 +01:00
Anthony Scemama a500848a8b Improved Ocaml makefile 2015-03-26 01:35:50 +01:00
Anthony Scemama a6367d4b57 Introduce ezfio_interface.py and EZFIO.cfg in Full_CI 2015-03-24 19:52:01 +01:00
Anthony Scemama a094629601 Added Huckel guess and fixed compatibility with new EMSL 2015-03-20 11:34:24 +01:00
Anthony Scemama b358afb610 Changed bitmask_reference to bitmask_cas 2015-03-02 12:06:31 +01:00
Anthony Scemama e37bc2c15f Added -c option in qp_edit to only check input. 2015-02-23 14:26:12 +01:00
Anthony Scemama b7beac4557 Added var_pt2_ratio program to stop at a constant ratio variational/(variational+PT2) 2015-02-23 12:37:43 +01:00
Anthony Scemama 3530cb67d1 Bug when saving excited states solevd 2015-02-12 16:36:41 +01:00
Anthony Scemama 1307a21dae Bug in EMSL interface corrected 2015-01-23 16:53:06 +01:00
Anthony Scemama 42dacb1405 Removed input_cis.ml 2015-01-19 16:41:21 +01:00
Anthony Scemama f6a5e40b6e Added /home/scemama/quantum_package/scripts/make_binary.sh 
make[1]: Entering directory `/home/scemama/quantum_package/src'
cd AOs ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[2]: Entering directory `/home/scemama/quantum_package/src/AOs'
make[3]: Entering directory `/home/scemama/quantum_package/src/AOs'
make[3]: Leaving directory `/home/scemama/quantum_package/src/AOs'
make[2]: Leaving directory `/home/scemama/quantum_package/src/AOs'
cd BiInts ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[2]: Entering directory `/home/scemama/quantum_package/src/BiInts'
make[3]: Entering directory `/home/scemama/quantum_package/src/BiInts'
make[3]: Leaving directory `/home/scemama/quantum_package/src/BiInts'
make[2]: Leaving directory `/home/scemama/quantum_package/src/BiInts'
cd Bitmask ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[2]: Entering directory `/home/scemama/quantum_package/src/Bitmask'
make[3]: Entering directory `/home/scemama/quantum_package/src/Bitmask'
make[3]: Leaving directory `/home/scemama/quantum_package/src/Bitmask'
make[2]: Leaving directory `/home/scemama/quantum_package/src/Bitmask'
cd Dets ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[2]: Entering directory `/home/scemama/quantum_package/src/Dets'
make[3]: Entering directory `/home/scemama/quantum_package/src/Dets'
make[3]: Leaving directory `/home/scemama/quantum_package/src/Dets'
make[2]: Leaving directory `/home/scemama/quantum_package/src/Dets'
cd Electrons ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[2]: Entering directory `/home/scemama/quantum_package/src/Electrons'
make[3]: Entering directory `/home/scemama/quantum_package/src/Electrons'
make[3]: Leaving directory `/home/scemama/quantum_package/src/Electrons'
make[2]: Leaving directory `/home/scemama/quantum_package/src/Electrons'
cd Ezfio_files ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[2]: Entering directory `/home/scemama/quantum_package/src/Ezfio_files'
make[3]: Entering directory `/home/scemama/quantum_package/src/Ezfio_files'
make[3]: Leaving directory `/home/scemama/quantum_package/src/Ezfio_files'
make[2]: Leaving directory `/home/scemama/quantum_package/src/Ezfio_files'
cd Full_CI ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[2]: Entering directory `/home/scemama/quantum_package/src/Full_CI'
make[3]: Entering directory `/home/scemama/quantum_package/src/Full_CI'
make[3]: Leaving directory `/home/scemama/quantum_package/src/Full_CI'
make[2]: Leaving directory `/home/scemama/quantum_package/src/Full_CI'
cd Generators_full ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[2]: Entering directory `/home/scemama/quantum_package/src/Generators_full'
make[3]: Entering directory `/home/scemama/quantum_package/src/Generators_full'
make[3]: Leaving directory `/home/scemama/quantum_package/src/Generators_full'
make[2]: Leaving directory `/home/scemama/quantum_package/src/Generators_full'
cd Hartree_Fock ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[2]: Entering directory `/home/scemama/quantum_package/src/Hartree_Fock'
make[3]: Entering directory `/home/scemama/quantum_package/src/Hartree_Fock'
make[3]: Leaving directory `/home/scemama/quantum_package/src/Hartree_Fock'
make[2]: Leaving directory `/home/scemama/quantum_package/src/Hartree_Fock'
cd MOGuess ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[2]: Entering directory `/home/scemama/quantum_package/src/MOGuess'
make[3]: Entering directory `/home/scemama/quantum_package/src/MOGuess'
make[3]: Leaving directory `/home/scemama/quantum_package/src/MOGuess'
make[2]: Leaving directory `/home/scemama/quantum_package/src/MOGuess'
cd MonoInts ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[2]: Entering directory `/home/scemama/quantum_package/src/MonoInts'
make[3]: Entering directory `/home/scemama/quantum_package/src/MonoInts'
make[3]: Leaving directory `/home/scemama/quantum_package/src/MonoInts'
make[2]: Leaving directory `/home/scemama/quantum_package/src/MonoInts'
cd MOs ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[2]: Entering directory `/home/scemama/quantum_package/src/MOs'
make[3]: Entering directory `/home/scemama/quantum_package/src/MOs'
make[3]: Leaving directory `/home/scemama/quantum_package/src/MOs'
make[2]: Leaving directory `/home/scemama/quantum_package/src/MOs'
cd Nuclei ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[2]: Entering directory `/home/scemama/quantum_package/src/Nuclei'
make[3]: Entering directory `/home/scemama/quantum_package/src/Nuclei'
make[3]: Leaving directory `/home/scemama/quantum_package/src/Nuclei'
make[2]: Leaving directory `/home/scemama/quantum_package/src/Nuclei'
cd Output ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[2]: Entering directory `/home/scemama/quantum_package/src/Output'
make[3]: Entering directory `/home/scemama/quantum_package/src/Output'
make[3]: Leaving directory `/home/scemama/quantum_package/src/Output'
make[2]: Leaving directory `/home/scemama/quantum_package/src/Output'
cd Selectors_full ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[2]: Entering directory `/home/scemama/quantum_package/src/Selectors_full'
make[3]: Entering directory `/home/scemama/quantum_package/src/Selectors_full'
make[3]: Leaving directory `/home/scemama/quantum_package/src/Selectors_full'
make[2]: Leaving directory `/home/scemama/quantum_package/src/Selectors_full'
cd Utils ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[2]: Entering directory `/home/scemama/quantum_package/src/Utils'
make[3]: Entering directory `/home/scemama/quantum_package/src/Utils'
make[3]: Leaving directory `/home/scemama/quantum_package/src/Utils'
make[2]: Leaving directory `/home/scemama/quantum_package/src/Utils'
cd Molden ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[2]: Entering directory `/home/scemama/quantum_package/src/Molden'
make[3]: Entering directory `/home/scemama/quantum_package/src/Molden'
make[3]: Leaving directory `/home/scemama/quantum_package/src/Molden'
make[2]: Leaving directory `/home/scemama/quantum_package/src/Molden'
make[1]: Leaving directory `/home/scemama/quantum_package/src'
make[1]: Entering directory `/home/scemama/quantum_package/ocaml'
rm -f -- test_atom
ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt test_atom.byte  -use-ocamlfind
# No parallelism done
ln -s test_atom.byte test_atom
rm -f -- test_basis
ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt test_basis.byte  -use-ocamlfind
# No parallelism done
ln -s test_basis.byte test_basis
rm -f -- test_bitlist
ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt test_bitlist.byte  -use-ocamlfind
# No parallelism done
ln -s test_bitlist.byte test_bitlist
rm -f -- test_determinants
ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt test_determinants.byte  -use-ocamlfind
# No parallelism done
ln -s test_determinants.byte test_determinants
rm -f -- test_elements
ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt test_elements.byte  -use-ocamlfind
# No parallelism done
ln -s test_elements.byte test_elements
rm -f -- test_excitation
ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt test_excitation.byte  -use-ocamlfind
# No parallelism done
ln -s test_excitation.byte test_excitation
rm -f -- test_gto
ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt test_gto.byte  -use-ocamlfind
# No parallelism done
ln -s test_gto.byte test_gto
rm -f -- test_input
ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt test_input.byte  -use-ocamlfind
# No parallelism done
ln -s test_input.byte test_input
rm -f -- test_mo_label
ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt test_mo_label.byte  -use-ocamlfind
# No parallelism done
ln -s test_mo_label.byte test_mo_label
rm -f -- test_molecule
ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt test_molecule.byte  -use-ocamlfind
# No parallelism done
ln -s test_molecule.byte test_molecule
rm -f -- test_point3d
ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt test_point3d.byte  -use-ocamlfind
# No parallelism done
ln -s test_point3d.byte test_point3d
make -C /home/scemama/quantum_package/data executables
make[2]: Entering directory `/home/scemama/quantum_package/data'
cd  /home/scemama/quantum_package/src ; make executables
make[3]: Entering directory `/home/scemama/quantum_package/src'
cd AOs ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[4]: Entering directory `/home/scemama/quantum_package/src/AOs'
make[5]: Entering directory `/home/scemama/quantum_package/src/AOs'
make[5]: Leaving directory `/home/scemama/quantum_package/src/AOs'
make[4]: Leaving directory `/home/scemama/quantum_package/src/AOs'
cd BiInts ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[4]: Entering directory `/home/scemama/quantum_package/src/BiInts'
make[5]: Entering directory `/home/scemama/quantum_package/src/BiInts'
make[5]: Leaving directory `/home/scemama/quantum_package/src/BiInts'
make[4]: Leaving directory `/home/scemama/quantum_package/src/BiInts'
cd Bitmask ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[4]: Entering directory `/home/scemama/quantum_package/src/Bitmask'
make[5]: Entering directory `/home/scemama/quantum_package/src/Bitmask'
make[5]: Leaving directory `/home/scemama/quantum_package/src/Bitmask'
make[4]: Leaving directory `/home/scemama/quantum_package/src/Bitmask'
cd Dets ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[4]: Entering directory `/home/scemama/quantum_package/src/Dets'
make[5]: Entering directory `/home/scemama/quantum_package/src/Dets'
make[5]: Leaving directory `/home/scemama/quantum_package/src/Dets'
make[4]: Leaving directory `/home/scemama/quantum_package/src/Dets'
cd Electrons ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[4]: Entering directory `/home/scemama/quantum_package/src/Electrons'
make[5]: Entering directory `/home/scemama/quantum_package/src/Electrons'
make[5]: Leaving directory `/home/scemama/quantum_package/src/Electrons'
make[4]: Leaving directory `/home/scemama/quantum_package/src/Electrons'
cd Ezfio_files ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[4]: Entering directory `/home/scemama/quantum_package/src/Ezfio_files'
make[5]: Entering directory `/home/scemama/quantum_package/src/Ezfio_files'
make[5]: Leaving directory `/home/scemama/quantum_package/src/Ezfio_files'
make[4]: Leaving directory `/home/scemama/quantum_package/src/Ezfio_files'
cd Full_CI ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[4]: Entering directory `/home/scemama/quantum_package/src/Full_CI'
make[5]: Entering directory `/home/scemama/quantum_package/src/Full_CI'
make[5]: Leaving directory `/home/scemama/quantum_package/src/Full_CI'
make[4]: Leaving directory `/home/scemama/quantum_package/src/Full_CI'
cd Generators_full ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[4]: Entering directory `/home/scemama/quantum_package/src/Generators_full'
make[5]: Entering directory `/home/scemama/quantum_package/src/Generators_full'
make[5]: Leaving directory `/home/scemama/quantum_package/src/Generators_full'
make[4]: Leaving directory `/home/scemama/quantum_package/src/Generators_full'
cd Hartree_Fock ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[4]: Entering directory `/home/scemama/quantum_package/src/Hartree_Fock'
make[5]: Entering directory `/home/scemama/quantum_package/src/Hartree_Fock'
make[5]: Leaving directory `/home/scemama/quantum_package/src/Hartree_Fock'
make[4]: Leaving directory `/home/scemama/quantum_package/src/Hartree_Fock'
cd MOGuess ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[4]: Entering directory `/home/scemama/quantum_package/src/MOGuess'
make[5]: Entering directory `/home/scemama/quantum_package/src/MOGuess'
make[5]: Leaving directory `/home/scemama/quantum_package/src/MOGuess'
make[4]: Leaving directory `/home/scemama/quantum_package/src/MOGuess'
cd MonoInts ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[4]: Entering directory `/home/scemama/quantum_package/src/MonoInts'
make[5]: Entering directory `/home/scemama/quantum_package/src/MonoInts'
make[5]: Leaving directory `/home/scemama/quantum_package/src/MonoInts'
make[4]: Leaving directory `/home/scemama/quantum_package/src/MonoInts'
cd MOs ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[4]: Entering directory `/home/scemama/quantum_package/src/MOs'
make[5]: Entering directory `/home/scemama/quantum_package/src/MOs'
make[5]: Leaving directory `/home/scemama/quantum_package/src/MOs'
make[4]: Leaving directory `/home/scemama/quantum_package/src/MOs'
cd Nuclei ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[4]: Entering directory `/home/scemama/quantum_package/src/Nuclei'
make[5]: Entering directory `/home/scemama/quantum_package/src/Nuclei'
make[5]: Leaving directory `/home/scemama/quantum_package/src/Nuclei'
make[4]: Leaving directory `/home/scemama/quantum_package/src/Nuclei'
cd Output ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[4]: Entering directory `/home/scemama/quantum_package/src/Output'
make[5]: Entering directory `/home/scemama/quantum_package/src/Output'
make[5]: Leaving directory `/home/scemama/quantum_package/src/Output'
make[4]: Leaving directory `/home/scemama/quantum_package/src/Output'
cd Selectors_full ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[4]: Entering directory `/home/scemama/quantum_package/src/Selectors_full'
make[5]: Entering directory `/home/scemama/quantum_package/src/Selectors_full'
make[5]: Leaving directory `/home/scemama/quantum_package/src/Selectors_full'
make[4]: Leaving directory `/home/scemama/quantum_package/src/Selectors_full'
cd Utils ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[4]: Entering directory `/home/scemama/quantum_package/src/Utils'
make[5]: Entering directory `/home/scemama/quantum_package/src/Utils'
make[5]: Leaving directory `/home/scemama/quantum_package/src/Utils'
make[4]: Leaving directory `/home/scemama/quantum_package/src/Utils'
cd Molden ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[4]: Entering directory `/home/scemama/quantum_package/src/Molden'
make[5]: Entering directory `/home/scemama/quantum_package/src/Molden'
make[5]: Leaving directory `/home/scemama/quantum_package/src/Molden'
make[4]: Leaving directory `/home/scemama/quantum_package/src/Molden'
rm -f executables ; \
	for EXE in $(find /home/scemama/quantum_package/src -perm /u+x -type f | grep -e "/home/scemama/quantum_package/src/[^/]*/[^/]*$" |sort ) ; \
	  do printf "%-30s %s\n" $(basename $EXE) $EXE | sed "s|/home/scemama/quantum_package|\$QPACKAGE_ROOT|g" >> executables ;\
	done
make[3]: Leaving directory `/home/scemama/quantum_package/src'
mv /home/scemama/quantum_package/src/executables .
make[2]: Leaving directory `/home/scemama/quantum_package/data'
rm -f -- qp_basis_clean
ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt qp_basis_clean.native -use-ocamlfind
# No parallelism done
ln -s qp_basis_clean.native qp_basis_clean
rm -f -- qp_create_ezfio_from_xyz
ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt qp_create_ezfio_from_xyz.native -use-ocamlfind
# No parallelism done
ln -s qp_create_ezfio_from_xyz.native qp_create_ezfio_from_xyz
rm -f -- qp_edit
ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt qp_edit.native -use-ocamlfind
# No parallelism done
ln -s qp_edit.native qp_edit
rm -f -- qp_print
ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt qp_print.native -use-ocamlfind
# No parallelism done
ln -s qp_print.native qp_print
rm -f -- qp_run
ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt qp_run.native -use-ocamlfind
# No parallelism done
ln -s qp_run.native qp_run
rm -f -- qp_set_ddci
ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt qp_set_ddci.native -use-ocamlfind
# No parallelism done
ln -s qp_set_ddci.native qp_set_ddci
rm -f -- qp_set_mo_class
ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt qp_set_mo_class.native -use-ocamlfind
# No parallelism done
ln -s qp_set_mo_class.native qp_set_mo_class
make[1]: Leaving directory `/home/scemama/quantum_package/ocaml'
Creating root of static directory
Copying binary files
/home/scemama/quantum_package
Copying dynamic libraries
Copying EMSL_Basis directory
Copying scripts directory
Creating quantum_package.rc
Creating the archive
Done : /home/scemama/quantum_package/quantum_package_static.tar.gz
 2015-01-16 00:48:09 +01:00
Anthony Scemama 9676f62674 A lot of cleaning. Removed CIS_dressed. 2015-01-15 14:00:00 +01:00
Anthony Scemama 1f9a128793 Added EMSL_local in qp_create.. 2015-01-12 16:59:07 +01:00
Anthony Scemama 8e219949b5 Documentation in qp_create_ezfio_from_xyz.ml 2015-01-11 15:31:26 +01:00
Anthony Scemama 555fba503e Repaired qp_run 2015-01-10 00:28:44 +01:00
Anthony Scemama 292261dc2a Added INSTALL.md 2015-01-09 23:52:44 +01:00
Anthony Scemama e93477c205 Better qp_edit.ml for errors in determinants 2015-01-08 00:19:51 +01:00
Anthony Scemama 2365aeb4da save energy in ezfio 2015-01-06 19:12:17 +01:00
Anthony Scemama e3fff202b8 Added MD5 key in AOs for check in MOs 2014-12-26 00:17:34 +01:00