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mirror of https://github.com/LCPQ/quantum_package synced 2024-12-29 15:45:51 +01:00
Commit Graph

933 Commits

Author SHA1 Message Date
TApplencourt
7c91cfbe52 qp -> qmcpack support now more than 64 MO for the det representation 2016-02-08 14:39:23 +01:00
TApplencourt
8c5338a081 Working MO git add plugins/qmcpack/qp_convert_qmcpack_to_ezfio.py! 2016-02-08 11:10:24 +01:00
TApplencourt
5d2434e19c qp_convert_qmcpack_from_ezfio -> qp_convert_qmcpack_to_ezfio 2016-02-08 09:03:00 +01:00
TApplencourt
33d70af2e5 Correct the qmcpack script 2016-02-04 18:50:40 +01:00
Thomas Applencourt
0dbd2ad08b Update qp_convert_qmcpack_from_ezfio.py 2016-02-03 17:46:14 +01:00
ccc061fbeb Introduced MR-CEPA. Not working yet 2016-01-28 14:50:24 +01:00
8a566b1e63 Implemented Spherical AOs 2016-01-27 00:19:08 +01:00
790e46f506 Moved Python script for qmcpack in qmcpack module 2016-01-26 15:08:09 +01:00
1bbb2d3e3d Repaired tests 2016-01-26 00:26:27 +01:00
ef81bcb0b4 Corrected 2016-01-19 17:35:32 +01:00
ae9599c601 Added qmcpack module 2016-01-19 17:06:57 +01:00
824c539800 Level shift was misplaced 2016-01-18 23:11:55 +01:00
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
b72c8a03f6 Improved tests 2016-01-05 01:04:52 +01:00
a38290cce4 Deterministic selection 2016-01-04 10:11:40 +01:00
Yann Garniron
389ad54e50 forgot some deallocates 2016-01-03 10:14:43 +01:00
Yann Garniron
aa6d4c23a5 cleaning 2016-01-03 10:07:03 +01:00
1e15ebd70b Changed default threshold for HF and davidson 2016-01-02 22:02:24 +01:00
26cc06de49 Renamed cisd_selection in cisd_selected 2016-01-02 21:59:03 +01:00
e4b86d9e2b Fixed MP2 and MP2 wf 2016-01-02 21:45:28 +01:00
Yann Garniron
16135a7248 reduced RAM requirement 2016-01-01 11:47:17 +01:00
Yann Garniron
d48ff4c00e removed merdge - buffer size = 8192 2015-12-30 11:35:06 +01:00
Yann Garniron
e207c1d51a subroutine merdge 2015-12-18 16:19:09 +01:00
Yann Garniron
0ffefd2f75 microlist for is_connected_to 2015-12-18 14:29:45 +01:00
Yann Garniron
97bc25183f bug in idx_microlist 2015-12-18 13:40:03 +01:00
Yann Garniron
3fd6e3c83b optimized 2015-12-18 12:07:49 +01:00
Yann Garniron
9a515ed0b6 better microlist 2015-12-17 22:06:57 +01:00
Yann Garniron
424682a7a1 apparently working microlist 2015-12-16 16:41:22 +01:00
Yann Garniron
786e2989d1 init microlist 2015-12-16 15:05:57 +01:00
9c94916ad1 Print error in configure for travis 2015-12-11 15:09:19 +01:00
53ba951186 Added canonical orthogonalization and accelerated Tasks 2015-12-09 18:53:38 +01:00
e85a5927a1 Natural orbitals using SVD 2015-12-08 13:24:43 +01:00
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
Yann Garniron
27748e81d5 some cleaning in MRCC_dress 2015-12-02 12:25:50 +01:00
garniron
3d98477522 Merge pull request #6 from LCPQ/master
merge with LCPQ
2015-12-02 12:21:45 +01:00
Yann Garniron
280d81deed bug in MRCC_dress 2015-12-02 11:59:01 +01:00
199d7ae0d8 Save wavefunction in CISD 2015-12-01 23:07:29 +01:00
2ea2bf2e36 Save wavefunction in CISD 2015-12-01 23:06:52 +01:00
94cf7c2b32 AO integrals with ZeroMQ 2015-12-01 16:32:01 +01:00
4f3c07f54e LinearAlgebra 2015-11-30 20:57:41 +01:00
6d05c72143 Added CAS-SCF module 2015-11-30 19:36:18 +01:00
1d58caea77 Corrected bug in CISD selected 2015-11-30 14:54:37 +01:00
dd78dd4324 Hartree-Fock with less MOs than AOs OK 2015-11-27 19:14:36 +01:00
e1e2a1d3e4 Corrected bug for large PT2 2015-11-27 15:20:15 +01:00
ad4dc469cc SCF works with non-square matrices 2015-11-27 11:48:12 +01:00
627d405e54 Default level shift is 0.5 au 2015-11-27 09:03:03 +01:00
61bcd8c103 Eigenvalues are now printed with the correct sign 2015-11-26 15:00:02 +01:00
e8d5738b76 Merge eos:/users/p0510/caffarel/quantum_package 2015-11-25 18:08:40 +01:00
8ca2815964 Added CAS+S 2015-11-25 11:49:42 +01:00
f0303feb7f Added EZFIO.cfg of MP2 module 2015-11-25 10:36:10 +01:00
afbdda0dab README 2015-11-25 03:05:49 +01:00
8176291618 Maybe repaired perturb_buffer_by_mono 2015-11-24 18:32:52 +01:00
3d7687e3c3 Accelerated diagonal element calculations in PT2 2015-11-24 17:01:09 +01:00
6cf3dcca0b Extended template for pt2 2015-11-24 11:40:49 +01:00
2a5cb23fd9 Added template for pt2_equations 2015-11-24 11:16:14 +01:00
007e234997 bitstring_to_list_ab 2015-11-20 19:51:56 +01:00
26d02019ed Added MP2 wave function 2015-11-20 13:03:15 +01:00
ecbaf5bd39 Changed i_H_psi to i_H_psi_minilist when minilist is used 2015-11-20 09:26:45 +01:00
9b03a9d2c7 Merge branch 'i_H_psi' of https://github.com/garniron/quantum_package into garniron-i_H_psi
Conflicts:
	config/gfortran.cfg
2015-11-20 01:11:19 +01:00
Yann Garniron
806d7be98b added is_connected_to 2015-11-19 21:20:43 +01:00
Yann Garniron
8a67f8e7d9 added create_minilist_find_previous 2015-11-19 20:57:44 +01:00
Yann Garniron
54ec552c14 simple untested minilist for all perturbations 2015-11-19 17:18:08 +01:00
Yann Garniron
132c74e60b minilist simple pour epstein 2x2 2015-11-19 15:06:56 +01:00
62a8253244 Introduced Schwartz screening in map_get 2015-11-16 22:08:36 +01:00
1d2631f7df Print in QMC 2015-11-16 20:14:25 +01:00
1e336aeca1 Added Schwartz in AOs 2015-11-16 20:13:06 +01:00
0c84015982 Added level shift in Hartree-Fock 2015-11-16 19:00:49 +01:00
e033596481 Corrected Hartree-Fock MOs when not converged 2015-11-13 10:51:03 +01:00
2e27f8bd37 openmp in qmcchem 2015-11-11 12:27:33 +01:00
garniron
150b0f3a13 Merge pull request #2 from LCPQ/master
merge with LCPQ
2015-11-09 10:49:43 +01:00
Yann Garniron
8f7487dee5 updated H_u_0 to match the method used in H_u_0_mrcc 2015-11-09 10:16:13 +01:00
60a13efccd Shells in README 2015-11-08 21:37:50 +01:00
696dcafed8 Update readme 2015-11-08 21:02:55 +01:00
ce147c719e Added missing EZFIO.cfg file in CISD 2015-11-07 11:29:06 +01:00
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
2d3ba8003b Accelerated CIPSI reducing buffers in generate_h_apply 2015-11-07 01:21:54 +01:00
Yann Garniron
a6163512e1 optimized minilist order 2015-11-05 15:05:19 +01:00
Yann Garniron
238a5d6dd6 removed some unused functions 2015-11-04 16:24:12 +01:00
Yann Garniron
c3bbbd60de corrected bug in H_u_0_mrcc and get_s2_u0 2015-11-04 11:37:13 +01:00
Yann Garniron
4eed037ecf corrected parallelism bug 2015-11-02 20:56:02 +01:00
Yann Garniron
67836776e1 optimized H_u_0_mrcc and get_s2_u0 - some unused functions commented out 2015-11-01 08:57:01 +01:00
Yann Garniron
3eec2f5683 det_connections removed - some useless functions commented out 2015-10-31 18:42:46 +01:00
Yann Garniron
1064e7470b no more connected_to_ref in mrcc_dress + cleaning 2015-10-29 11:40:11 +01:00
Yann Garniron
48c91aeda7 Merge branch 'master' of https://github.com/garniron/quantum_package
Conflicts:
	plugins/MRCC_Utils/README.rst
	plugins/MRCC_Utils/mrcc_dress.irp.f
	src/Determinants/README.rst
	src/Determinants/davidson.irp.f
2015-10-26 08:31:44 +01:00
Yann Garniron
cad30f56f9 connected_to_ref 2015-10-25 21:23:12 +01:00
Yann Garniron
d1c1ae8cb4 connected_to_ref 2015-10-23 17:10:04 +02:00
Yann Garniron
0232df92af Merging and update doc 2015-10-23 10:00:24 +02:00
Yann Garniron
acaa0c7636 Merging 2015-10-23 09:51:43 +02:00
Yann Garniron
47cc54f668 filter_connected_davidson sans proxy 2015-10-22 11:24:04 +02:00
Yann Garniron
9186be8c56 tri alpha/beta simple pour filter_connected_davidson 2015-10-22 11:10:20 +02:00
Yann Garniron
b6000270ca tri alpha/beta simple pour filter_connected_davidson 2015-10-21 15:50:15 +02:00
3916394328 Bug corrected 2015-10-19 20:14:47 +02:00
5470e05913 Added target_pt2_qmc 2015-10-19 17:28:08 +02:00
5409607372 Accelerated pseudopotentials 2015-10-17 02:19:36 +02:00
1363b436e3 Accelerated pseudopotentials 2015-10-16 14:33:57 +02:00
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
4af7cf1104 minilist simple pour mrcc_dress 2015-10-16 13:14:19 +02:00
Yann Garniron
bbbc72341a minilist primitive/tri par alpha en cours 2015-10-16 13:06:19 +02:00
57b9f1d0c2 Merge branch 'master' of github.com:scemama/quantum_package 2015-10-13 09:27:14 +02:00
dc3cfb9dbd English 2015-10-06 15:33:11 +02:00
f04e6619a5 Memory allocation bug in Huckel guess corrected 2015-09-22 13:35:42 +02:00
8b8946f1e3 OpenMP reduction bug for large systems solved 2015-09-22 13:05:42 +02:00
6476d432be Added EZFIO.cfg for CISD 2015-09-22 09:47:07 +02:00
3ca25bc422 Merge branch 'master' of lpqlx139:quantum_package 2015-09-22 09:36:41 +02:00
914e88e366 Cleaned gitignore 2015-09-22 09:36:31 +02:00
c910257927 Tests OK again. 2015-09-19 02:00:26 +02:00
f52e877f7c CISD save energy 2015-09-11 15:30:44 +02:00
a55b3cb651 Merged with Manu MRCC 2015-09-08 16:37:46 +02:00
2d493fe9c0 MRCC Manu 2015-09-08 15:29:05 +02:00
b7fd9bb101 threshold in mo_pseudo_grid for QMC 2015-07-31 18:53:43 +02:00
24faf493f3 Changed psi_svd into psi_bilinear 2015-07-30 16:05:28 +02:00
e23dba89ba Accelerated MRCC 2015-07-29 18:27:07 +02:00
e0c3507720 Amazing acceleration in MRCC 2015-07-29 17:36:51 +02:00
f06d8dc257 Accelerated get_excitation_degree_vector 2015-07-29 16:08:28 +02:00
7ef8ee171d Accelerated get_excitation_degree_vector 2015-07-29 15:35:01 +02:00
c042e5af0c openMP in MRCC_new and corected bug 2015-07-29 15:16:42 +02:00
01699dd0c1 i_H_j_phase_out missing in previous commit 2015-07-28 18:57:43 +02:00
eb0cc786ef Added needed files for module 2015-07-28 18:49:14 +02:00
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
Thomas Applencourt
006c28f4ee Fix error in doc path 2015-07-28 17:31:54 +02:00
Thomas Applencourt
1c35435ea6 Fixing doc in double 2015-07-28 17:18:45 +02:00
Thomas Applencourt
97c0dcf40b Fix qp_install_module 2015-07-28 17:02:00 +02:00
7e1dc45418 Minor changes 2015-07-28 16:58:41 +02:00
Thomas Applencourt
b97e337f4b Refortorisation of update_readme 2015-07-28 16:45:45 +02:00
Manu
608f1fd302 MRCC_Utils_new seems to work, but not sure 2015-07-28 16:41:02 +02:00
e39afd6c2c Corrected bug with missing README files 2015-07-25 00:26:00 +02:00
c6e67d0df7 Merge OK 2015-07-24 11:48:56 +02:00
Manu
83c8b0c3f8 Merge branch 'master' of github.com:eginer/quantum_package 2015-07-20 14:39:58 +02:00
Manu
3e3c0567e1 MRCC is ok with selected excitation operators 2015-07-20 14:19:11 +02:00
Manu
3d64bcd83a fixed bug in dressed_matrix 2015-07-20 13:35:38 +02:00
Thomas Applencourt
99444757b1 Epic merge for the doc... 2015-07-16 15:44:51 +02:00
Thomas Applencourt
e195685c4b Going back to png 2015-07-16 14:25:20 +02:00
Thomas Applencourt
740c746b9c Debuging travis 2015-07-16 10:49:25 +02:00
Thomas Applencourt
c7c9243c21 Fix README and graphiz 2015-07-16 10:40:57 +02:00
Emmanuel Giner
cd95492768 Merge pull request #3 from LCPQ/master
merge
2015-07-15 14:16:17 +02:00
Thomas Applencourt
447b3b3523 Merge pull request #95 from TApplencourt/master
New travis
2015-07-15 13:25:46 +02:00
Thomas Applencourt
b4c45f154a Maj .gitignore HF 2015-07-15 11:21:05 +02:00
Thomas Applencourt
7eee7cc36d Maj .gitignore HF 2015-07-15 11:17:00 +02:00
Thomas Applencourt
5bfc28b1f7 When uninstall module cleaning fist 2015-07-15 11:00:23 +02:00
b6d8531583 Accelerated S^2 2015-07-14 01:06:28 +02:00
4dbe5dcd5d read_wf has to be true for mrcc 2015-07-13 18:26:34 +02:00
0228909819 Renamed mrcc in mrcc_cassd 2015-07-13 18:05:19 +02:00
05124ab5d4 Cleaned MRCC in MRCC_Utils 2015-07-13 18:00:38 +02:00
Thomas Applencourt
63055bbbce Beter doc 2015-07-06 14:18:11 +02:00
58ada7058f Sort gitignore to avoid stupid conflicts 2015-07-04 00:11:06 +02:00
01418be1c7 Merge branch 'master' of https://github.com/eginer/quantum_package into eginer-master
Conflicts:
	ocaml/.gitignore
	plugins/CAS_SD/.gitignore
	plugins/CAS_SD/README.rst
	plugins/Full_CI/.gitignore
	plugins/Full_CI/README.rst
	plugins/Hartree_Fock/.gitignore
	plugins/MRCC/.gitignore
	plugins/MRCC/README.rst
	plugins/MRCC/mrcc_utils.irp.f
	plugins/Molden/.gitignore
	plugins/Molden/tree_dependency.png
	src/Determinants/.gitignore
	src/Determinants/README.rst
	src/Ezfio_files/README.rst
	src/Integrals_Monoelec/.gitignore
	src/MOGuess/.gitignore
2015-07-03 23:56:32 +02:00
Manu
12e81de1c7 MRCC converges with tiny matrixes 2015-07-03 19:19:44 +02:00
Manu
fb1e97ce1a bug in mrcc with tiny matrix for the dressing 2015-07-03 18:50:07 +02:00
0aff5aa468 Pseudo-Corrected NaN in pseudo-potentials 2015-07-03 15:42:12 +02:00
72dbdff2c6 Add truncate_wf in Determinants 2015-07-03 14:55:09 +02:00
cc744730db Cleaned MRCC 2015-07-03 14:42:55 +02:00
Thomas Applencourt
028b56d040 Remove Ezfio_files/README.rst to git. Change to many time 2015-07-03 14:32:22 +02:00
Thomas Applencourt
85c6ed2d12 Fix doc never remake 2015-07-03 13:37:10 +02:00
Thomas Applencourt
adc82bb35e Maj the doc for loc_cele 2015-07-03 12:40:48 +02:00
Thomas Applencourt
f93eeac8e2 Realy fix #84 2015-07-03 12:35:24 +02:00
Thomas Applencourt
e91c676dd6 Merge pull request #24 from LCPQ/master
Merge with eginer
2015-07-03 12:24:01 +02:00
Thomas Applencourt
3d37e2895d Merge pull request #90 from eginer/master
mrcc (var) is ok
2015-07-03 12:14:53 +02:00
Manu
517c1a14ac MRCC(Var) converges 2015-07-03 11:49:07 +02:00
Thomas Applencourt
c1d57e354f Rename in ddci 2015-07-03 11:03:12 +02:00
Thomas Applencourt
ef82cdf124 Remove 100 ligne, now generated by AO_Basis/EZFIO.cfg 2015-07-03 10:35:17 +02:00
Thomas Applencourt
a94d3e0e95 AO provider 2015-07-02 16:52:34 +02:00
Thomas Applencourt
a67fd36524 Add Casino module 2015-07-02 09:55:41 +02:00
Manu
39db434f63 MRCC(PT2) converges 2015-07-02 00:45:36 +02:00
66e7409980 QP_ROOT substitution in configure 2015-07-01 19:29:08 +02:00
fb8d11feac Merge branch 'master' of github.com:scemama/quantum_package 2015-07-01 19:16:55 +02:00
7dcc82c223 Merge branch 'master' of github.com:scemama/quantum_package 2015-06-30 10:46:53 +02:00
b3996d7b4d Minor changes 2015-06-30 10:46:50 +02:00
Thomas Applencourt
22c5bea198 Fix cleaning module bug 2015-06-30 10:10:38 +02:00
Manu
65466718b0 Fixed bug in NEEDED_... Molden 2015-06-29 11:45:54 +02:00
Emmanuel Giner
b2617ea7fd Merge pull request #1 from LCPQ/master
Update before merge
2015-06-29 11:19:39 +02:00
Manu
e89191d815 pouet 2015-06-29 11:15:47 +02:00
Manu
ee81a80368 Beginning the merge with qp old 2015-06-29 10:35:29 +02:00
Thomas Applencourt
39aca82195 Modify gitignore 2015-06-25 16:52:08 +02:00
Thomas Applencourt
84178ec68c Maj doc for CID 2015-06-25 10:34:53 +02:00
Thomas Applencourt
4205e42820 Fix maj tree 2015-06-24 10:51:49 +02:00
Thomas Applencourt
90bec251cb Rename module AOs MOs into {}_Basis 2015-06-24 10:32:12 +02:00
Thomas Applencourt
8accde8b19 Cleaning module_handler 2015-06-23 18:43:56 +02:00
01aeaffaf1 Merge branch 'master' of github.com:scemama/quantum_package
Conflicts:
	scripts/compilation/qp_create_ninja.py
2015-06-22 09:43:48 +02:00
Thomas Applencourt
93eafd009d Update the EZFIO.cfg with the new keyword 2015-06-18 15:04:44 +02:00
Thomas Applencourt
4708a2d93c Move densityfit for bad raison 2015-06-18 10:23:48 +02:00
Thomas Applencourt
dbbe9da571 First travis module 2015-06-17 19:00:31 +02:00
Thomas Applencourt
6a91e63cf3 Move into plugins 2015-06-17 18:23:56 +02:00