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mirror of https://github.com/LCPQ/quantum_package synced 2024-11-05 13:43:57 +01:00
Commit Graph

1108 Commits

Author SHA1 Message Date
Emmanuel Giner
92dd252be0 added the All_singles module 2016-02-16 11:14:19 +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
Thomas Applencourt
3d12ee82da Merge pull request #137 from TApplencourt/master
Corected script qmcpack
2016-02-08 14:43:13 +01:00
TApplencourt
ad21a3b8ce Solve OpenMP segfault lock init 2016-02-08 09:49:40 +01:00
647d4ad6de Corrected bug with sperical guess 2016-02-04 23:33:40 +01:00
6e6a8ac82a Corrected bug in spherical guess MOs 2016-02-04 10:56:39 +01:00
8a566b1e63 Implemented Spherical AOs 2016-01-27 00:19:08 +01:00
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
fa2187fea0 Corrected again bug for 64th MO 2016-01-26 01:08:07 +01:00
42b0f7ed13 Pseudo is set by ocaml functions 2016-01-25 22:45:23 +01:00
a78852b96a Corrected bug in Slater rules (64th MO) 2016-01-25 22:17:55 +01:00
ae9599c601 Added qmcpack module 2016-01-19 17:06:57 +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
06cada2d92 Minor changes in tests 2016-01-06 20:53:40 +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
Yann Garniron
aa6d4c23a5 cleaning 2016-01-03 10:07:03 +01:00
97a966df04 Threshold in MO transformation 2016-01-02 22:04:24 +01:00
1e15ebd70b Changed default threshold for HF and davidson 2016-01-02 22:02:24 +01:00
Yann Garniron
16135a7248 reduced RAM requirement 2016-01-01 11:47:17 +01:00
Yann Garniron
e207c1d51a subroutine merdge 2015-12-18 16:19:09 +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
6cd35b90bf thr 2015-12-11 15:32:05 +01:00
ffaa461afc Added thresh to constants 2015-12-11 14:52:29 +01:00
13857ccebe Using normalized atomic basis functions now 2015-12-11 14:32:41 +01:00
204984bdd8 Fixed AO integrals (reliable socket) 2015-12-09 23:20:34 +01:00
9661db8cf8 Updated bitmasks when the number of MOs is < ao_num 2015-12-09 21:21:03 +01:00
53ba951186 Added canonical orthogonalization and accelerated Tasks 2015-12-09 18:53:38 +01:00
6025113cbc Canonical orthonormalization 2015-12-09 10:18:12 +01:00
fe2531a5dd Add SVD in natural orbitals
Conflicts:
	src/Utils/LinearAlgebra.irp.f
2015-12-08 15:44:09 +01:00
b39ae633a4 1.d-4 threshold in orthonormalization 2015-12-08 15:43:36 +01:00
e85a5927a1 Natural orbitals using SVD 2015-12-08 13:24:43 +01:00
cc56ac8d3a Task Server 2015-12-07 22:05:41 +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
3a4b41257f Transposed arrays for pseudos 2015-12-02 00:32:04 +01:00
cf12806fc7 Forgot file 2015-12-01 16:45:41 +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
88c47b1f73 Trap linear dependencies in basis set 2015-11-27 10:30:50 +01:00
7f4634e49b Isolated SVD routine 2015-11-27 10:15:46 +01:00
61bcd8c103 Eigenvalues are now printed with the correct sign 2015-11-26 15:00:02 +01:00
47ac033293 Removed dead code in pseudopotentials 2015-11-26 14:54:40 +01:00
e8d5738b76 Merge eos:/users/p0510/caffarel/quantum_package 2015-11-25 18:08:40 +01:00
Michel Caffarel
6cad30269f Guess based on the overlap matrix of AOs to remove linear dependencies 2015-11-25 18:04:05 +01:00
985090e885 Static array sizes in integrals 2015-11-25 10:18:34 +01:00
afbdda0dab README 2015-11-25 03:05:49 +01:00
1254176e90 Prefetching in map_integrals 2015-11-25 03:02:19 +01:00
bef37a721c Filter_connected accelerated 2015-11-25 02:01:40 +01:00
d05c851ba6 cleaning 2015-11-25 01:08:31 +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
17b45ba194 Accelerated bitstring_to_list_ab 2015-11-21 00:32:58 +01:00
a3e12f3d33 Accelerated filter_connected_i_H_psi0 for large N_int 2015-11-20 22:43:34 +01:00
5d253ea84b Accelerated diag_h_mat_elem 2015-11-20 22:11:22 +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
cd4511e29b removed rogue line of code 2015-11-19 17:29:22 +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
40cf14a5e5 Memory bug also in S2 2015-11-18 00:29:52 +01:00
90c24d9dac Memory bug also in S2 2015-11-18 00:28:58 +01:00
029547820a Allocatable array instead of automatic array in Davidson 2015-11-18 00:18:18 +01:00
74bb562f40 Memory bug in Davidson corrected 2015-11-17 23:57:55 +01:00
d56c9dcb0f Option to add automatically dummy basis functions 2015-11-17 22:25:26 +01:00
635ff3dc02 Print correctly % in pseudo 2015-11-17 12:20:50 +01:00
8af721f452 Acelerated pseudo integrals 2015-11-17 12:13:33 +01:00
4679023df9 Added Davidson threshold in EZFIO 2015-11-17 00:16:15 +01:00
b3d0c06209 Added integrals access benchmark 2015-11-17 00:16:00 +01:00
62a8253244 Introduced Schwartz screening in map_get 2015-11-16 22:08:36 +01:00
1e336aeca1 Added Schwartz in AOs 2015-11-16 20:13:06 +01:00
6a640567e8 Davidson optimization 2015-11-13 17:36:29 +01:00
b7e20b3493 Corrected mysterious openmp bug 2015-11-13 13:38:42 +01:00
66e1ef316d Barrier is not implicit after OMP_SINGLE 2015-11-13 13:22:25 +01:00
e033596481 Corrected Hartree-Fock MOs when not converged 2015-11-13 10:51:03 +01:00
bc0d6624ac If associated 2015-11-12 01:12:24 +01:00
1e15823494 Added guess_lowest_state 2015-11-12 01:08:04 +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
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
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
5470e05913 Added target_pt2_qmc 2015-10-19 17:28:08 +02:00
adbfd7c90e bit_kind 2015-10-17 16:19:50 +02:00
e01ac55470 Bug in pseudo 2015-10-17 15:01:15 +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
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
21f18406b7 Integrals goind from Write to Read 2015-09-22 13:42:23 +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
13ce974ee4 Corrected bug to read/write ao integrals 2015-09-19 15:05:28 +02:00
c910257927 Tests OK again. 2015-09-19 02:00:26 +02:00
ff2a0330d7 Compiles now 2015-09-19 01:53:23 +02:00
979aa6a793 Bug in get_excitation_degree_vector 2015-09-19 01:37:44 +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
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
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
ed7d11bf04 Fixed Davdison broken in previous commit 2015-07-28 19:00:26 +02:00
01699dd0c1 i_H_j_phase_out missing in previous commit 2015-07-28 18:57:43 +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
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
c6e67d0df7 Merge OK 2015-07-24 11:48:56 +02:00
95cf564898 Lowercase in ocaml 2015-07-24 11:23:54 +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
Thomas Applencourt
582c608b3e REMOVE EZFIO_FILE/REAMD.rst 2015-07-16 15:50:26 +02:00
Thomas Applencourt
99444757b1 Epic merge for the doc... 2015-07-16 15:44:51 +02:00
Thomas Applencourt
ec9bb7fad8 Remove README.rst in Ezfio_file 2015-07-16 15:22:29 +02:00
Thomas Applencourt
d067773d3a Fix coherency 2015-07-16 15:20:31 +02:00
Thomas Applencourt
e195685c4b Going back to png 2015-07-16 14:25:20 +02:00
Thomas Applencourt
aa2166bf1e Beter error handler 2015-07-16 12:15:07 +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
Manu
a08101a3b7 Pull ok 2015-07-15 14:04:56 +02:00
Manu
0b3f0e4af6 Trying to pull 2015-07-15 14:02:13 +02:00
Manu
69250d7a2e Minor modiffs 2015-07-15 14:01:06 +02:00
Thomas Applencourt
447b3b3523 Merge pull request #95 from TApplencourt/master
New travis
2015-07-15 13:25:46 +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
Emmanuel Giner
d9ebed61db Merge pull request #2 from scemama/master
MRCC utils
2015-07-13 18:31:05 +02:00
05124ab5d4 Cleaned MRCC in MRCC_Utils 2015-07-13 18:00:38 +02:00
Manu
cc89da9db3 minor modiff in bitmasks.irp.f 2015-07-13 14:55:06 +02:00
70423eb4f0 Corrected bug for CO2 in pseudopotentials 2015-07-07 16:25:17 +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
0aff5aa468 Pseudo-Corrected NaN in pseudo-potentials 2015-07-03 15:42:12 +02:00
Thomas Applencourt
cccc90ea1e Re add EZFIO_file/README.rst 2015-07-03 15:40:25 +02:00
Thomas Applencourt
23f03e252e Fix #92 2015-07-03 15:07:24 +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
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
Thomas Applencourt
ef82cdf124 Remove 100 ligne, now generated by AO_Basis/EZFIO.cfg 2015-07-03 10:35:17 +02:00
Thomas Applencourt
5b24f53ab6 Workaround for ezfio bug 2015-07-02 18:51:08 +02:00
Thomas Applencourt
a94d3e0e95 AO provider 2015-07-02 16:52:34 +02:00
Thomas Applencourt
19ec3a7d3c Move electrons_ezfio.confing into EZFIO.cfg 2015-07-02 16:00:59 +02:00
Thomas Applencourt
30dcb63621 Move aos_ezfio.confing into EZFIO.cfg 2015-07-02 15:55:57 +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
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
Thomas Applencourt
22c5bea198 Fix cleaning module bug 2015-06-30 10:10:38 +02:00
Emmanuel Giner
b2617ea7fd Merge pull request #1 from LCPQ/master
Update before merge
2015-06-29 11:19:39 +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
ff8746c269 Fix bug with 2 provider for mo_label 2015-06-25 10:20:36 +02:00
Thomas Applencourt
17526b3d53 Fix tag in readme 2015-06-24 12:25:19 +02:00
Thomas Applencourt
95c7861cbc Fix #82 2015-06-24 11:34:03 +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
ac37c2dab8 Workaround for IRP bug 2015-06-24 09:02:22 +02:00
Thomas Applencourt
9dc586364d Remove file 2015-06-23 18:00:03 +02:00
Thomas Applencourt
b3676c43d0 OK 2015-06-23 14:19:54 +02:00
Thomas Applencourt
45054db18e Remove ezfio_config 2015-06-23 14:07:03 +02:00
0cae555dc1 Cleaned aux_basis bug 2015-06-22 10:44:18 +02:00
b0515ac93e qp_root tmp directory 2015-06-22 10:22:00 +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
6a91e63cf3 Move into plugins 2015-06-17 18:23:56 +02:00
Thomas Applencourt
a0fada5676 Add suport of symlink in src 2015-06-17 18:16:14 +02:00
Thomas Applencourt
65085df038 Maj doc 2015-06-17 16:16:03 +02:00
96a16cc46e Little changes 2015-06-11 16:25:35 +02:00
Thomas Applencourt
fbed320e83 Working ninja 2015-06-10 18:16:29 +02:00
Thomas Applencourt
c63f2117cf We can ninja in a module now 2015-06-10 15:46:04 +02:00
0a72c3af4c Minor changes 2015-06-09 11:15:56 +02:00
Thomas Applencourt
e0f360084e QPACKAGE_ROOT => QP_ROOT =D 2015-06-08 14:49:10 +02:00
Thomas Applencourt
58b683ea81 Fix import 2015-06-04 17:37:43 +02:00
Thomas Applencourt
62ef20c607 Cleaning but qp_ninja is now long... 2015-06-04 17:01:50 +02:00
Thomas Applencourt
2ecacdd18e Realy fix the readme... Maybe to mush 2015-06-04 12:15:54 +02:00
Thomas Applencourt
23921b3e08 Add mising tree 2015-06-04 12:10:48 +02:00
Thomas Applencourt
30df5835a1 update_readme.py and so one 2015-06-04 12:09:28 +02:00
Thomas Applencourt
81ca7f2545 Remove ASSUMPTIONS.rst. Put it direcly in README.rst 2015-06-04 11:17:01 +02:00
Thomas Applencourt
62595e5f25 Remove NEEDCHILDREN,inlcude and lib dir And move unit_test 2015-06-04 10:53:43 +02:00
Thomas Applencourt
6465b8e9fd Set_ezfio_module_energy for DDCI and CAS_SD and and a COMPILE_RUN.md tutorial 2015-06-03 18:33:35 +02:00
Thomas Applencourt
be114d1d88 BYE BYE MAKEFILE ninja ! 2015-06-03 17:52:41 +02:00
Thomas Applencourt
c63cbab3ee Fix include 2015-06-03 15:32:43 +02:00
Thomas Applencourt
e99034d3f9 Try to merge... 2015-06-03 14:03:11 +02:00
Thomas Applencourt
515020863c Add missing tree 2015-06-03 13:52:38 +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
e4942942eb Repaired Travis 2015-05-28 13:18:34 +02:00
Thomas Applencourt
5f0883c05c Fix cache_compile.py and ninja make all the binary 2015-05-28 12:03:14 +02:00
0267780a19 Compiles with IRPF90/ninja 2015-05-28 01:22:02 +02:00
Thomas Applencourt
ba49beff36 Remove makefile.depend dependancy ! 2015-05-27 11:02:13 +02:00
80210ba8cc Repaired travis 2015-05-27 00:55:29 +02:00
23a8215da3 Updated pseudo_grid 2015-05-26 23:35:35 +02:00
1e12737e0e Changed pseudo_ao in EZFIO 2015-05-26 21:37:17 +02:00
Thomas Applencourt
af1acde61f Add Update_readme to ninja 2015-05-26 17:43:43 +02:00
Thomas Applencourt
9746c6df28 Add ninja instaler, First try travis 2015-05-26 10:42:21 +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
54a1487abb Travis didn't compile 2015-05-21 11:41:10 +02:00
Thomas Applencourt
c392599f84 Still working on ninja 2015-05-21 11:30:15 +02:00
23e3f5c5e8 Forgot file 2015-05-21 10:58:55 +02:00
e50e967018 Added Davidson in MRCC 2015-05-21 10:15:13 +02:00
Thomas Applencourt
b91e0048df Add cache for the fortran 2015-05-20 16:01:41 +02:00
Thomas Applencourt
de5a05377a Add ninja.build generator 2015-05-18 12:12:44 +02:00
Thomas Applencourt
538dfff980 New Working (maybe?) makefile 2015-05-15 16:30:43 +02:00
7c0fd00c1f Added module DensityFit 2015-05-13 22:53:26 +02:00
Thomas Applencourt
6e182577e3 Cleaning makefile 2015-05-13 18:15:01 +02:00
Thomas Applencourt
4ce217a354 n_det_max in in dets, and PT2_max and var_pt2_max are in Perturbation. Delete all the multiple occurance 2015-05-12 15:14:54 +02:00
Thomas Applencourt
1157baa8e3 Fix a dependancy when disosiate bielec_integral and mono_elec 2015-05-12 11:55:52 +02:00
Thomas Applencourt
6d8004e723 Change Bielec_integrals => Integrals_Bielec 2015-05-12 11:30:05 +02:00
Thomas Applencourt
f628bdee18 Rename MonoInts into Integrals_Monoelec 2015-05-12 11:05:07 +02:00
Thomas Applencourt
1a634b4ed2 Change image name, add image in README.rst, and add Graphviz in dependancy 2015-05-12 10:39:49 +02:00
Thomas Applencourt
5777753d6b Add all.png to git 2015-05-12 10:05:20 +02:00
e438d8582b Removed Output module 2015-05-11 19:41:56 +02:00
3d91adf84b CLeaning pseudos 2015-05-11 17:58:42 +02:00
0c9d9b50dd Move do_pseudo 2015-05-11 15:50:39 +02:00
71a43d2ed1 Split Vloc/Vnon_loc 2015-05-11 15:33:08 +02:00
e34c22adc2 Merge branch 'TApplencourt-master' 2015-05-11 15:06:23 +02:00
e82be2bcd9 Reset pot_ao_ints.f 2015-05-11 15:06:22 +02:00
4d82bd5fe8 Split pseudo in local/non-local 2015-05-11 14:54:43 +02:00
Thomas Applencourt
78bbef97fc Add missing file 2015-05-11 14:45:37 +02:00
Thomas Applencourt
4a45182ff7 Put pseudo in pseudo and add suport for SIZE un ezfio.cfg 2015-05-11 14:40:55 +02:00
Thomas Applencourt
02cfbc8a8d Merge branch 'master' of github.com:TApplencourt/quantum_package 2015-05-07 16:22:42 +02:00
Thomas Applencourt
dd93830594 Merge pull request #14 from scemama/master
Merger with scemama
2015-05-07 16:37:46 +02:00
Thomas Applencourt
8147c04a21 Remove warning print for convergance 2015-05-07 15:41:59 +02:00
Thomas Applencourt
2ec05fd08d Remove overflow and 400% acceleration 2015-05-07 15:30:38 +02:00
0a1ba724aa Fixed bugs 2015-05-06 18:26:36 +02:00
8ee7b87954 Removed print 2015-05-06 17:02:59 +02:00
d6ec67e840 Fixed Full CAS-SD 2015-05-06 17:01:45 +02:00
bfddb4f9d9 Added EZFIO.cfg and s2_eig test in diag 2015-05-06 15:05:08 +02:00
Thomas Applencourt
9452013782 More clarity 2015-05-05 21:01:23 +02:00
Thomas Applencourt
bd95f3f86e Gain a Major 50% in int integral 2015-05-05 19:58:33 +02:00
Thomas Applencourt
17155b5ec1 Optimise a litle the pseudo(10-20%) 2015-05-05 19:13:32 +02:00
Thomas Applencourt
92258bb7a3 Remove test_int useless function 2015-05-05 16:00:35 +02:00
Thomas Applencourt
c1c684b0e7 >50% acceleration of int.f90 2015-05-05 15:40:23 +02:00
Thomas Applencourt
db8f905b98 Integration with the new code 2015-05-05 13:39:11 +02:00
Thomas Applencourt
eeb60de46d solve overflow error in int.f90 for the pseudo 2015-05-05 11:56:37 +02:00
7fa6c5f607 Equations in LaTeX format in pseudo 2015-05-05 11:44:04 +02:00
Thomas Applencourt
7ccfee69a5 Add qp_utils.py for cache decorator, remove pickl in ei_handler.py 2015-05-05 11:05:27 +02:00
Thomas Applencourt
ad3d6317b2 Add Pseudo Unit Test for SO2 2015-05-05 10:28:04 +02:00
3b30e4fa4a Fixed PATH error 2015-05-04 19:44:09 +02:00
ac285a09d9 Merge branch 'master' of github.com:scemama/quantum_package 2015-05-04 19:24:25 +02:00
Thomas Applencourt
1a9ced8f25 Merge with ao_normalized_ordered_.... 2015-05-04 19:05:28 +02:00
Thomas Applencourt
d916fb0b1b Fix NEEDED_MODULE and qp_create_module 2015-05-04 17:30:48 +02:00
Thomas Applencourt
c283e6b688 Change create_module.sh into qp_create_module.sh and so on 2015-05-04 16:03:38 +02:00
Thomas Applencourt
df086e5edd Remove check_dependencies.sh, is no handle by module_handler.py 2015-05-04 15:53:42 +02:00
b2a6161083 No more SVD in spindeterminants 2015-05-04 15:20:14 +02:00
Thomas Applencourt
fdc415b4a2 Rename only_children... into module_handler.py 2015-05-04 15:03:53 +02:00
Thomas Applencourt
6316d5a1fd Cleaning only_children_to_all_genealogy.py 2015-05-04 10:30:22 +02:00
Thomas Applencourt
cdc9f46428 Suport pseudo in qp_create 2015-05-02 14:50:23 +02:00
Thomas Applencourt
b1ab3c5ce4 Add EZFIO.cfg for Pseudo_integrals 2015-05-02 13:53:45 +02:00
Thomas Applencourt
e5096621f2 Fix set_pseudo_integrals_do_pseudo = False in test 2015-05-02 13:29:57 +02:00
Thomas Applencourt
a531fa6b29 Add Pseudo_integrals folder 2015-05-02 12:58:21 +02:00
Thomas Applencourt
af52b1c4c3 Fix merge issue 2015-05-01 10:37:05 +02:00
Thomas Applencourt
acb6b7b16a Add NEED_CHILDREN_MODULE to replace NEEDED_MODULES 2015-04-30 18:56:04 +02:00
Thomas Applencourt
5d29f3c8d9 Put prepare_ezfio.sh in ezfio_interface/ 2015-04-30 14:27:32 +02:00
Thomas Applencourt
281dd89c25 Move create script into create folder 2015-04-30 14:10:41 +02:00
Thomas Applencourt
1938425cfe Add a return condition for kmax=1, lmax=1 and v_kl=0.d0 in vpseudo 2015-04-28 18:12:16 +02:00
Thomas Applencourt
be4db7c56d delete the **** parameters 2015-04-28 17:18:19 +02:00
Thomas Applencourt
185616f7e3 Add capitzalise to EZFIO_convert_output for consitenciy 2015-04-28 14:03:44 +02:00
14d59648af Changed ao_coef to ao_coef_normalized_ordered 2015-04-25 01:10:02 +02:00
Thomas Applencourt
0199837d2c Merging... 2015-04-21 17:51:30 +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
cda3a5ee9c Working ! 2015-04-21 17:43:03 +02:00
Thomas Applencourt
fbab2d613e New version of int.f90 for big alpha but not to much 2015-04-21 10:23:03 +02:00
Thomas Applencourt
bf997c5583 Add all the mising file... 2015-04-20 18:42:52 +02:00
Thomas Applencourt
8054b1e58a New version of int.f90 for big alpha but not to much 2015-04-20 17:17:36 +02:00
Thomas Applencourt
3e2a3dfe0e Put ezfio_filanme in output_ 2015-04-20 15:41:19 +02:00
Thomas Applencourt
3b59fca0c7 Add EZFIO.cfg in determinants 2015-04-20 15:20:38 +02:00
Thomas Applencourt
78d42e2455 Add ezfio_dir to optional keyword in EZFIO.cfg 2015-04-20 09:48:38 +02:00
Thomas Applencourt
db558258b2 Remove WILL be DELETED and change ezfio_with_default in concequance 2015-04-20 09:11:12 +02:00
030c89b957 Solved True/true problem 2015-04-19 16:45:31 +02:00
Thomas Applencourt
1fc1124d95 Remove open mp and add tmp array 2015-04-16 09:41:16 +02:00
Thomas Applencourt
b964301fd6 Put all the same size and allocate in int.f90 2015-04-14 16:14:58 +02:00
Thomas Applencourt
4a82305042 Print debug for n !! 2015-04-14 09:26:58 +02:00
2b4f760e34 Accelerated spindeterminants 2015-04-14 02:00:58 +02:00
Anthony Scemama
38716d2e88 Merge pull request #7 from LCPQ/master
Merge with V2
2015-04-13 23:50:51 +02:00
Thomas Applencourt
79ee1f5a08 Working for the LOCAL part of NaCl 2015-04-13 18:50:37 +02:00
Thomas Applencourt
268b252e11 Working for Li2 but with **WARNING** bad convergence in int_prod_bessel 2015-04-13 18:38:46 +02:00
Thomas Applencourt
25f3b2ee01 Working for Li2 but with **WARNING** bad convergence in int_prod_bessel 2015-04-13 15:04:27 +02:00
Thomas Applencourt
e07351c729 Pseduo readme 2015-04-13 13:36:01 +02:00
Thomas Applencourt
70de4546b8 Merge pull request #8 from TApplencourt/master
Merge
2015-04-13 13:44:22 +02:00
Thomas Applencourt
5947026af0 Fix update_README.py 2015-04-13 10:55:48 +02:00
Thomas Applencourt
e4b4871cb5 Remove fancy_type pickled when Make veryclean is call 2015-04-13 09:57:17 +02:00
Thomas Applencourt
92ce14a9b0 true -> True for the convention 2015-04-13 09:51:36 +02:00
38c10bd390 psi_svd_matrix built in parallel 2015-04-11 13:13:44 +02:00
7d7626df53 Cleaning 2015-04-10 19:32:35 +02:00
Thomas Applencourt
0e9f78d51d Merge #2 2015-04-10 18:13:06 +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
47d913a9ce Fixed CAS-SD 2015-04-10 17:26:07 +02:00
Thomas Applencourt
c1d69942c0 working bug ugly pot_ao_ints 2015-04-10 16:02:21 +02:00
6ac88cf789 Forgot file 2015-04-10 11:06:33 +02:00
44e4cbe4b3 Forgot file 2015-04-10 10:37:07 +02:00
Thomas Applencourt
1cb79a58a4 Realy ugly (need to use create_ez and set alpha and beta), but working 2015-04-10 09:43:28 +02:00
17126c779e Forgt EZFIO.cfg file 2015-04-10 00:45:09 +02:00
8bb2c8c898 Removed debug in connected_to_ref.irp.f 2015-04-10 00:44:12 +02:00
b5b211aaea MRCC is parallelized 2015-04-09 23:59:06 +02:00
0f2bdedb90 Moves psi_cas in Dets 2015-04-09 22:32:25 +02:00
99e63935d4 MRCC works 2015-04-09 21:46:37 +02:00
102bbb0b4f Lots of minor fixes 2015-04-09 21:46:28 +02:00
dd1a51af63 CAS-SD and CAS-SD selected 2015-04-09 10:57:15 +02:00
Thomas Applencourt
64ea60c727 Working Local 2015-04-07 16:59:42 +02:00
Thomas Applencourt
cca5ebc404 Move need.irp.f into MonoInts 2015-04-07 14:24:05 +02:00
dcd9310033 Solved problem with lowercases 2015-04-07 10:50:37 +02:00
Thomas Applencourt
ef65e3e513 New int.f90 working with A=B=C 2015-04-07 10:27:22 +02:00
9b2324ae51 Solved problem with lowercases 2015-04-07 10:17:38 +02:00
Thomas Applencourt
5240e59d40 Mv Pseudo in MonoInts 2015-04-07 08:48:10 +02:00
Thomas Applencourt
37e049ea1a Add ezfio support 2015-04-03 18:44:08 +02:00
fe3c2bb875 Minor changes 2015-04-03 14:26:14 +02:00
Thomas Applencourt
e5c2d5ee65 add michel routine 2015-04-03 13:34:27 +02:00
3a00a533f2 Merge branch 'master' of git://github.com/TApplencourt/quantum_package into TApplencourt-master 2015-04-03 12:39:03 +02:00
Thomas Applencourt
26e41d52a5 Fix conflicts 2015-04-02 15:04:18 +02:00
Thomas Applencourt
2a58db3f77 Fix conflicts 2015-04-02 15:03:30 +02:00
b797a9ed69 Merge branch 'master' of git://github.com/LCPQ/quantum_package
Conflicts:
	src/NEEDED_MODULES
2015-04-02 12:08:13 +02:00
Anthony Scemama
98f2454592 Merge pull request #3 from TApplencourt/master
BiInt => Bi_elec_integrales and many minor bug
2015-04-02 12:04:10 +02:00
2204bc4aba Corrected CAS-SD bug 2015-04-02 11:40:16 +02:00
c8c64a76ff Renamed psi_generators in psi_det_generators 2015-04-02 10:26:45 +02:00
a95adca2c7 Working on MRCC 2015-04-02 10:13:33 +02:00
Thomas Applencourt
1b6a3d74a1 Add print into output on cisd_sc2_selection.irp.f 2015-04-01 15:50:34 +02:00
Thomas Applencourt
780b0276ee Amelioration of unit test 2015-04-01 14:56:52 +02:00
Thomas Applencourt
88db8c9ae6 Add new type Disk_access (Read Write None) 2015-04-01 14:14:01 +02:00
ad75f3fd68 Working on MRCC 2015-04-01 13:23:02 +02:00
18b038e06d Corrected little bugs 2015-04-01 13:22:00 +02:00
Thomas Applencourt
855e839c35 '=' is not alowed in EZFIO.cfg. Ocaml bug 2015-03-31 11:45:18 +02:00
Thomas Applencourt
ba805c3d8e '=' is not alowed in EZFIO.cfg. Ocaml bug 2015-03-31 11:41:07 +02:00
Thomas Applencourt
0a8d393dbc BiInt => Bielec_integrals 2015-03-31 10:51:11 +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
Anthony Scemama
98da6c7a3e Merge pull request #2 from TApplencourt/master
Add EZFIO.cfg
2015-03-30 18:59:31 +02:00
Thomas Applencourt
ac7490635a Add EZFIO.cfg to ezfio_generate_ocaml 2015-03-30 17:36:39 +02:00
Thomas Applencourt
4c3803f383 Add mo_guess into EZFIO.cfg 2015-03-30 16:50:27 +02:00
Thomas Applencourt
96d69921ff Beter doc for ei_handler 2015-03-30 14:56:00 +02:00
Thomas Applencourt
580d2a26df Merge branch 'master' of github.com:TApplencourt/quantum_package 2015-03-30 11:59:36 +02:00
Thomas Applencourt
ed0aaefbea Merge pull request #3 from LCPQ/master
Merge
2015-03-30 12:13:02 +02:00
Thomas Applencourt
757b785f30 Fix unit_test 2015-03-30 11:47:56 +02:00
Thomas Applencourt
53f473cfae Add EZFIO.cfg to Hartree_fock 2015-03-30 11:17:09 +02:00
be8818538a Completed SVD ezfio for QMC=Chem 2015-03-28 00:15:09 +01:00
Thomas Applencourt
b281ab1248 Input need a default, not output ! 2015-03-27 16:56:35 +01:00
Thomas Applencourt
fe93782666 ei_handler write Input_full_ci.ml 2015-03-27 16:12:47 +01:00
3284b9d645 Added spindeterminants EZFIO routines 2015-03-27 13:38:44 +01:00
7679af0061 Improved Hartree-Fock convergence 2015-03-26 23:57:17 +01:00
ad3a1792a5 Corrected SegFault with ifort 2015-03-26 23:38:40 +01:00
Thomas Applencourt
9d27774df1 Cleaning of ezfio_generate_provider.py 2015-03-26 20:26:20 +01:00
a500848a8b Improved Ocaml makefile 2015-03-26 01:35:50 +01:00
951538a01d Merge branch 'master' of github.com:scemama/quantum_package
Conflicts:
	scripts/ezfio_interface.py
	scripts/install_ocaml.sh
2015-03-26 01:02:12 +01:00
cfb1aac932 Repaired QP 2015-03-26 00:44:37 +01:00
6b2496d0ed Lots of cleaning in scripts and Makefiles 2015-03-26 00:33:45 +01:00
Manu
72eb7905bb add the possibility to avoid the skip in the generators with the select_max criterion and add a full_ci_no_skip.irp.f that uses it 2015-03-25 22:41:49 +01:00
Thomas Applencourt
7332f5c655 INPORTANT
Add interface : output or interface : input in EZFIO.cfg
Update INSTALL.md
Clean ezfio_interface.py
2015-03-25 15:27:35 +01:00
Manu
07f47915e8 Merge branch 'master' of https://github.com/LCPQ/quantum_package 2015-03-25 12:10:50 +01:00
Manu
29143cbe0a Fixed bugs of DDCI 2015-03-25 12:06:50 +01:00
4e852bf9a5 Fixed EZFIO.cfg 2015-03-25 10:54:17 +01:00
8748e8e3f4 FOrgot EZFIO.cfg 2015-03-25 09:30:46 +01:00
a6367d4b57 Introduce ezfio_interface.py and EZFIO.cfg in Full_CI 2015-03-24 19:52:01 +01:00
85d611c1ba Compiles with gfortran. Closes #33 2015-03-24 09:39:13 +01:00
7015449031 Beginning work on CASINO interface 2015-03-23 17:18:48 +01:00
2b4c391c1d Cleaning of types in mo integrals 2015-03-22 20:48:37 +01:00
59045f3f73 Merge branch 'master' of github.com:LCPQ/quantum_package 2015-03-20 11:35:45 +01:00
a094629601 Added Huckel guess and fixed compatibility with new EMSL 2015-03-20 11:34:24 +01:00
Manu
3f001ce4cf corrected DDCI 2015-03-20 10:58:24 +01:00
695df46a77 Accelerated H_core guess O(N4) -> O(N3) 2015-03-20 09:03:50 +01:00
3205f83db0 Added SVD test program 2015-03-20 00:15:58 +01:00
f4fe3c4035 Added SVD providers and routines 2015-03-20 00:15:34 +01:00
5c957cf1f2 Merged eginer-master 2015-03-19 21:14:52 +01:00
39bf2889ce Removed memory bottleneck in CISD SC2 2015-03-19 14:08:26 +01:00
Manu
e700670de4 corrected NEEDED_MODULES in src 2015-03-18 13:16:53 +01:00
Manu
31dc7cc641 add create_excitations.irp.f 2015-03-18 11:38:55 +01:00
Manu
f5315414b0 Merge branch 'master' of https://github.com/LCPQ/quantum_package 2015-03-18 11:35:39 +01:00
Manu
6a6c197b9a updated NEEDED_MODULES in src repository 2015-03-18 11:35:16 +01:00
17d7bda91c Cleaned output of CISD SC2 2015-03-17 22:39:11 +01:00
3515cf953b Better estimated PT2 2015-03-16 18:30:38 +01:00
Manu
a4593d7e17 DDCI is working from scratch 2015-03-16 17:33:37 +01:00
Manu
1291270ee9 modified minor things in DDCI 2015-03-16 17:18:52 +01:00
Manu
0ac8bc5b0b add inact bitmask/virtual bitmasks and 2h-2p filter 2015-03-16 14:39:31 +01:00
487ec77613 Added CAS_SD and generators_CAS 2015-03-02 13:58:00 +01:00
b358afb610 Changed bitmask_reference to bitmask_cas 2015-03-02 12:06:31 +01:00
c6886056b3 Bitmasks documentation 2015-03-02 10:38:06 +01:00
7a71170f5f Bitmasks documentation 2015-03-02 10:32:04 +01:00
fa725b305e Bug when N_int > 4 corrected 2015-02-23 19:24:21 +01:00
b7beac4557 Added var_pt2_ratio program to stop at a constant ratio variational/(variational+PT2) 2015-02-23 12:37:43 +01:00
3530cb67d1 Bug when saving excited states solevd 2015-02-12 16:36:41 +01:00
8ad5ab45fc Bug in irpf90 installation 2015-01-19 16:37:29 +01:00
Anthony Scemama
aec0bc01e7 Update README.rst 2015-01-19 11:13:28 +01:00
f735a6f7c4 Added interface for NECI 2015-01-19 10:41:58 +01:00
b16f2a7e48 Minor changes 2015-01-19 10:38:07 +01:00
9676f62674 A lot of cleaning. Removed CIS_dressed. 2015-01-15 14:00:00 +01:00
17ee86908f make -j NPROC 2015-01-11 21:40:04 +01:00
32ce5e46d0 make compiles everything 2015-01-11 20:28:33 +01:00
d6e172ca4a Repaired SCF 2015-01-11 16:01:46 +01:00
292261dc2a Added INSTALL.md 2015-01-09 23:52:44 +01:00
Manu
134cefd8cc Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
	src/Dets/determinants.irp.f
	src/NEEDED_MODULES
2015-01-09 17:12:42 +01:00
Manu
04206f8d31 mend 2015-01-09 17:11:31 +01:00
Manu
28a733ef8d add primitive basis and correct NEEDED_MODULES 2015-01-09 16:58:24 +01:00
dc590f5bb5 Compiles again 2015-01-08 20:35:29 +01:00
0d5de32c29 Merge branch 'master' of github.com:LCPQ/quantum_package 2015-01-08 20:15:32 +01:00
Manu
c759078572 add ao_overlap.irp.f and NEEDED_MODULES for Molden 2015-01-08 16:22:19 +01:00
e93477c205 Better qp_edit.ml for errors in determinants 2015-01-08 00:19:51 +01:00
Manu
7f6e33b9be Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
	src/AOs/aos.irp.f
	src/Dets/determinants.irp.f
	src/NEEDED_MODULES
2015-01-07 18:05:09 +01:00
Manu
077816dfff Minor changes 2015-01-07 17:59:31 +01:00
Manu
0242bf9303 Molden interface 2015-01-07 16:52:58 +01:00
2365aeb4da save energy in ezfio 2015-01-06 19:12:17 +01:00
85cf60bc97 Do an H_core guess in Hartree-Fock is MOs don't exist 2015-01-04 22:29:19 +01:00
e3fff202b8 Added MD5 key in AOs for check in MOs 2014-12-26 00:17:34 +01:00
177c6722ac Added 6-31g_star basis set 2014-12-11 01:37:49 +01:00
c934814821 Correct again bug in occ_pattern 2014-12-10 16:06:50 +01:00
dce39c7dd1 Cleaning in determinants 2014-11-28 23:01:29 +01:00
4f630520d1 Added sorting with 3 1st electrons 2014-11-28 19:50:48 +01:00
94cb029ba6 Cleaning in determinants 2014-11-28 09:48:56 +01:00
47d8660402 Merge branch 'master' of github.com:LCPQ/quantum_package 2014-11-13 10:59:00 +01:00
19cf9deeb7 N_det-1 in bit_tmp 2014-11-13 10:58:23 +01:00
Manu
c8a24f1080 Merge branch 'master' of github.com:LCPQ/quantum_package 2014-11-13 10:43:30 +01:00
Manu
66ab8d5e2a Bug in bit_tmp 2014-11-13 10:43:26 +01:00
be4baee2e8 Now ocaml compiles again 2014-11-12 21:58:13 +01:00
Manu
5a49f18d65 Minor modifs 2014-11-12 14:26:57 +01:00
9fd9159f04 Update scripts for irpf90 and ezfio 2014-11-04 01:03:50 +01:00
ea1a4523c1 Added ~mo_tot_num in MO_number.of_int 2014-10-30 12:25:20 +01:00
b983563551 Corrected S^2 eigenfunction bug 2014-10-28 17:56:29 +01:00
82a285774c Bug in psi_det N_det psi_coef 2014-10-28 17:16:51 +01:00
523793d39f If external libs are missing (cryptokit), run 'make external_libs' in ocaml dir 2014-10-27 22:08:45 +01:00
adadc45efa Added lock on selection buffer 2014-10-27 15:33:22 +01:00
f95fee22bf Checking map_integrals.irp.f 2014-10-27 12:40:30 +01:00
Manu
4beca8f42d Starting work on DDCI 2014-10-24 19:28:54 +02:00
Thomas APPLENCOURT
ed977defac Write good format for the ezfio mo_classif 2014-10-22 09:59:50 +02:00
Thomas APPLENCOURT
410f564a04 Remove one useless if in N_det 2014-10-21 09:40:46 +02:00
7f76f8e2c6 Added Input_determinants.ml 2014-10-20 12:19:12 +02:00
fea8dfd891 Updated save_for_qmcchem (mo_classif) 2014-10-17 15:07:07 +02:00
fd5f3dfcff Logfactorial for binom 2014-10-16 23:13:38 +02:00
f79d6dd622 Optimized provides in if statements 2014-10-15 15:19:34 +02:00
8343697d6f Removed touch in copy_H_apply_buffer_to_wf 2014-10-15 14:06:47 +02:00
85709d2fd4 Eigenstate of S^2 OK 2014-10-15 10:08:00 +02:00
5119450119 Accelerated openmp selection 2014-10-14 17:30:30 +02:00
f18f96e76e Integrals AO not recalcaulated if not necessary 2014-10-10 14:59:03 +02:00
12d6f6a568 Added ocaml qp_run 2014-10-10 00:26:49 +02:00
c1d8e6d29a Corrected bug when reading basis set 2014-10-09 12:26:17 +02:00
Anthony Scemama
72c8a93249 Corrected NEEDED_MODULES 2014-10-09 10:36:29 +02:00
1f17af5306 NEEDS IRPF90 1.4.1 -- Cleaned all PROVIDEs 2014-10-08 23:24:55 +02:00
0ee2a47d2e Improved qpackage command 2014-10-08 23:06:47 +02:00
692eba018d Options n_states_diag in ezfio corrected 2014-10-08 13:14:51 +02:00
45d9331cd7 Merge branch 'master' of github.com:LCPQ/quantum_package 2014-10-08 12:00:45 +02:00
e7b81a11de Added qp_print.ml 2014-10-07 19:33:11 +02:00
Manu
590cc9574b Working on S^2 2014-10-07 16:23:19 +02:00
Manu
8718f5fd35 minor changes 2014-10-06 15:49:16 +02:00
0a8ebcfbd3 Test fock orb 2014-10-04 09:28:35 +02:00
34d81fc372 MO to AO and AO to MO subroutines 2014-10-03 15:24:04 +02:00
9a439a25ac Added progress bar 2014-10-02 01:06:13 +02:00
444c45a06b Forgot file 2014-10-01 21:00:57 +02:00
3cc8fca451 Fixed issue #12 2014-09-29 20:36:48 +02:00
609cc1b7a4 Accelerated AO integrals 2014-09-26 19:17:00 +02:00
9485610d5d Vector aligned accelerates AO integrals 2014-09-26 14:52:27 +02:00
79457c87fb 15% acceleration in AOs 2014-09-26 14:35:39 +02:00
1efb1c3687 Gained another 21% on AO integrals 2014-09-25 00:35:24 +02:00
56df7257af 35% acceleration of AO integrals 2014-09-24 17:53:52 +02:00
f99c4c16cf Small HF acceleration 2014-09-22 23:41:19 +02:00
466fb8eb50 Safer thresholds in integrals 2014-09-22 22:00:42 +02:00
8842c1ff76 Direct integral driven HF 2014-09-22 21:02:10 +02:00
636d6b2e0d Hartree-Fock is lightning fast 2014-09-22 20:19:56 +02:00
de866cf780 Merge branch 'master' into HF_accel 2014-09-22 18:26:56 +02:00
0f6cecccfa HF small Acceleration 2014-09-22 18:26:22 +02:00
eb25d52e22 Not working 2014-09-20 23:45:18 +02:00
3918134a4f Added Schrwartz screening 2014-09-19 11:35:53 +02:00
1316735589 Added key -> i,j,k,l function in maps 2014-09-19 11:32:45 +02:00
ef46f87bc6 Accelerated Hartree-Fock 2014-09-19 02:01:06 +02:00
0fb8c3b7ae xyz to ezfio works 2014-09-18 17:01:43 +02:00
Anthony Scemama
3c0bdc9572 Added truncate_wf 2014-09-17 12:27:04 +02:00
Anthony Scemama
9bce6b8a2e Added default for n_int in ocaml 2014-09-17 11:49:00 +02:00