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mirror of https://github.com/LCPQ/quantum_package synced 2024-12-24 13:23:41 +01:00
Commit Graph

1168 Commits

Author SHA1 Message Date
243f46cbca Don't mix same spin symmetry with s2eig 2016-09-13 15:36:36 +02:00
Emmanuel Giner
0ebfef5233 new way works for the 1h2p 2016-09-11 13:13:46 +02:00
Emmanuel Giner
156cbbdb27 New way pt2 is ok for 2h1p 2016-09-10 16:51:09 +02:00
Emmanuel Giner
9a152ca037 Beginning new way for computing pt2 2016-09-10 12:32:33 +02:00
Anthony Scemama
5610a2f2c2 Merge pull request #37 from garniron/fci_integral
Fci integral
2016-09-09 19:38:31 +02:00
84f8556d8d Reverted davidson 2016-09-08 22:42:16 +02:00
21a9b30d2d Added Zmatrix module 2016-09-08 22:40:58 +02:00
Emmanuel Giner
d5a76190ca Good Dyall Hamiltonian 2016-09-07 14:49:52 +02:00
Yann Garniron
18084047e4 compiles - does not work 2016-09-05 17:16:09 +02:00
Emmanuel Giner
dbf894a99a mrpt new with multi state version 2016-09-01 17:43:33 +02:00
Yann Garniron
db3c8bb87b init - not working 2016-09-01 14:43:13 +02:00
Emmanuel Giner
6ebeae0a10 MRPT2 new with separated classes 2016-08-30 18:10:44 +02:00
Emmanuel Giner
8aebbd02cc New PT2 with dressed matrix is working on H2 2016-08-30 14:10:52 +02:00
Emmanuel Giner
0075d01bd9 New perturbation theory is working 2016-08-26 18:00:49 +02:00
Emmanuel Giner
78254c68c9 Formally finished to code the MRPT_Utils 2016-08-24 16:43:01 +02:00
732fa657f0 pseudo 2016-08-05 23:51:24 +02:00
807c7b8ce6 Lambda-free MRCC now works 2016-08-05 17:53:20 +02:00
8b530a6db6 Added PT2 to FCI ZMQ 2016-08-04 15:15:14 +02:00
eb15a392be No more davidson on clients 2016-08-01 23:08:22 +02:00
2dd38c0bdb Corrected linger bug 2016-08-01 20:31:23 +02:00
36a6bd01c6 Removed prints 2016-08-01 20:03:46 +02:00
Yann Garniron
3bd401513d Bugs 2016-08-01 17:15:03 +02:00
Yann Garniron
8da0509c5e Massively parallel selection 2016-08-01 16:05:40 +02:00
garniron
b3df66cd89 Merge pull request #16 from scemama/develop
Develop
2016-07-29 10:50:02 +02:00
42a5b96b0d Added Energy to qp_run 2016-07-28 18:53:24 +02:00
Yann Garniron
e2e28fb301 merge with scemama/develop 2016-07-27 16:06:44 +02:00
f1d5782aef Little optimizations 2016-07-27 14:05:51 +02:00
e681b7c37d task server with pub socket 2016-07-26 18:29:52 +02:00
91e412c783 Optim pseudos 2016-07-25 21:00:27 +02:00
Yann Garniron
03958d15a4 experimental - reversed past and futur 2016-07-21 15:28:22 +02:00
Yann Garniron
59ace2439e in progress - define number of determinants to add 2016-07-19 10:15:26 +02:00
c9d6f89aa8 Change in MRCC_utils 2016-07-18 16:22:42 +02:00
Emmanuel Giner
a0d5869054 Modifs of fobo-scf 2016-07-16 16:09:50 +02:00
6a35e89755 Merge branch 'master' of github.com:scemama/quantum_package 2016-07-15 15:31:23 +02:00
6492f613a1 Removed debug 2016-07-15 15:31:16 +02:00
Yann Garniron
6f63767823 in progress - iterations 2016-07-13 18:12:25 +02:00
4c436783ce Better Davidson parallelization 2016-07-13 01:12:05 +02:00
0c30dc29d3 Corrected norm in MRCC 2016-07-13 01:10:36 +02:00
862883cbde Merge branch 'garniron-master' into develop 2016-07-07 13:31:29 +02:00
dd441417e8 Merge branch 'master' of https://github.com/garniron/quantum_package into garniron-master
Conflicts:
	config/ifort.cfg
	data/pseudo/tn_df
	plugins/MRCC_Utils/H_apply.irp.f
	src/Determinants/H_apply_zmq.template.f
	src/Determinants/davidson.irp.f
	src/Utils/LinearAlgebra.irp.f
2016-07-07 13:30:58 +02:00
dccd92d351 Minilist 2016-07-07 12:48:07 +02:00
Yann Garniron
ee257c3d6f merge with LCPQ 2016-07-06 16:15:47 +02:00
4b56ae9a3f Merge branch 'LCPQ-master' 2016-07-06 11:30:47 +02:00
8e02fe0497 Selection criterion fixed in var_pt2_ratio 2016-07-05 14:03:03 +02:00
025911df0b Optimized parallelism of AO ints 2016-06-23 12:16:09 +02:00
c707f3fee0 Misplaced deallocate 2016-06-20 17:39:55 +02:00
69f857b690 missing end subroutine 2016-06-20 16:21:13 +02:00
5a4453b74e Accelerated pot_mo_ints.irp.f 2016-06-17 12:42:59 +02:00
27571fc087 Forgot files 2016-06-16 12:52:39 +02:00
ff391db161 mmap seems OK 2016-06-16 12:47:08 +02:00
7c523340a2 Merge branch 'master' into develop 2016-06-16 00:14:14 +02:00
149c69b161 Bug in diagonalize CI 2016-06-16 00:14:02 +02:00
ac40124ac6 Move mmap.f90 2016-06-15 14:23:19 +02:00
39366f7ec1 mmap works for integrals 2016-06-14 13:59:05 +02:00
Anthony Scemama
1bb1575da2 Merge pull request #167 from scemama/master
OpenMP Bug corrected
2016-06-06 23:30:11 +02:00
5502f94503 Allocatable minilist 2016-06-06 15:40:14 +02:00
f00f11830e Upgraded ZeroMQ 2016-06-06 10:56:28 +02:00
c551af4de6 Merge branch 'master' of github.com:scemama/quantum_package 2016-06-06 09:32:44 +02:00
16ac743aac OpenMP lock bug 2016-06-06 09:31:51 +02:00
61daec6ee6 Removed all libint stuff 2016-06-03 11:12:41 +02:00
3781ca757e Introduces full_ci_dressed 2016-05-30 00:29:37 +02:00
fbd2b11fc9 Introduce PT2 by generator in ZMQ 2016-05-29 23:24:18 +02:00
e2f4857b83 Fetch i_generator from ZMQ 2016-05-29 22:38:06 +02:00
Yann GARNIRON
42dc213725 corrected mrcc for lage systems 2016-05-27 14:48:27 +02:00
Yann GARNIRON
39618c4300 corrected mrsc2 for large systems 2016-05-26 13:52:48 +02:00
3f2f870281 ZMQ socket options 2016-05-26 12:12:43 +02:00
Yann Garniron
f8ece7d40b added OMP - excitations as integer2 2016-05-20 11:27:39 +02:00
Yann Garniron
33bd506328 working mrcc 2016-05-20 09:44:22 +02:00
Yann Garniron
55138005a0 mrcc 2nd version - not working 2016-05-13 19:28:50 +02:00
67fd40626d Merge branch 'master' of https://github.com/scemama/quantum_package
Conflicts:
	config/ifort.cfg
	plugins/FOBOCI/H_apply_dressed_autonom.irp.f
2016-05-13 10:25:50 +02:00
7b1a5efb88 Corrected SVD 1x1 bug 2016-05-11 21:59:21 +02:00
08e557dac4 Repaired ZMQ 2016-05-10 23:21:38 +02:00
330de7b32f H with pseudo doesnt segfault 2016-05-10 18:38:54 +02:00
078ee95e12 Bug in ei_handler 2016-05-04 16:14:59 +02:00
d35d555eda Davidson thresold 2016-05-02 10:31:57 +02:00
Emmanuel Giner
e50cfeee02 Integration for DFT seems to be ok, but need to improve the angular part 2016-04-21 23:59:50 +02:00
68247ee14a Repaired qp_ao_ints 2016-04-19 20:34:43 +02:00
Emmanuel Giner
83f77b61c8 Two body dm implemented 2016-04-18 20:49:49 +02:00
1013b6f7f7 Replaced PUSH/PULL by REQ/REP 2016-04-18 12:51:50 +02:00
Emmanuel Giner
e432c470a1 begin DFT in qp 2016-04-17 23:30:04 +02:00
Emmanuel Giner
74f465be90 two bod is ok 2016-04-17 22:25:25 +02:00
0a226a83f1 Not working 2016-04-16 22:25:35 +02:00
5da6a5afa1 Merge branch 'master' into develop 2016-04-16 21:18:44 +02:00
Emmanuel Giner
80cf1472ca added the two body dm alpha beta 2016-04-04 17:28:49 +02:00
4dda44e324 Added swap_mos program 2016-04-04 12:43:50 +02:00
a871bc451b Merge branch 'master' into develop 2016-04-04 11:03:31 +02:00
Yann Garniron
1469822e94 corrected bug in MRCC 2016-03-31 10:40:39 +02:00
7587b2bff9 Merge branch 'master' into develop 2016-03-30 01:21:48 +02:00
c504518542 MRCC acceleration 2016-03-29 23:18:26 +02:00
57709397d1 Cleaning 2016-03-28 23:45:25 +02:00
d6b970e8a7 Auto-generation of libint required files 2016-03-22 13:28:03 +01:00
Emmanuel Giner
7c01f2c003 moved Molden/aos.irp.f in AO_Basis/aos.irp.f 2016-03-15 01:16:24 +01:00
Emmanuel Giner
f030c4b6fe Merged with LCPQ 2016-03-14 16:12:25 +01:00
Emmanuel Giner
ac8e530372 FOBO-SCF executable works 2016-03-11 23:27:39 +01:00
Thomas Applencourt
7613488976 Merge pull request #38 from scemama/master
Good
2016-03-07 20:33:50 +01:00
6b3ba6a99e Fixed QMCPACK bugs (Issue #154) 2016-03-07 20:13:43 +01:00
TApplencourt
67be38f588 Add .cc 2016-03-07 17:32:33 +01:00
TApplencourt
9f298cf670 Working libint 2016-03-07 17:28:07 +01:00
TApplencourt
f20e735a18 Merging 2016-03-04 18:33:04 +01:00
TApplencourt
ca49adfa89 First try of libint 2016-03-04 18:29:59 +01:00
TApplencourt
6171d5c204 Transform +/- -> 10 2016-03-01 15:41:41 +01:00
d17af2fdc7 Added clean context termination to ZMQ 2016-02-22 20:17:48 +01:00
d49dcb7d8f Terminating ZMQ context when parallel calculation is finished 2016-02-22 19:41:41 +01:00
9cb9139537 Remove dead code 2016-02-19 15:07:38 +01:00
20a857c446 Distributed PT2 2016-02-19 00:20:28 +01:00
Emmanuel Giner
8f5ba570ea Comments of Anthony taken into account 2016-02-18 11:33:26 +01:00
Emmanuel Giner
bc6c26fb73 Add the FOBOCI routines 2016-02-17 17:15:54 +01:00
Emmanuel Giner
27a121bc1b added print_hcc and OVB plugin 2016-02-17 10:52:57 +01:00
Emmanuel Giner
19e276fc0d added the mulliken and hyperfine coupling constants analysis 2016-02-16 18:32:53 +01:00
Emmanuel Giner
6bbc24c1ec Added the diagonalize_s2 option 2016-02-16 17:43:26 +01:00
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