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 |
|
|
|
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 |
|
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 |
|
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 |
|
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 |
|
|
|
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 |
|
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 |
|
|
|
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 |
|
|
|
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 |
|
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 |
|
|
|
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
|
39618c4300
|
corrected mrsc2 for large systems
|
2016-05-26 13:52:48 +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 |
|
|
|
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 |
|
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 |
|
Emmanuel Giner
|
80cf1472ca
|
added the two body dm alpha beta
|
2016-04-04 17:28:49 +02:00 |
|
Yann Garniron
|
1469822e94
|
corrected bug in MRCC
|
2016-03-31 10:40:39 +02:00 |
|
|
|
c504518542
|
MRCC acceleration
|
2016-03-29 23:18:26 +02:00 |
|
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 |
|
|
|
d17af2fdc7
|
Added clean context termination to ZMQ
|
2016-02-22 20:17:48 +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 |
|
|
|
6e6a8ac82a
|
Corrected bug in spherical guess MOs
|
2016-02-04 10:56:39 +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 |
|
|
|
3aaa879d8a
|
Merge branch 'microlist' of https://github.com/garniron/quantum_package into garniron-microlist
Conflicts:
ocaml/qp_edit.ml
|
2016-01-05 01:38:35 +01:00 |
|
Yann Garniron
|
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 |
|
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 |
|
|
|
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 |
|
caffarel
|
df6ca0ee05
|
Downgraded ZeroMQ to 4.0.7
|
2015-12-04 20:02:35 +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 |
|
|
|
afbdda0dab
|
README
|
2015-11-25 03:05:49 +01:00 |
|
|
|
bef37a721c
|
Filter_connected accelerated
|
2015-11-25 02:01:40 +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 |
|
|
|
4679023df9
|
Added Davidson threshold in EZFIO
|
2015-11-17 00:16:15 +01:00 |
|
|
|
62a8253244
|
Introduced Schwartz screening in map_get
|
2015-11-16 22:08:36 +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 |
|
|
|
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 |
|
|
|
5409607372
|
Accelerated pseudopotentials
|
2015-10-17 02:19:36 +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 |
|
|
|
dc3cfb9dbd
|
English
|
2015-10-06 15:33:11 +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 |
|
|
|
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
|
3e3c0567e1
|
MRCC is ok with selected excitation operators
|
2015-07-20 14:19:11 +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 |
|
|
|
b6d8531583
|
Accelerated S^2
|
2015-07-14 01:06:28 +02:00 |
|
|
|
05124ab5d4
|
Cleaned MRCC in MRCC_Utils
|
2015-07-13 18:00:38 +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
|
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
|
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 |
|
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
|
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
|
4205e42820
|
Fix maj tree
|
2015-06-24 10:51:49 +02:00 |
|
Thomas Applencourt
|
ac37c2dab8
|
Workaround for IRP bug
|
2015-06-24 09:02:22 +02:00 |
|
Thomas Applencourt
|
45054db18e
|
Remove ezfio_config
|
2015-06-23 14:07:03 +02:00 |
|
Thomas Applencourt
|
93eafd009d
|
Update the EZFIO.cfg with the new keyword
|
2015-06-18 15:04:44 +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
|
58b683ea81
|
Fix import
|
2015-06-04 17:37:43 +02:00 |
|
Thomas Applencourt
|
2ecacdd18e
|
Realy fix the readme... Maybe to mush
|
2015-06-04 12:15:54 +02:00 |
|
Thomas Applencourt
|
81ca7f2545
|
Remove ASSUMPTIONS.rst. Put it direcly in README.rst
|
2015-06-04 11:17:01 +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
|
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 |
|
Thomas Applencourt
|
af1acde61f
|
Add Update_readme to ninja
|
2015-05-26 17:43:43 +02:00 |
|
|
|
e50e967018
|
Added Davidson in MRCC
|
2015-05-21 10:15:13 +02:00 |
|
|
|
7c0fd00c1f
|
Added module DensityFit
|
2015-05-13 22:53:26 +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 |
|
|
|
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 |
|
|
|
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
|
acb6b7b16a
|
Add NEED_CHILDREN_MODULE to replace NEEDED_MODULES
|
2015-04-30 18:56:04 +02:00 |
|
Thomas Applencourt
|
bf997c5583
|
Add all the mising file...
|
2015-04-20 18:42:52 +02:00 |
|
Thomas Applencourt
|
3b59fca0c7
|
Add EZFIO.cfg in determinants
|
2015-04-20 15:20:38 +02:00 |
|
