|
|
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 |
|
Yann Garniron
|
1bc8bb0a06
|
added lambda_type
|
2016-07-06 15:53:16 +02:00 |
|
Yann Garniron
|
6481083bc3
|
N_states > 1
|
2016-07-06 15:43:21 +02:00 |
|
|
|
4b56ae9a3f
|
Merge branch 'LCPQ-master'
|
2016-07-06 11:30:47 +02:00 |
|
Yann Garniron
|
e319cb7f1d
|
ref-dependent amplitudes
|
2016-07-06 11:28:52 +02:00 |
|
|
|
8e02fe0497
|
Selection criterion fixed in var_pt2_ratio
|
2016-07-05 14:03:03 +02:00 |
|
|
|
2d0c39edc9
|
Avoid NaN
|
2016-06-20 17:09:39 +02:00 |
|
Yann Garniron
|
df83a33cac
|
renormalize x_new
|
2016-06-20 15:02:47 +02:00 |
|
Yann Garniron
|
c7f96406b3
|
bug in dIj - unsorted index
|
2016-06-20 14:09:40 +02:00 |
|
Yann Garniron
|
0e18a2790b
|
parallel AtA*X
|
2016-06-20 10:52:54 +02:00 |
|
|
|
ff391db161
|
mmap seems OK
|
2016-06-16 12:47:08 +02:00 |
|
Yann Garniron
|
d55b0a0b5e
|
lambda using matrix products
|
2016-06-16 11:58:59 +02:00 |
|
|
|
ac40124ac6
|
Move mmap.f90
|
2016-06-15 14:23:19 +02:00 |
|
Yann Garniron
|
79cbe7b7f1
|
slow but working experimental lambda
|
2016-06-15 10:07:00 +02:00 |
|
Yann Garniron
|
8be7b96633
|
experimental lambda mrcc
|
2016-06-14 15:26:50 +02:00 |
|
Yann Garniron
|
5db286b027
|
experimental lambda
|
2016-06-14 14:37:46 +02:00 |
|
|
|
39366f7ec1
|
mmap works for integrals
|
2016-06-14 13:59:05 +02:00 |
|
Yann Garniron
|
9b23430872
|
reactivated microlists
|
2016-06-14 09:22:32 +02:00 |
|
|
|
6dbbd976cf
|
Dressed dmc
|
2016-06-13 10:29:47 +02:00 |
|
Anthony Scemama
|
1bb1575da2
|
Merge pull request #167 from scemama/master
OpenMP Bug corrected
|
2016-06-06 23:30:11 +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 |
|
Yann GARNIRON
|
d296285946
|
changes in lambda
|
2016-06-03 16:45:11 +02:00 |
|
|
|
61daec6ee6
|
Removed all libint stuff
|
2016-06-03 11:12:41 +02:00 |
|
Yann Garniron
|
acc8a8bb7e
|
dirty - corrected mrcepa/mrcc final PT2
|
2016-06-02 12:47:35 +02:00 |
|
|
|
caa3e3f6a6
|
Added nuclear repulsion
|
2016-05-30 01:37:08 +02:00 |
|
|
|
3eaec55215
|
Forgot file
|
2016-05-30 00:42:39 +02:00 |
|
|
|
3781ca757e
|
Introduces full_ci_dressed
|
2016-05-30 00:29:37 +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
|
c7c3e9d64b
|
corrected OMP
|
2016-05-20 12:28:20 +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 |
|
|
|
08e557dac4
|
Repaired ZMQ
|
2016-05-10 23:21:38 +02:00 |
|
Yann Garniron
|
a19543f6c7
|
alpha = triple-quadruple
|
2016-05-04 18:23:05 +02:00 |
|
Yann Garniron
|
d019657001
|
extra thread for collector
|
2016-05-04 17:30:55 +02:00 |
|
Yann Garniron
|
682d2b8f1e
|
fixed phases - no more isInCassd
|
2016-05-03 17:55:41 +02:00 |
|
garniron
|
6682cfad2d
|
Merge pull request #13 from scemama/master
merge with scemama
|
2016-05-03 13:11:11 +02:00 |
|
Yann Garniron
|
f7b4a19adf
|
better isInCassd
|
2016-05-03 11:34:03 +02:00 |
|
|
|
1354ab86fb
|
Optim MRCC + davidson
|
2016-05-02 17:06:18 +02:00 |
|
|
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d35d555eda
|
Davidson thresold
|
2016-05-02 10:31:57 +02:00 |
|
Yann Garniron
|
23780fb7a9
|
forgot file
|
2016-04-29 16:28:12 +02:00 |
|
Yann Garniron
|
174b5d006e
|
optimized
|
2016-04-29 16:23:20 +02:00 |
|
Yann Garniron
|
eddc87531e
|
zmq mrsc2 - bad granularity
|
2016-04-28 09:55:07 +02:00 |
|
Yann Garniron
|
39f7631abc
|
working mrsc2
|
2016-04-26 17:27:21 +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 |
|
Emmanuel Giner
|
e432c470a1
|
begin DFT in qp
|
2016-04-17 23:30:04 +02:00 |
|
|
|
5da6a5afa1
|
Merge branch 'master' into develop
|
2016-04-16 21:18:44 +02:00 |
|
Yann Garniron
|
07077cf883
|
faster mrsc2
|
2016-04-15 15:16:46 +02:00 |
|
Yann Garniron
|
7538187cf5
|
faster mrcepa0
|
2016-04-15 09:16:31 +02:00 |
|
Yann Garniron
|
65cdad8f18
|
dirty - noiter version
|
2016-04-11 17:43:02 +02:00 |
|
|
|
ac58cfd0ce
|
Forgot files
|
2016-04-11 10:48:36 +02:00 |
|
|
|
0821e76995
|
Extract CAS
|
2016-04-11 10:39:27 +02:00 |
|
Yann Garniron
|
35d75d36a3
|
bug in delta_cas
|
2016-04-10 12:32:11 +02:00 |
|
Yann Garniron
|
2774af5bbd
|
experimental - OLD_LAMBDA and NO_MONO_DRESSING
|
2016-04-08 13:25:55 +02:00 |
|
Yann Garniron
|
f2fef4a6dc
|
added pt2 to mrsc2/mrcepa0
|
2016-04-07 17:54:13 +02:00 |
|
Yann Garniron
|
4298ab6ab0
|
bug in lambda_mrcc
|
2016-04-07 11:13:14 +02:00 |
|
|
|
3298edad85
|
Removed normalization of psi_ref in lambda_MRCC
|
2016-04-07 10:55:21 +02:00 |
|
|
|
b4b8a01be3
|
Corrected libint bug
|
2016-04-06 21:23:26 +02:00 |
|
garniron
|
690dfb5bb6
|
Merge pull request #12 from scemama/master
merge with scemama
|
2016-04-05 11:23:12 +02:00 |
|
Emmanuel Giner
|
80cf1472ca
|
added the two body dm alpha beta
|
2016-04-04 17:28:49 +02:00 |
|
Yann Garniron
|
a843dae541
|
fixed openmp + support for N_int and N_states > 1
|
2016-04-04 15:51:32 +02:00 |
|
|
|
a871bc451b
|
Merge branch 'master' into develop
|
2016-04-04 11:03:31 +02:00 |
|
|
|
d20c63f0fe
|
Forgot H_apply
|
2016-04-01 23:46:24 +02:00 |
|
|
|
27b7c34106
|
MRCC+PT2
|
2016-04-01 23:33:58 +02:00 |
|
Yann Garniron
|
cdb87937c8
|
added missing files
|
2016-04-01 23:31:48 +02:00 |
|
Yann Garniron
|
340b89b754
|
removed test leftover in mrsc2
|
2016-04-01 14:29:06 +02:00 |
|
Yann Garniron
|
48cb3b3ddc
|
different binaries for mrcepa0/mrsc2/mrsc2sub + corrected reversed index in mrcc_utils
|
2016-04-01 12:00:03 +02:00 |
|
|
|
dd8647d5aa
|
Introduced provider for psi_ref_coef_normalized
|
2016-04-01 01:32:23 +02:00 |
|
|
|
3b2735886e
|
Test in lambda
|
2016-04-01 00:05:44 +02:00 |
|
Yann Garniron
|
993a034f07
|
Merge branch 'master' into mrcepa0
|
2016-03-31 17:16:58 +02:00 |
|
|
|
1ae3e9b5f4
|
Official Lambda_MRCC
|
2016-03-31 16:48:23 +02:00 |
|
Yann Garniron
|
306a86d33b
|
Merge branch 'master' into mrcepa0
Conflicts:
ocaml/.gitignore
ocaml/qp_edit.ml
plugins/MRCC_Utils/mrcc_utils.irp.f
|
2016-03-31 11:57:19 +02:00 |
|
|
|
39d4186d28
|
Removed extra MRCC iteration
|
2016-03-31 11:51:25 +02:00 |
|
|
|
2cd7922b81
|
changed lambda mrcc
|
2016-03-31 10:59:46 +02:00 |
|
|
|
c05bbc8758
|
Corrected MRCC bug
Conflicts:
plugins/MRCC_Utils/mrcc_utils.irp.f
|
2016-03-31 10:51:09 +02:00 |
|
Yann Garniron
|
1469822e94
|
corrected bug in MRCC
|
2016-03-31 10:40:39 +02:00 |
|
|
|
71e7c51608
|
Added mrcc_noiter
|
2016-03-30 21:34:53 +02:00 |
|
|
|
a196526f8c
|
Improved MRCC
|
2016-03-30 21:33:38 +02:00 |
|
Yann Garniron
|
c7de30e580
|
microlist for MRCC
|
2016-03-30 17:37:22 +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 |
|
|
|
a6911ff85b
|
Fixed compilation
|
2016-03-29 21:16:40 +02:00 |
|
|
|
37f091845c
|
Updated lambda MRCC
|
2016-03-29 14:13:02 +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
|
1b376ec135
|
rm Molden/aos.irp.f
|
2016-03-15 01:16:56 +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
|
3223f9a14c
|
Merge pull request #157 from lorenzotenti/master
print_mo works with new version of Molden, loc_cele fixed.
|
2016-03-15 01:23:00 +01:00 |
|
Lorenzo Tenti
|
045d116bd3
|
Merge branch 'master' of https://github.com/LCPQ/quantum_package into LCPQ-master
Conflicts:
ocaml/qp_edit.ml
plugins/loc_cele/loc.f
plugins/loc_cele/loc_cele.irp.f
|
2016-03-14 17:49:10 +01:00 |
|
Lorenzo Tenti
|
34dce5e161
|
Now print_mo works with the new version of Molden, loc_cele fixed.
|
2016-03-14 17:32:20 +01:00 |
|
Emmanuel Giner
|
470a6d51c9
|
rm FOBOCI/H_apply_dressed_autonom_bis.irp.f
|
2016-03-14 16:21:05 +01:00 |
|
Emmanuel Giner
|
f030c4b6fe
|
Merged with LCPQ
|
2016-03-14 16:12:25 +01:00 |
|
Emmanuel Giner
|
4cef44732e
|
Program FOBO-SCF works
|
2016-03-14 16:01:55 +01:00 |
|
Emmanuel Giner
|
ac8e530372
|
FOBO-SCF executable works
|
2016-03-11 23:27:39 +01:00 |
|
Yann Garniron
|
cda419d0f7
|
added missing files
|
2016-03-11 20:26:50 +01:00 |
|
Yann Garniron
|
7f583946c2
|
experimental mrcepa0/mrsc2
|
2016-03-11 19:35:57 +01:00 |
|
Thomas Applencourt
|
fbcddd5b62
|
Update qp_convert_qmcpack_to_ezfio.py
Support python 2.6 for qmcpack
|
2016-03-10 08:40:20 +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
|
9f298cf670
|
Working libint
|
2016-03-07 17:28:07 +01:00 |
|
TApplencourt
|
92094534e2
|
Fix qmc pack converter
|
2016-03-07 10:51:11 +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 |
|
Yann Garniron
|
f65aae9538
|
init mrcepa0
|
2016-03-04 16:52:46 +01:00 |
|
Thomas Applencourt
|
fb0e6a9d86
|
Merge pull request #149 from scemama/master
Distributed PT2
|
2016-03-04 11:56:02 +01:00 |
|
TApplencourt
|
54a001743b
|
qmcpack Transform +/- -> 10
|
2016-03-01 15:42:16 +01:00 |
|
TApplencourt
|
6171d5c204
|
Transform +/- -> 10
|
2016-03-01 15:41:41 +01:00 |
|
TApplencourt
|
590b0d6edb
|
Fix qmcpack convert
|
2016-02-29 11:26:33 +01:00 |
|
Thomas Applencourt
|
3f38c8a81c
|
It seem the Second 64 is always 0 in psi_det
|
2016-02-26 17:07:36 +01:00 |
|
Thomas Applencourt
|
fa2499bc4e
|
Z are now Z effectif in block.
|
2016-02-26 14:17:05 +01:00 |
|
Emmanuel Giner
|
518520d619
|
Changes in FOBOCI
|
2016-02-19 17:32:35 +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 |
|
Anthony Scemama
|
e5c668deef
|
Merge pull request #147 from eginer/master
Add new modules for OVB analysis, Dressed Hamiltonian and FOBOCI programs. Also, I corrected the CAS+S program
|
2016-02-18 18:06:39 +01:00 |
|
Emmanuel Giner
|
87ae288904
|
Modifications of do_double_exc in generate_h_apply
|
2016-02-18 17:06:22 +01:00 |
|
Emmanuel Giner
|
8f5ba570ea
|
Comments of Anthony taken into account
|
2016-02-18 11:33:26 +01:00 |
|
Anthony Scemama
|
782abd92b1
|
PT2(k), CI_energy(k) in full_ci.irp.f
|
2016-02-18 11:17:33 +01:00 |
|
Emmanuel Giner
|
286ca3b61c
|
corrected problem in cas_s_selected because of the connected_to_ref_by_mono
|
2016-02-17 17:18:48 +01:00 |
|
Emmanuel Giner
|
bc6c26fb73
|
Add the FOBOCI routines
|
2016-02-17 17:15:54 +01:00 |
|
Emmanuel Giner
|
cc71d6f83d
|
Added OVB_effective_Hamiltonian
|
2016-02-17 12:22:45 +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
|
2127503405
|
added tests for all_1h_1p
|
2016-02-16 12:34:04 +01:00 |
|
Emmanuel Giner
|
843a9b3b88
|
Added H_apply.irp.f in All_singles
|
2016-02-16 11:26:24 +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 |
|
TApplencourt
|
7c91cfbe52
|
qp -> qmcpack support now more than 64 MO for the det representation
|
2016-02-08 14:39:23 +01:00 |
|
TApplencourt
|
8c5338a081
|
Working MO git add plugins/qmcpack/qp_convert_qmcpack_to_ezfio.py!
|
2016-02-08 11:10:24 +01:00 |
|
TApplencourt
|
5d2434e19c
|
qp_convert_qmcpack_from_ezfio -> qp_convert_qmcpack_to_ezfio
|
2016-02-08 09:03:00 +01:00 |
|
TApplencourt
|
33d70af2e5
|
Correct the qmcpack script
|
2016-02-04 18:50:40 +01:00 |
|
Thomas Applencourt
|
0dbd2ad08b
|
Update qp_convert_qmcpack_from_ezfio.py
|
2016-02-03 17:46:14 +01:00 |
|
|
|
ccc061fbeb
|
Introduced MR-CEPA. Not working yet
|
2016-01-28 14:50:24 +01:00 |
|
|
|
8a566b1e63
|
Implemented Spherical AOs
|
2016-01-27 00:19:08 +01:00 |
|
|
|
790e46f506
|
Moved Python script for qmcpack in qmcpack module
|
2016-01-26 15:08:09 +01:00 |
|
|
|
1bbb2d3e3d
|
Repaired tests
|
2016-01-26 00:26:27 +01:00 |
|
|
|
ef81bcb0b4
|
Corrected
|
2016-01-19 17:35:32 +01:00 |
|
|
|
ae9599c601
|
Added qmcpack module
|
2016-01-19 17:06:57 +01:00 |
|
|
|
824c539800
|
Level shift was misplaced
|
2016-01-18 23:11:55 +01:00 |
|
|
|
3aaa879d8a
|
Merge branch 'microlist' of https://github.com/garniron/quantum_package into garniron-microlist
Conflicts:
ocaml/qp_edit.ml
|
2016-01-05 01:38:35 +01:00 |
|
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|
b72c8a03f6
|
Improved tests
|
2016-01-05 01:04:52 +01:00 |
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|
|
a38290cce4
|
Deterministic selection
|
2016-01-04 10:11:40 +01:00 |
|
Yann Garniron
|
389ad54e50
|
forgot some deallocates
|
2016-01-03 10:14:43 +01:00 |
|
Yann Garniron
|
aa6d4c23a5
|
cleaning
|
2016-01-03 10:07:03 +01:00 |
|
|
|
1e15ebd70b
|
Changed default threshold for HF and davidson
|
2016-01-02 22:02:24 +01:00 |
|
|
|
26cc06de49
|
Renamed cisd_selection in cisd_selected
|
2016-01-02 21:59:03 +01:00 |
|
|
|
e4b86d9e2b
|
Fixed MP2 and MP2 wf
|
2016-01-02 21:45:28 +01:00 |
|
Yann Garniron
|
16135a7248
|
reduced RAM requirement
|
2016-01-01 11:47:17 +01:00 |
|
Yann Garniron
|
d48ff4c00e
|
removed merdge - buffer size = 8192
|
2015-12-30 11:35:06 +01:00 |
|
Yann Garniron
|
e207c1d51a
|
subroutine merdge
|
2015-12-18 16:19:09 +01:00 |
|
Yann Garniron
|
0ffefd2f75
|
microlist for is_connected_to
|
2015-12-18 14:29:45 +01:00 |
|
Yann Garniron
|
97bc25183f
|
bug in idx_microlist
|
2015-12-18 13:40:03 +01:00 |
|
Yann Garniron
|
3fd6e3c83b
|
optimized
|
2015-12-18 12:07:49 +01:00 |
|
Yann Garniron
|
9a515ed0b6
|
better microlist
|
2015-12-17 22:06:57 +01:00 |
|
Yann Garniron
|
424682a7a1
|
apparently working microlist
|
2015-12-16 16:41:22 +01:00 |
|
Yann Garniron
|
786e2989d1
|
init microlist
|
2015-12-16 15:05:57 +01:00 |
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|
|
9c94916ad1
|
Print error in configure for travis
|
2015-12-11 15:09:19 +01:00 |
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|
53ba951186
|
Added canonical orthogonalization and accelerated Tasks
|
2015-12-09 18:53:38 +01:00 |
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|
|
e85a5927a1
|
Natural orbitals using SVD
|
2015-12-08 13:24:43 +01:00 |
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|
|
989b087f59
|
Merge lpqsv26:/home/caffarel/quantum_package
|
2015-12-04 20:08:25 +01:00 |
|
caffarel
|
df6ca0ee05
|
Downgraded ZeroMQ to 4.0.7
|
2015-12-04 20:02:35 +01:00 |
|
Yann Garniron
|
27748e81d5
|
some cleaning in MRCC_dress
|
2015-12-02 12:25:50 +01:00 |
|
garniron
|
3d98477522
|
Merge pull request #6 from LCPQ/master
merge with LCPQ
|
2015-12-02 12:21:45 +01:00 |
|
Yann Garniron
|
280d81deed
|
bug in MRCC_dress
|
2015-12-02 11:59:01 +01:00 |
|
|
|
199d7ae0d8
|
Save wavefunction in CISD
|
2015-12-01 23:07:29 +01:00 |
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|
2ea2bf2e36
|
Save wavefunction in CISD
|
2015-12-01 23:06:52 +01:00 |
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|
94cf7c2b32
|
AO integrals with ZeroMQ
|
2015-12-01 16:32:01 +01:00 |
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|
4f3c07f54e
|
LinearAlgebra
|
2015-11-30 20:57:41 +01:00 |
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|
6d05c72143
|
Added CAS-SCF module
|
2015-11-30 19:36:18 +01:00 |
|
|
|
1d58caea77
|
Corrected bug in CISD selected
|
2015-11-30 14:54:37 +01:00 |
|
|
|
dd78dd4324
|
Hartree-Fock with less MOs than AOs OK
|
2015-11-27 19:14:36 +01:00 |
|
|
|
e1e2a1d3e4
|
Corrected bug for large PT2
|
2015-11-27 15:20:15 +01:00 |
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|
|
ad4dc469cc
|
SCF works with non-square matrices
|
2015-11-27 11:48:12 +01:00 |
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|
|
627d405e54
|
Default level shift is 0.5 au
|
2015-11-27 09:03:03 +01:00 |
|
|
|
61bcd8c103
|
Eigenvalues are now printed with the correct sign
|
2015-11-26 15:00:02 +01:00 |
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|
|
e8d5738b76
|
Merge eos:/users/p0510/caffarel/quantum_package
|
2015-11-25 18:08:40 +01:00 |
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|
8ca2815964
|
Added CAS+S
|
2015-11-25 11:49:42 +01:00 |
|
|
|
f0303feb7f
|
Added EZFIO.cfg of MP2 module
|
2015-11-25 10:36:10 +01:00 |
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|
|
afbdda0dab
|
README
|
2015-11-25 03:05:49 +01:00 |
|
|
|
8176291618
|
Maybe repaired perturb_buffer_by_mono
|
2015-11-24 18:32:52 +01:00 |
|
|
|
3d7687e3c3
|
Accelerated diagonal element calculations in PT2
|
2015-11-24 17:01:09 +01:00 |
|
|
|
6cf3dcca0b
|
Extended template for pt2
|
2015-11-24 11:40:49 +01:00 |
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|
|
2a5cb23fd9
|
Added template for pt2_equations
|
2015-11-24 11:16:14 +01:00 |
|
|
|
007e234997
|
bitstring_to_list_ab
|
2015-11-20 19:51:56 +01:00 |
|
|
|
26d02019ed
|
Added MP2 wave function
|
2015-11-20 13:03:15 +01:00 |
|
|
|
ecbaf5bd39
|
Changed i_H_psi to i_H_psi_minilist when minilist is used
|
2015-11-20 09:26:45 +01:00 |
|
|
|
9b03a9d2c7
|
Merge branch 'i_H_psi' of https://github.com/garniron/quantum_package into garniron-i_H_psi
Conflicts:
config/gfortran.cfg
|
2015-11-20 01:11:19 +01:00 |
|
Yann Garniron
|
806d7be98b
|
added is_connected_to
|
2015-11-19 21:20:43 +01:00 |
|
Yann Garniron
|
8a67f8e7d9
|
added create_minilist_find_previous
|
2015-11-19 20:57:44 +01:00 |
|
Yann Garniron
|
54ec552c14
|
simple untested minilist for all perturbations
|
2015-11-19 17:18:08 +01:00 |
|
Yann Garniron
|
132c74e60b
|
minilist simple pour epstein 2x2
|
2015-11-19 15:06:56 +01:00 |
|
|
|
62a8253244
|
Introduced Schwartz screening in map_get
|
2015-11-16 22:08:36 +01:00 |
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|
|
1d2631f7df
|
Print in QMC
|
2015-11-16 20:14:25 +01:00 |
|
|
|
1e336aeca1
|
Added Schwartz in AOs
|
2015-11-16 20:13:06 +01:00 |
|
|
|
0c84015982
|
Added level shift in Hartree-Fock
|
2015-11-16 19:00:49 +01:00 |
|
|
|
e033596481
|
Corrected Hartree-Fock MOs when not converged
|
2015-11-13 10:51:03 +01:00 |
|
|
|
2e27f8bd37
|
openmp in qmcchem
|
2015-11-11 12:27:33 +01:00 |
|
garniron
|
150b0f3a13
|
Merge pull request #2 from LCPQ/master
merge with LCPQ
|
2015-11-09 10:49:43 +01:00 |
|
Yann Garniron
|
8f7487dee5
|
updated H_u_0 to match the method used in H_u_0_mrcc
|
2015-11-09 10:16:13 +01:00 |
|
|
|
60a13efccd
|
Shells in README
|
2015-11-08 21:37:50 +01:00 |
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|
|
696dcafed8
|
Update readme
|
2015-11-08 21:02:55 +01:00 |
|
|
|
ce147c719e
|
Added missing EZFIO.cfg file in CISD
|
2015-11-07 11:29:06 +01:00 |
|
|
|
ca780fa6bd
|
Merge branch 'master' of https://github.com/LCPQ/quantum_package into LCPQ-master
Conflicts:
ocaml/.gitignore
plugins/Perturbation/README.rst
src/Determinants/README.rst
src/Ezfio_files/README.rst
|
2015-11-07 01:38:20 +01:00 |
|
|
|
2d3ba8003b
|
Accelerated CIPSI reducing buffers in generate_h_apply
|
2015-11-07 01:21:54 +01:00 |
|
Yann Garniron
|
a6163512e1
|
optimized minilist order
|
2015-11-05 15:05:19 +01:00 |
|
Yann Garniron
|
238a5d6dd6
|
removed some unused functions
|
2015-11-04 16:24:12 +01:00 |
|
Yann Garniron
|
c3bbbd60de
|
corrected bug in H_u_0_mrcc and get_s2_u0
|
2015-11-04 11:37:13 +01:00 |
|
Yann Garniron
|
4eed037ecf
|
corrected parallelism bug
|
2015-11-02 20:56:02 +01:00 |
|
Yann Garniron
|
67836776e1
|
optimized H_u_0_mrcc and get_s2_u0 - some unused functions commented out
|
2015-11-01 08:57:01 +01:00 |
|
Yann Garniron
|
3eec2f5683
|
det_connections removed - some useless functions commented out
|
2015-10-31 18:42:46 +01:00 |
|
Yann Garniron
|
1064e7470b
|
no more connected_to_ref in mrcc_dress + cleaning
|
2015-10-29 11:40:11 +01:00 |
|
Yann Garniron
|
48c91aeda7
|
Merge branch 'master' of https://github.com/garniron/quantum_package
Conflicts:
plugins/MRCC_Utils/README.rst
plugins/MRCC_Utils/mrcc_dress.irp.f
src/Determinants/README.rst
src/Determinants/davidson.irp.f
|
2015-10-26 08:31:44 +01:00 |
|
Yann Garniron
|
cad30f56f9
|
connected_to_ref
|
2015-10-25 21:23:12 +01:00 |
|
Yann Garniron
|
d1c1ae8cb4
|
connected_to_ref
|
2015-10-23 17:10:04 +02:00 |
|
Yann Garniron
|
0232df92af
|
Merging and update doc
|
2015-10-23 10:00:24 +02:00 |
|
Yann Garniron
|
acaa0c7636
|
Merging
|
2015-10-23 09:51:43 +02:00 |
|
Yann Garniron
|
47cc54f668
|
filter_connected_davidson sans proxy
|
2015-10-22 11:24:04 +02:00 |
|
Yann Garniron
|
9186be8c56
|
tri alpha/beta simple pour filter_connected_davidson
|
2015-10-22 11:10:20 +02:00 |
|
Yann Garniron
|
b6000270ca
|
tri alpha/beta simple pour filter_connected_davidson
|
2015-10-21 15:50:15 +02:00 |
|
|
|
3916394328
|
Bug corrected
|
2015-10-19 20:14:47 +02:00 |
|
|
|
5470e05913
|
Added target_pt2_qmc
|
2015-10-19 17:28:08 +02:00 |
|
|
|
5409607372
|
Accelerated pseudopotentials
|
2015-10-17 02:19:36 +02:00 |
|
|
|
1363b436e3
|
Accelerated pseudopotentials
|
2015-10-16 14:33:57 +02:00 |
|
|
|
e28de8a15e
|
Merge branch 'master' of https://github.com/garniron/quantum_package into garniron-master
Conflicts:
ocaml/.gitignore
plugins/CAS_SD/README.rst
plugins/Full_CI/README.rst
plugins/MRCC_Utils/README.rst
plugins/Perturbation/README.rst
src/Determinants/README.rst
src/Ezfio_files/README.rst
|
2015-10-16 13:55:32 +02:00 |
|
Yann Garniron
|
4af7cf1104
|
minilist simple pour mrcc_dress
|
2015-10-16 13:14:19 +02:00 |
|
Yann Garniron
|
bbbc72341a
|
minilist primitive/tri par alpha en cours
|
2015-10-16 13:06:19 +02:00 |
|
|
|
57b9f1d0c2
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2015-10-13 09:27:14 +02:00 |
|
|
|
dc3cfb9dbd
|
English
|
2015-10-06 15:33:11 +02:00 |
|
|
|
f04e6619a5
|
Memory allocation bug in Huckel guess corrected
|
2015-09-22 13:35:42 +02:00 |
|
|
|
8b8946f1e3
|
OpenMP reduction bug for large systems solved
|
2015-09-22 13:05:42 +02:00 |
|
|
|
6476d432be
|
Added EZFIO.cfg for CISD
|
2015-09-22 09:47:07 +02:00 |
|
|
|
3ca25bc422
|
Merge branch 'master' of lpqlx139:quantum_package
|
2015-09-22 09:36:41 +02:00 |
|
|
|
914e88e366
|
Cleaned gitignore
|
2015-09-22 09:36:31 +02:00 |
|
|
|
c910257927
|
Tests OK again.
|
2015-09-19 02:00:26 +02:00 |
|
|
|
f52e877f7c
|
CISD save energy
|
2015-09-11 15:30:44 +02:00 |
|
|
|
a55b3cb651
|
Merged with Manu MRCC
|
2015-09-08 16:37:46 +02:00 |
|
|
|
2d493fe9c0
|
MRCC Manu
|
2015-09-08 15:29:05 +02:00 |
|
|
|
b7fd9bb101
|
threshold in mo_pseudo_grid for QMC
|
2015-07-31 18:53:43 +02:00 |
|
|
|
24faf493f3
|
Changed psi_svd into psi_bilinear
|
2015-07-30 16:05:28 +02:00 |
|
|
|
e23dba89ba
|
Accelerated MRCC
|
2015-07-29 18:27:07 +02:00 |
|
|
|
e0c3507720
|
Amazing acceleration in MRCC
|
2015-07-29 17:36:51 +02:00 |
|
|
|
f06d8dc257
|
Accelerated get_excitation_degree_vector
|
2015-07-29 16:08:28 +02:00 |
|
|
|
7ef8ee171d
|
Accelerated get_excitation_degree_vector
|
2015-07-29 15:35:01 +02:00 |
|
|
|
c042e5af0c
|
openMP in MRCC_new and corected bug
|
2015-07-29 15:16:42 +02:00 |
|
|
|
01699dd0c1
|
i_H_j_phase_out missing in previous commit
|
2015-07-28 18:57:43 +02:00 |
|
|
|
eb0cc786ef
|
Added needed files for module
|
2015-07-28 18:49:14 +02:00 |
|
|
|
8671e53615
|
Merge branch 'master' of https://github.com/eginer/quantum_package into eginer-master
Conflicts:
plugins/CISD/README.rst
plugins/CISD_SC2_selected/README.rst
plugins/CISD_selected/README.rst
plugins/DDCI_selected/README.rst
plugins/MRCC_CASSD/.gitignore
src/Determinants/davidson.irp.f
src/Determinants/slater_rules.irp.f
src/Ezfio_files/README.rst
|
2015-07-28 18:36:50 +02:00 |
|
Thomas Applencourt
|
006c28f4ee
|
Fix error in doc path
|
2015-07-28 17:31:54 +02:00 |
|
Thomas Applencourt
|
1c35435ea6
|
Fixing doc in double
|
2015-07-28 17:18:45 +02:00 |
|
Thomas Applencourt
|
97c0dcf40b
|
Fix qp_install_module
|
2015-07-28 17:02:00 +02:00 |
|
|
|
7e1dc45418
|
Minor changes
|
2015-07-28 16:58:41 +02:00 |
|
Thomas Applencourt
|
b97e337f4b
|
Refortorisation of update_readme
|
2015-07-28 16:45:45 +02:00 |
|
Manu
|
608f1fd302
|
MRCC_Utils_new seems to work, but not sure
|
2015-07-28 16:41:02 +02:00 |
|
|
|
e39afd6c2c
|
Corrected bug with missing README files
|
2015-07-25 00:26:00 +02:00 |
|
|
|
c6e67d0df7
|
Merge OK
|
2015-07-24 11:48:56 +02:00 |
|
Manu
|
83c8b0c3f8
|
Merge branch 'master' of github.com:eginer/quantum_package
|
2015-07-20 14:39:58 +02:00 |
|
Manu
|
3e3c0567e1
|
MRCC is ok with selected excitation operators
|
2015-07-20 14:19:11 +02:00 |
|
Manu
|
3d64bcd83a
|
fixed bug in dressed_matrix
|
2015-07-20 13:35:38 +02:00 |
|
Thomas Applencourt
|
99444757b1
|
Epic merge for the doc...
|
2015-07-16 15:44:51 +02:00 |
|
Thomas Applencourt
|
e195685c4b
|
Going back to png
|
2015-07-16 14:25:20 +02:00 |
|
Thomas Applencourt
|
740c746b9c
|
Debuging travis
|
2015-07-16 10:49:25 +02:00 |
|
Thomas Applencourt
|
c7c9243c21
|
Fix README and graphiz
|
2015-07-16 10:40:57 +02:00 |
|
Emmanuel Giner
|
cd95492768
|
Merge pull request #3 from LCPQ/master
merge
|
2015-07-15 14:16:17 +02:00 |
|
Thomas Applencourt
|
447b3b3523
|
Merge pull request #95 from TApplencourt/master
New travis
|
2015-07-15 13:25:46 +02:00 |
|
Thomas Applencourt
|
b4c45f154a
|
Maj .gitignore HF
|
2015-07-15 11:21:05 +02:00 |
|
Thomas Applencourt
|
7eee7cc36d
|
Maj .gitignore HF
|
2015-07-15 11:17:00 +02:00 |
|
Thomas Applencourt
|
5bfc28b1f7
|
When uninstall module cleaning fist
|
2015-07-15 11:00:23 +02:00 |
|
|
|
b6d8531583
|
Accelerated S^2
|
2015-07-14 01:06:28 +02:00 |
|
|
|
4dbe5dcd5d
|
read_wf has to be true for mrcc
|
2015-07-13 18:26:34 +02:00 |
|
|
|
0228909819
|
Renamed mrcc in mrcc_cassd
|
2015-07-13 18:05:19 +02:00 |
|
|
|
05124ab5d4
|
Cleaned MRCC in MRCC_Utils
|
2015-07-13 18:00:38 +02:00 |
|
Thomas Applencourt
|
63055bbbce
|
Beter doc
|
2015-07-06 14:18:11 +02:00 |
|
|
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58ada7058f
|
Sort gitignore to avoid stupid conflicts
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2015-07-04 00:11:06 +02:00 |
|
|
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01418be1c7
|
Merge branch 'master' of https://github.com/eginer/quantum_package into eginer-master
Conflicts:
ocaml/.gitignore
plugins/CAS_SD/.gitignore
plugins/CAS_SD/README.rst
plugins/Full_CI/.gitignore
plugins/Full_CI/README.rst
plugins/Hartree_Fock/.gitignore
plugins/MRCC/.gitignore
plugins/MRCC/README.rst
plugins/MRCC/mrcc_utils.irp.f
plugins/Molden/.gitignore
plugins/Molden/tree_dependency.png
src/Determinants/.gitignore
src/Determinants/README.rst
src/Ezfio_files/README.rst
src/Integrals_Monoelec/.gitignore
src/MOGuess/.gitignore
|
2015-07-03 23:56:32 +02:00 |
|
Manu
|
12e81de1c7
|
MRCC converges with tiny matrixes
|
2015-07-03 19:19:44 +02:00 |
|
Manu
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fb1e97ce1a
|
bug in mrcc with tiny matrix for the dressing
|
2015-07-03 18:50:07 +02:00 |
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|
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0aff5aa468
|
Pseudo-Corrected NaN in pseudo-potentials
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2015-07-03 15:42:12 +02:00 |
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|
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72dbdff2c6
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Add truncate_wf in Determinants
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2015-07-03 14:55:09 +02:00 |
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|
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cc744730db
|
Cleaned MRCC
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2015-07-03 14:42:55 +02:00 |
|
Thomas Applencourt
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028b56d040
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Remove Ezfio_files/README.rst to git. Change to many time
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2015-07-03 14:32:22 +02:00 |
|
Thomas Applencourt
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85c6ed2d12
|
Fix doc never remake
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2015-07-03 13:37:10 +02:00 |
|
Thomas Applencourt
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adc82bb35e
|
Maj the doc for loc_cele
|
2015-07-03 12:40:48 +02:00 |
|
Thomas Applencourt
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f93eeac8e2
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Realy fix #84
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2015-07-03 12:35:24 +02:00 |
|
Thomas Applencourt
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e91c676dd6
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Merge pull request #24 from LCPQ/master
Merge with eginer
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2015-07-03 12:24:01 +02:00 |
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Thomas Applencourt
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3d37e2895d
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Merge pull request #90 from eginer/master
mrcc (var) is ok
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2015-07-03 12:14:53 +02:00 |
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Manu
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517c1a14ac
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MRCC(Var) converges
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2015-07-03 11:49:07 +02:00 |
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Thomas Applencourt
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c1d57e354f
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Rename in ddci
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2015-07-03 11:03:12 +02:00 |
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Thomas Applencourt
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ef82cdf124
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Remove 100 ligne, now generated by AO_Basis/EZFIO.cfg
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2015-07-03 10:35:17 +02:00 |
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Thomas Applencourt
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a94d3e0e95
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AO provider
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2015-07-02 16:52:34 +02:00 |
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Thomas Applencourt
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a67fd36524
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Add Casino module
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2015-07-02 09:55:41 +02:00 |
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Manu
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39db434f63
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MRCC(PT2) converges
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2015-07-02 00:45:36 +02:00 |
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66e7409980
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QP_ROOT substitution in configure
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2015-07-01 19:29:08 +02:00 |
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fb8d11feac
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Merge branch 'master' of github.com:scemama/quantum_package
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2015-07-01 19:16:55 +02:00 |
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7dcc82c223
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Merge branch 'master' of github.com:scemama/quantum_package
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2015-06-30 10:46:53 +02:00 |
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b3996d7b4d
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Minor changes
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2015-06-30 10:46:50 +02:00 |
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Thomas Applencourt
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22c5bea198
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Fix cleaning module bug
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2015-06-30 10:10:38 +02:00 |
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Manu
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65466718b0
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Fixed bug in NEEDED_... Molden
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2015-06-29 11:45:54 +02:00 |
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Emmanuel Giner
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b2617ea7fd
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Merge pull request #1 from LCPQ/master
Update before merge
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2015-06-29 11:19:39 +02:00 |
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Manu
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e89191d815
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pouet
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2015-06-29 11:15:47 +02:00 |
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Manu
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ee81a80368
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Beginning the merge with qp old
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2015-06-29 10:35:29 +02:00 |
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Thomas Applencourt
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39aca82195
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Modify gitignore
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2015-06-25 16:52:08 +02:00 |
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Thomas Applencourt
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84178ec68c
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Maj doc for CID
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2015-06-25 10:34:53 +02:00 |
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Thomas Applencourt
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4205e42820
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Fix maj tree
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2015-06-24 10:51:49 +02:00 |
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Thomas Applencourt
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90bec251cb
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Rename module AOs MOs into {}_Basis
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2015-06-24 10:32:12 +02:00 |
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Thomas Applencourt
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8accde8b19
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Cleaning module_handler
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2015-06-23 18:43:56 +02:00 |
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01aeaffaf1
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Merge branch 'master' of github.com:scemama/quantum_package
Conflicts:
scripts/compilation/qp_create_ninja.py
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2015-06-22 09:43:48 +02:00 |
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Thomas Applencourt
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93eafd009d
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Update the EZFIO.cfg with the new keyword
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2015-06-18 15:04:44 +02:00 |
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Thomas Applencourt
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4708a2d93c
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Move densityfit for bad raison
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2015-06-18 10:23:48 +02:00 |
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Thomas Applencourt
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dbbe9da571
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First travis module
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2015-06-17 19:00:31 +02:00 |
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Thomas Applencourt
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6a91e63cf3
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Move into plugins
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2015-06-17 18:23:56 +02:00 |
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