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e0e1b22a51
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Merge branch 'master' of https://github.com/garniron/quantum_package
Conflicts:
src/ZMQ/utils.irp.f
|
2016-10-06 12:50:21 +02:00 |
|
Yann Garniron
|
1afee06817
|
a davidson task is a range of blocks
|
2016-10-06 09:54:52 +02:00 |
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2a53df423f
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Added qp_create_guess
|
2016-10-06 00:36:05 +02:00 |
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9e5ec756b3
|
Fixed Context finalization error in OCaml
|
2016-09-27 10:31:08 +02:00 |
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669e5cbd6f
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Put fast davidson in mrcc
|
2016-09-27 10:10:39 +02:00 |
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4e7704a7ca
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Merge branch 'master' of github.com:scemama/quantum_package
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2016-09-26 20:35:56 +02:00 |
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a30a00bab9
|
Moved n_states_diag
|
2016-09-25 23:28:25 +02:00 |
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0112cf20f3
|
automatic make -C ocaml
|
2016-09-23 09:38:20 +02:00 |
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8ca37e49cf
|
Added tool to compute the overlap between wf
|
2016-09-22 23:15:21 +02:00 |
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c510c04581
|
Bug in verification of Zmatrix corrected
|
2016-09-09 00:03:04 +02:00 |
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21a9b30d2d
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Added Zmatrix module
|
2016-09-08 22:40:58 +02:00 |
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a6fa9ddd88
|
Accelerated queue
|
2016-08-02 17:44:41 +02:00 |
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eb15a392be
|
No more davidson on clients
|
2016-08-01 23:08:22 +02:00 |
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36a6bd01c6
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Removed prints
|
2016-08-01 20:03:46 +02:00 |
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eaee625df4
|
Almost working
|
2016-08-01 17:34:36 +02:00 |
|
Yann Garniron
|
8da0509c5e
|
Massively parallel selection
|
2016-08-01 16:05:40 +02:00 |
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42a5b96b0d
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Added Energy to qp_run
|
2016-07-28 18:53:24 +02:00 |
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e681b7c37d
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task server with pub socket
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2016-07-26 18:29:52 +02:00 |
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6a35e89755
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Merge branch 'master' of github.com:scemama/quantum_package
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2016-07-15 15:31:23 +02:00 |
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6492f613a1
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Removed debug
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2016-07-15 15:31:16 +02:00 |
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8e02fe0497
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Selection criterion fixed in var_pt2_ratio
|
2016-07-05 14:03:03 +02:00 |
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1157e22fab
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Periodic table up to Xe
|
2016-07-04 18:25:22 +02:00 |
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61daec6ee6
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Removed all libint stuff
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2016-06-03 11:12:41 +02:00 |
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5da6a5afa1
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Merge branch 'master' into develop
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2016-04-16 21:18:44 +02:00 |
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eec834be96
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Print mask
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2016-04-16 21:18:38 +02:00 |
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b4b8a01be3
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Corrected libint bug
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2016-04-06 21:23:26 +02:00 |
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11493e7082
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Repaired Ocaml installation
|
2016-03-29 16:00:02 +02:00 |
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d6b970e8a7
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Auto-generation of libint required files
|
2016-03-22 13:28:03 +01:00 |
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6b3ba6a99e
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Fixed QMCPACK bugs (Issue #154)
|
2016-03-07 20:13:43 +01:00 |
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8720911ef7
|
Fixed QMCPACK bugs
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2016-03-07 19:47:26 +01:00 |
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e1707d4313
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Merge branch 'master' into develop
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2016-03-04 12:19:51 +01:00 |
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46e7005e7b
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Fixed #152
|
2016-03-04 12:11:38 +01:00 |
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5dd55ffab9
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Corrected bug in qp_edit determinants
|
2016-03-04 11:58:22 +01:00 |
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Thomas Applencourt
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fb0e6a9d86
|
Merge pull request #149 from scemama/master
Distributed PT2
|
2016-03-04 11:56:02 +01:00 |
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TApplencourt
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590b0d6edb
|
Fix qmcpack convert
|
2016-02-29 11:26:33 +01:00 |
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b019cd04f0
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Only 10k determinants max in qp_edit
|
2016-02-22 23:33:30 +01:00 |
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f71fa7ff6b
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Reduced memory in qp_edit
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2016-02-19 23:53:23 +01:00 |
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32208d35f9
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Using streams in determinants
|
2016-02-19 23:46:16 +01:00 |
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e4043cda0d
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Accelerated qp_edit with large multi-determinant wave functions
|
2016-02-19 22:16:17 +01:00 |
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21143afb4f
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Fixed #140
|
2016-02-19 19:04:03 +01:00 |
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d4357a0042
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Removed qp_edit.ml from repository
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2016-02-19 18:46:46 +01:00 |
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20a857c446
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Distributed PT2
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2016-02-19 00:20:28 +01:00 |
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Emmanuel Giner
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bc6c26fb73
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Add the FOBOCI routines
|
2016-02-17 17:15:54 +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 |
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TApplencourt
|
33d70af2e5
|
Correct the qmcpack script
|
2016-02-04 18:50:40 +01:00 |
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d94138cfed
|
Corrected bug when writing pseudo to EZFIO
|
2016-02-03 00:37:03 +01:00 |
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8a566b1e63
|
Implemented Spherical AOs
|
2016-01-27 00:19:08 +01:00 |
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6162685051
|
Corrected qp_print_basis
|
2016-01-26 15:17:25 +01:00 |
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6361e1bf9c
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Merge thomas
|
2016-01-26 15:05:46 +01:00 |
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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 |
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6281d6b658
|
Added basis sets as text files.
|
2016-01-25 23:38:07 +01:00 |
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42b0f7ed13
|
Pseudo is set by ocaml functions
|
2016-01-25 22:45:23 +01:00 |
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4696e3d5a9
|
Pseudo in OCaml
|
2016-01-25 15:44:15 +01:00 |
|
TApplencourt
|
377831ff6f
|
Add qmcpack pack converter
|
2016-01-15 11:52:32 +01:00 |
|
Thomas Applencourt
|
eae5729c85
|
Merge pull request #31 from scemama/master
Merge with Scema
|
2016-01-14 17:05:16 +01:00 |
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391c7b3362
|
source quantum_package.rc in travis
|
2016-01-14 17:03:55 +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 |
|
TApplencourt
|
d8fa797cf8
|
Add basis set in qp
|
2016-01-14 15:17:57 +01:00 |
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06cada2d92
|
Minor changes in tests
|
2016-01-06 20:53:40 +01:00 |
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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
|
786e2989d1
|
init microlist
|
2015-12-16 15:05:57 +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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b39ae633a4
|
1.d-4 threshold in orthonormalization
|
2015-12-08 15:43:36 +01:00 |
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f51269dd79
|
Corrected date in Git.ml
|
2015-12-08 14:40:23 +01:00 |
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cdb7f35e48
|
tput sgr0 after vim
|
2015-12-08 12:21:05 +01:00 |
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88205e0b25
|
Added Git.ml generation in ocaml
|
2015-12-08 11:39:24 +01:00 |
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cc56ac8d3a
|
Task Server
|
2015-12-07 22:05:41 +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 |
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cdf11866c4
|
Created task server in ocaml
|
2015-12-03 23:51:10 +01:00 |
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408862dc1b
|
Exists -> exist
|
2015-12-01 23:16:04 +01:00 |
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7f4634e49b
|
Isolated SVD routine
|
2015-11-27 10:15:46 +01:00 |
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4855837019
|
tput init -> tput sgr0
|
2015-11-27 09:37:16 +01:00 |
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281c6aae33
|
Added tput after vim
|
2015-11-27 09:20:28 +01:00 |
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89a376512a
|
Added list of basis sets
|
2015-11-25 23:46:09 +01:00 |
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aaa780358e
|
Typo
|
2015-11-25 10:46:53 +01:00 |
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5fb8b03e67
|
Documentation
|
2015-11-24 17:31:22 +01:00 |
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e432dc8ea3
|
Added possibility to put a basis set in a file
|
2015-11-24 17:21:38 +01:00 |
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|
ccf7f5a741
|
Corrected bug with multiple basis sets
|
2015-11-22 15:18:51 +01:00 |
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|
d56c9dcb0f
|
Option to add automatically dummy basis functions
|
2015-11-17 22:25:26 +01:00 |
|
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|
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 |
|
|
|
5470e05913
|
Added target_pt2_qmc
|
2015-10-19 17:28:08 +02:00 |
|
|
|
efe8cbe28d
|
Sort gitignore in ocaml
|
2015-10-17 15:54:29 +02:00 |
|
|
|
e01ac55470
|
Bug in pseudo
|
2015-10-17 15:01:15 +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 |
|
|
|
dc3cfb9dbd
|
English
|
2015-10-06 15:33:11 +02:00 |
|
|
|
6476d432be
|
Added EZFIO.cfg for CISD
|
2015-09-22 09:47:07 +02:00 |
|
|
|
2d493fe9c0
|
MRCC Manu
|
2015-09-08 15:29:05 +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 |
|
|
|
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 |
|
|
|
72dbdff2c6
|
Add truncate_wf in Determinants
|
2015-07-03 14:55:09 +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
|
93eafd009d
|
Update the EZFIO.cfg with the new keyword
|
2015-06-18 15:04:44 +02:00 |
|
Thomas Applencourt
|
abbcb3195a
|
Change global variable
|
2015-06-18 11:11:14 +02:00 |
|
|
|
96a16cc46e
|
Little changes
|
2015-06-11 16:25:35 +02:00 |
|
|
|
0a72c3af4c
|
Minor changes
|
2015-06-09 11:15:56 +02:00 |
|
Thomas Applencourt
|
f35b20d7f4
|
Fix ocaml #8
|
2015-06-08 18:16:28 +02:00 |
|
Thomas Applencourt
|
e259962e35
|
Try to debug
|
2015-06-08 15:16:28 +02:00 |
|
Thomas Applencourt
|
e99034d3f9
|
Try to merge...
|
2015-06-03 14:03:11 +02:00 |
|
Thomas Applencourt
|
985592ad89
|
Fix ocaml makefile
|
2015-06-03 13:23:10 +02:00 |
|
Thomas Applencourt
|
1ef8ff12fd
|
Corrent create_executables_list.sh path
|
2015-06-03 12:03:12 +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 |
|
Thomas Applencourt
|
dff2d2f8fa
|
Fix for travis (add Read_compilation)
|
2015-05-26 16:09:09 +02:00 |
|
Thomas Applencourt
|
7f6a006881
|
Fix issue when needed module is empty and beter rule for ocaml
|
2015-05-26 10:13:27 +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 |
|
|
|
e50e967018
|
Added Davidson in MRCC
|
2015-05-21 10:15:13 +02:00 |
|
|
|
92209e7df9
|
-p option for pseudos OK
|
2015-05-04 20:23:06 +02:00 |
|
|
|
8fab38fcc0
|
InteRgrals corrected
|
2015-05-04 20:19:59 +02:00 |
|
Thomas Applencourt
|
1a9ced8f25
|
Merge with ao_normalized_ordered_....
|
2015-05-04 19:05:28 +02:00 |
|
Thomas Applencourt
|
ae4bc3d71b
|
Don't use pseudo by default
|
2015-05-02 15:14:50 +02:00 |
|
Thomas Applencourt
|
cdc9f46428
|
Suport pseudo in qp_create
|
2015-05-02 14:50:23 +02:00 |
|
Thomas Applencourt
|
af52b1c4c3
|
Fix merge issue
|
2015-05-01 10:37:05 +02:00 |
|
Thomas Applencourt
|
281dd89c25
|
Move create script into create folder
|
2015-04-30 14:10:41 +02:00 |
|
|
|
14d59648af
|
Changed ao_coef to ao_coef_normalized_ordered
|
2015-04-25 01:10:02 +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
|
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 |
|
Thomas Applencourt
|
70de4546b8
|
Merge pull request #8 from TApplencourt/master
Merge
|
2015-04-13 13:44:22 +02:00 |
|
Thomas Applencourt
|
e740bfa8bc
|
Fixing .gitignore
|
2015-04-13 13:19:54 +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 |
|
|
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9b2324ae51
|
Solved problem with lowercases
|
2015-04-07 10:17:38 +02:00 |
|
Thomas Applencourt
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e5c2d5ee65
|
add michel routine
|
2015-04-03 13:34:27 +02:00 |
|
Thomas Applencourt
|
11c0013992
|
Autobuild qp_edit.ml
|
2015-04-02 14:46:24 +02:00 |
|
Thomas Applencourt
|
88db8c9ae6
|
Add new type Disk_access (Read Write None)
|
2015-04-01 14:14:01 +02:00 |
|
Thomas Applencourt
|
2c0480fcd8
|
Ocaml generator need l_ezfio_name and not l_provider
|
2015-03-31 11:14:45 +02:00 |
|
Thomas Applencourt
|
951a4e35e0
|
CISD (SC)^2 into CISD (SC)^2 SELECTED cause is the name of the module
|
2015-03-31 09:33:16 +02:00 |
|
Thomas Applencourt
|
e9665c276c
|
Add cisd_sc2_selected to qp_edit
|
2015-03-30 17:56:17 +02:00 |
|
Thomas Applencourt
|
ed0aaefbea
|
Merge pull request #3 from LCPQ/master
Merge
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2015-03-30 12:13:02 +02:00 |
|
Thomas Applencourt
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53f473cfae
|
Add EZFIO.cfg to Hartree_fock
|
2015-03-30 11:17:09 +02:00 |
|
Thomas Applencourt
|
1cb8a7bdd9
|
Remove
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2015-03-30 10:48:52 +02:00 |
|
Thomas Applencourt
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94b0209b01
|
I guess with Input_full_ci is beter...
|
2015-03-30 10:38:13 +02:00 |
|
Thomas Applencourt
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fe93782666
|
ei_handler write Input_full_ci.ml
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2015-03-27 16:12:47 +01:00 |
|
|
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ad3a1792a5
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Corrected SegFault with ifort
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2015-03-26 23:38:40 +01:00 |
|
Thomas Applencourt
|
94e06e2a5b
|
Ocaml default on multiple files
|
2015-03-26 18:24:40 +01:00 |
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|
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ded78166db
|
Corrected ocaml makefile
|
2015-03-26 02:03:01 +01:00 |
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a500848a8b
|
Improved Ocaml makefile
|
2015-03-26 01:35:50 +01:00 |
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a6367d4b57
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Introduce ezfio_interface.py and EZFIO.cfg in Full_CI
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2015-03-24 19:52:01 +01:00 |
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a094629601
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Added Huckel guess and fixed compatibility with new EMSL
|
2015-03-20 11:34:24 +01:00 |
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b358afb610
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Changed bitmask_reference to bitmask_cas
|
2015-03-02 12:06:31 +01:00 |
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|
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e37bc2c15f
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Added -c option in qp_edit to only check input.
|
2015-02-23 14:26:12 +01:00 |
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b7beac4557
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Added var_pt2_ratio program to stop at a constant ratio variational/(variational+PT2)
|
2015-02-23 12:37:43 +01:00 |
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3530cb67d1
|
Bug when saving excited states solevd
|
2015-02-12 16:36:41 +01:00 |
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|
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1307a21dae
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Bug in EMSL interface corrected
|
2015-01-23 16:53:06 +01:00 |
|
