Emmanuel Giner
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8f5ba570ea
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Comments of Anthony taken into account
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2016-02-18 11:33:26 +01:00 |
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Anthony Scemama
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782abd92b1
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PT2(k), CI_energy(k) in full_ci.irp.f
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2016-02-18 11:17:33 +01:00 |
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Emmanuel Giner
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286ca3b61c
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corrected problem in cas_s_selected because of the connected_to_ref_by_mono
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2016-02-17 17:18:48 +01:00 |
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Emmanuel Giner
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bc6c26fb73
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Add the FOBOCI routines
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2016-02-17 17:15:54 +01:00 |
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Emmanuel Giner
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cc71d6f83d
|
Added OVB_effective_Hamiltonian
|
2016-02-17 12:22:45 +01:00 |
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Emmanuel Giner
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27a121bc1b
|
added print_hcc and OVB plugin
|
2016-02-17 10:52:57 +01:00 |
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Emmanuel Giner
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19e276fc0d
|
added the mulliken and hyperfine coupling constants analysis
|
2016-02-16 18:32:53 +01:00 |
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Emmanuel Giner
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6bbc24c1ec
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Added the diagonalize_s2 option
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2016-02-16 17:43:26 +01:00 |
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Emmanuel Giner
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2127503405
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added tests for all_1h_1p
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2016-02-16 12:34:04 +01:00 |
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Emmanuel Giner
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843a9b3b88
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Added H_apply.irp.f in All_singles
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2016-02-16 11:26:24 +01:00 |
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Emmanuel Giner
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92dd252be0
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added the All_singles module
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2016-02-16 11:14:19 +01:00 |
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Lorenzo Tenti
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6d30dabc8b
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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
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7c91cfbe52
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qp -> qmcpack support now more than 64 MO for the det representation
|
2016-02-08 14:39:23 +01:00 |
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TApplencourt
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8c5338a081
|
Working MO git add plugins/qmcpack/qp_convert_qmcpack_to_ezfio.py!
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2016-02-08 11:10:24 +01:00 |
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TApplencourt
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5d2434e19c
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qp_convert_qmcpack_from_ezfio -> qp_convert_qmcpack_to_ezfio
|
2016-02-08 09:03:00 +01:00 |
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TApplencourt
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33d70af2e5
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Correct the qmcpack script
|
2016-02-04 18:50:40 +01:00 |
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Thomas Applencourt
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0dbd2ad08b
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Update qp_convert_qmcpack_from_ezfio.py
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2016-02-03 17:46:14 +01:00 |
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ccc061fbeb
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Introduced MR-CEPA. Not working yet
|
2016-01-28 14:50:24 +01:00 |
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8a566b1e63
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Implemented Spherical AOs
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2016-01-27 00:19:08 +01:00 |
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790e46f506
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Moved Python script for qmcpack in qmcpack module
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2016-01-26 15:08:09 +01:00 |
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1bbb2d3e3d
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Repaired tests
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2016-01-26 00:26:27 +01:00 |
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ef81bcb0b4
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Corrected
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2016-01-19 17:35:32 +01:00 |
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ae9599c601
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Added qmcpack module
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2016-01-19 17:06:57 +01:00 |
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824c539800
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Level shift was misplaced
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2016-01-18 23:11:55 +01:00 |
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3aaa879d8a
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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
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Improved tests
|
2016-01-05 01:04:52 +01:00 |
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a38290cce4
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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
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aa6d4c23a5
|
cleaning
|
2016-01-03 10:07:03 +01:00 |
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|
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1e15ebd70b
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Changed default threshold for HF and davidson
|
2016-01-02 22:02:24 +01:00 |
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26cc06de49
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Renamed cisd_selection in cisd_selected
|
2016-01-02 21:59:03 +01:00 |
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|
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e4b86d9e2b
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Fixed MP2 and MP2 wf
|
2016-01-02 21:45:28 +01:00 |
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Yann Garniron
|
16135a7248
|
reduced RAM requirement
|
2016-01-01 11:47:17 +01:00 |
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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 |
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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 |
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Yann Garniron
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786e2989d1
|
init microlist
|
2015-12-16 15:05:57 +01:00 |
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|
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9c94916ad1
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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
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Natural orbitals using SVD
|
2015-12-08 13:24:43 +01:00 |
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989b087f59
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Merge lpqsv26:/home/caffarel/quantum_package
|
2015-12-04 20:08:25 +01:00 |
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caffarel
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df6ca0ee05
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Downgraded ZeroMQ to 4.0.7
|
2015-12-04 20:02:35 +01:00 |
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Yann Garniron
|
27748e81d5
|
some cleaning in MRCC_dress
|
2015-12-02 12:25:50 +01:00 |
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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 |
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|
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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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|
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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 |
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|
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1d58caea77
|
Corrected bug in CISD selected
|
2015-11-30 14:54:37 +01:00 |
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|
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dd78dd4324
|
Hartree-Fock with less MOs than AOs OK
|
2015-11-27 19:14:36 +01:00 |
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|
|
e1e2a1d3e4
|
Corrected bug for large PT2
|
2015-11-27 15:20:15 +01:00 |
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|
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ad4dc469cc
|
SCF works with non-square matrices
|
2015-11-27 11:48:12 +01:00 |
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|
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627d405e54
|
Default level shift is 0.5 au
|
2015-11-27 09:03:03 +01:00 |
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|
|
61bcd8c103
|
Eigenvalues are now printed with the correct sign
|
2015-11-26 15:00:02 +01:00 |
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|
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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 |
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|
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 |
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|
|
8176291618
|
Maybe repaired perturb_buffer_by_mono
|
2015-11-24 18:32:52 +01:00 |
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|
|
3d7687e3c3
|
Accelerated diagonal element calculations in PT2
|
2015-11-24 17:01:09 +01:00 |
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|
|
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 |
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|
007e234997
|
bitstring_to_list_ab
|
2015-11-20 19:51:56 +01:00 |
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26d02019ed
|
Added MP2 wave function
|
2015-11-20 13:03:15 +01:00 |
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|
|
ecbaf5bd39
|
Changed i_H_psi to i_H_psi_minilist when minilist is used
|
2015-11-20 09:26:45 +01:00 |
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|
|
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 |
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|
|
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 |
|
|
|
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 |
|
