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
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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
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2016-01-05 01:38:35 +01:00 |
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b72c8a03f6
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Improved tests
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2016-01-05 01:04:52 +01:00 |
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a38290cce4
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Deterministic selection
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2016-01-04 10:11:40 +01:00 |
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Yann Garniron
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389ad54e50
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forgot some deallocates
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2016-01-03 10:14:43 +01:00 |
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Yann Garniron
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aa6d4c23a5
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cleaning
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2016-01-03 10:07:03 +01:00 |
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1e15ebd70b
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Changed default threshold for HF and davidson
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2016-01-02 22:02:24 +01:00 |
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26cc06de49
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Renamed cisd_selection in cisd_selected
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2016-01-02 21:59:03 +01:00 |
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e4b86d9e2b
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Fixed MP2 and MP2 wf
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2016-01-02 21:45:28 +01:00 |
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Yann Garniron
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16135a7248
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reduced RAM requirement
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2016-01-01 11:47:17 +01:00 |
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Yann Garniron
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d48ff4c00e
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removed merdge - buffer size = 8192
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2015-12-30 11:35:06 +01:00 |
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Yann Garniron
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e207c1d51a
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subroutine merdge
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2015-12-18 16:19:09 +01:00 |
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Yann Garniron
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0ffefd2f75
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microlist for is_connected_to
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2015-12-18 14:29:45 +01:00 |
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Yann Garniron
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97bc25183f
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bug in idx_microlist
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2015-12-18 13:40:03 +01:00 |
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Yann Garniron
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3fd6e3c83b
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optimized
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2015-12-18 12:07:49 +01:00 |
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Yann Garniron
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9a515ed0b6
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better microlist
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2015-12-17 22:06:57 +01:00 |
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Yann Garniron
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424682a7a1
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apparently working microlist
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2015-12-16 16:41:22 +01:00 |
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Yann Garniron
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786e2989d1
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init microlist
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2015-12-16 15:05:57 +01:00 |
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9c94916ad1
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Print error in configure for travis
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2015-12-11 15:09:19 +01:00 |
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53ba951186
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Added canonical orthogonalization and accelerated Tasks
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2015-12-09 18:53:38 +01:00 |
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e85a5927a1
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Natural orbitals using SVD
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2015-12-08 13:24:43 +01:00 |
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989b087f59
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Merge lpqsv26:/home/caffarel/quantum_package
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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
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2015-12-04 20:02:35 +01:00 |
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Yann Garniron
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27748e81d5
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some cleaning in MRCC_dress
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2015-12-02 12:25:50 +01:00 |
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garniron
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3d98477522
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Merge pull request #6 from LCPQ/master
merge with LCPQ
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2015-12-02 12:21:45 +01:00 |
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Yann Garniron
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280d81deed
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bug in MRCC_dress
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2015-12-02 11:59:01 +01:00 |
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199d7ae0d8
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Save wavefunction in CISD
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2015-12-01 23:07:29 +01:00 |
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2ea2bf2e36
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Save wavefunction in CISD
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2015-12-01 23:06:52 +01:00 |
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94cf7c2b32
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AO integrals with ZeroMQ
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2015-12-01 16:32:01 +01:00 |
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4f3c07f54e
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LinearAlgebra
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2015-11-30 20:57:41 +01:00 |
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6d05c72143
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Added CAS-SCF module
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2015-11-30 19:36:18 +01:00 |
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1d58caea77
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Corrected bug in CISD selected
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2015-11-30 14:54:37 +01:00 |
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dd78dd4324
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Hartree-Fock with less MOs than AOs OK
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2015-11-27 19:14:36 +01:00 |
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e1e2a1d3e4
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Corrected bug for large PT2
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2015-11-27 15:20:15 +01:00 |
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ad4dc469cc
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SCF works with non-square matrices
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2015-11-27 11:48:12 +01:00 |
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627d405e54
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Default level shift is 0.5 au
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2015-11-27 09:03:03 +01:00 |
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61bcd8c103
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Eigenvalues are now printed with the correct sign
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2015-11-26 15:00:02 +01:00 |
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e8d5738b76
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Merge eos:/users/p0510/caffarel/quantum_package
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2015-11-25 18:08:40 +01:00 |
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8ca2815964
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Added CAS+S
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2015-11-25 11:49:42 +01:00 |
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f0303feb7f
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Added EZFIO.cfg of MP2 module
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2015-11-25 10:36:10 +01:00 |
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afbdda0dab
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README
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2015-11-25 03:05:49 +01:00 |
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8176291618
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Maybe repaired perturb_buffer_by_mono
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2015-11-24 18:32:52 +01:00 |
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3d7687e3c3
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Accelerated diagonal element calculations in PT2
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2015-11-24 17:01:09 +01:00 |
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6cf3dcca0b
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Extended template for pt2
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2015-11-24 11:40:49 +01:00 |
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2a5cb23fd9
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Added template for pt2_equations
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2015-11-24 11:16:14 +01:00 |
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007e234997
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bitstring_to_list_ab
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2015-11-20 19:51:56 +01:00 |
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26d02019ed
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Added MP2 wave function
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2015-11-20 13:03:15 +01:00 |
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ecbaf5bd39
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Changed i_H_psi to i_H_psi_minilist when minilist is used
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2015-11-20 09:26:45 +01:00 |
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9b03a9d2c7
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Merge branch 'i_H_psi' of https://github.com/garniron/quantum_package into garniron-i_H_psi
Conflicts:
config/gfortran.cfg
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2015-11-20 01:11:19 +01:00 |
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Yann Garniron
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806d7be98b
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added is_connected_to
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2015-11-19 21:20:43 +01:00 |
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Yann Garniron
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8a67f8e7d9
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added create_minilist_find_previous
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2015-11-19 20:57:44 +01:00 |
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Yann Garniron
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54ec552c14
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simple untested minilist for all perturbations
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2015-11-19 17:18:08 +01:00 |
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Yann Garniron
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132c74e60b
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minilist simple pour epstein 2x2
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2015-11-19 15:06:56 +01:00 |
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62a8253244
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Introduced Schwartz screening in map_get
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2015-11-16 22:08:36 +01:00 |
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1d2631f7df
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Print in QMC
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2015-11-16 20:14:25 +01:00 |
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1e336aeca1
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Added Schwartz in AOs
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2015-11-16 20:13:06 +01:00 |
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0c84015982
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Added level shift in Hartree-Fock
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2015-11-16 19:00:49 +01:00 |
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e033596481
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Corrected Hartree-Fock MOs when not converged
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2015-11-13 10:51:03 +01:00 |
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2e27f8bd37
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openmp in qmcchem
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2015-11-11 12:27:33 +01:00 |
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garniron
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150b0f3a13
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Merge pull request #2 from LCPQ/master
merge with LCPQ
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2015-11-09 10:49:43 +01:00 |
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Yann Garniron
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8f7487dee5
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updated H_u_0 to match the method used in H_u_0_mrcc
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2015-11-09 10:16:13 +01:00 |
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60a13efccd
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Shells in README
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2015-11-08 21:37:50 +01:00 |
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696dcafed8
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Update readme
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2015-11-08 21:02:55 +01:00 |
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ce147c719e
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Added missing EZFIO.cfg file in CISD
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2015-11-07 11:29:06 +01:00 |
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ca780fa6bd
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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
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2015-11-07 01:38:20 +01:00 |
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2d3ba8003b
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Accelerated CIPSI reducing buffers in generate_h_apply
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2015-11-07 01:21:54 +01:00 |
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Yann Garniron
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a6163512e1
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optimized minilist order
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2015-11-05 15:05:19 +01:00 |
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Yann Garniron
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238a5d6dd6
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removed some unused functions
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2015-11-04 16:24:12 +01:00 |
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Yann Garniron
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c3bbbd60de
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corrected bug in H_u_0_mrcc and get_s2_u0
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2015-11-04 11:37:13 +01:00 |
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Yann Garniron
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4eed037ecf
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corrected parallelism bug
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2015-11-02 20:56:02 +01:00 |
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Yann Garniron
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67836776e1
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optimized H_u_0_mrcc and get_s2_u0 - some unused functions commented out
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2015-11-01 08:57:01 +01:00 |
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Yann Garniron
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3eec2f5683
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det_connections removed - some useless functions commented out
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2015-10-31 18:42:46 +01:00 |
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Yann Garniron
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1064e7470b
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no more connected_to_ref in mrcc_dress + cleaning
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2015-10-29 11:40:11 +01:00 |
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Yann Garniron
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48c91aeda7
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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
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2015-10-26 08:31:44 +01:00 |
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Yann Garniron
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cad30f56f9
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connected_to_ref
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2015-10-25 21:23:12 +01:00 |
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Yann Garniron
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d1c1ae8cb4
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connected_to_ref
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2015-10-23 17:10:04 +02:00 |
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Yann Garniron
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0232df92af
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Merging and update doc
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2015-10-23 10:00:24 +02:00 |
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Yann Garniron
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acaa0c7636
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Merging
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2015-10-23 09:51:43 +02:00 |
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Yann Garniron
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47cc54f668
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filter_connected_davidson sans proxy
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2015-10-22 11:24:04 +02:00 |
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Yann Garniron
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9186be8c56
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tri alpha/beta simple pour filter_connected_davidson
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2015-10-22 11:10:20 +02:00 |
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Yann Garniron
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b6000270ca
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tri alpha/beta simple pour filter_connected_davidson
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2015-10-21 15:50:15 +02:00 |
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3916394328
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Bug corrected
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2015-10-19 20:14:47 +02:00 |
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5470e05913
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Added target_pt2_qmc
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2015-10-19 17:28:08 +02:00 |
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5409607372
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Accelerated pseudopotentials
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2015-10-17 02:19:36 +02:00 |
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1363b436e3
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Accelerated pseudopotentials
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2015-10-16 14:33:57 +02:00 |
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e28de8a15e
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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
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2015-10-16 13:55:32 +02:00 |
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Yann Garniron
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4af7cf1104
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minilist simple pour mrcc_dress
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2015-10-16 13:14:19 +02:00 |
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Yann Garniron
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bbbc72341a
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minilist primitive/tri par alpha en cours
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2015-10-16 13:06:19 +02:00 |
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57b9f1d0c2
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Merge branch 'master' of github.com:scemama/quantum_package
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2015-10-13 09:27:14 +02:00 |
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dc3cfb9dbd
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English
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2015-10-06 15:33:11 +02:00 |
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f04e6619a5
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Memory allocation bug in Huckel guess corrected
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2015-09-22 13:35:42 +02:00 |
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8b8946f1e3
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OpenMP reduction bug for large systems solved
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2015-09-22 13:05:42 +02:00 |
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6476d432be
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Added EZFIO.cfg for CISD
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2015-09-22 09:47:07 +02:00 |
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