Anthony Scemama
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d7c3133903
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Merge pull request #120 from scemama/master
Hartree-Fock with less MOs than AOs OK
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2015-11-27 19:52:29 +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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88c47b1f73
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Trap linear dependencies in basis set
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2015-11-27 10:30:50 +01:00 |
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7f4634e49b
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Isolated SVD routine
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2015-11-27 10:15:46 +01:00 |
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4855837019
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tput init -> tput sgr0
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2015-11-27 09:37:16 +01:00 |
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281c6aae33
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Added tput after vim
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2015-11-27 09:20:28 +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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8b664eb8f3
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qp_install_module creates a default main and installs
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2015-11-27 09:02:20 +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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47ac033293
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Removed dead code in pseudopotentials
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2015-11-26 14:54:40 +01:00 |
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89a376512a
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Added list of basis sets
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2015-11-25 23:46:09 +01:00 |
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d3530303ed
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QP_ROOT in install scripts
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2015-11-25 18:59:49 +01:00 |
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6b02b622ba
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Added print in configure for debugging
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2015-11-25 18:55:06 +01:00 |
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109e3946eb
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Added print in configure for debugging
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2015-11-25 18:39:49 +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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Michel Caffarel
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6cad30269f
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Guess based on the overlap matrix of AOs to remove linear dependencies
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2015-11-25 18:04:05 +01:00 |
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c6dd986ad2
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ZeroMQ installation OK
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2015-11-25 13:57:40 +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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aaa780358e
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Typo
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2015-11-25 10:46:53 +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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985090e885
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Static array sizes in integrals
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2015-11-25 10:18:34 +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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1254176e90
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Prefetching in map_integrals
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2015-11-25 03:02:19 +01:00 |
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bef37a721c
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Filter_connected accelerated
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2015-11-25 02:01:40 +01:00 |
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d05c851ba6
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cleaning
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2015-11-25 01:08:31 +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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Anthony Scemama
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9fbc5afc50
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Merge pull request #119 from scemama/master
Acceleration of PT2 and extra basis sets
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2015-11-24 17:36:03 +01:00 |
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5fb8b03e67
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Documentation
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2015-11-24 17:31:22 +01:00 |
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e432dc8ea3
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Added possibility to put a basis set in a file
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2015-11-24 17:21:38 +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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Anthony Scemama
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764e8588bf
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Merge pull request #118 from scemama/master
Corrected bug with multiple basis sets
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2015-11-22 15:25:18 +01:00 |
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ccf7f5a741
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Corrected bug with multiple basis sets
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2015-11-22 15:18:51 +01:00 |
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Anthony Scemama
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9e24f7d6c1
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Merge pull request #117 from scemama/master
Accelerate selection + PT2
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2015-11-21 00:42:34 +01:00 |
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17b45ba194
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Accelerated bitstring_to_list_ab
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2015-11-21 00:32:58 +01:00 |
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a3e12f3d33
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Accelerated filter_connected_i_H_psi0 for large N_int
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2015-11-20 22:43:34 +01:00 |
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5d253ea84b
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Accelerated diag_h_mat_elem
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2015-11-20 22:11:22 +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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Anthony Scemama
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3409fa213a
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Merge pull request #116 from scemama/master
Acceleration of selection + PT2
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2015-11-20 11:23:43 +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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a9b9b6961c
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removed -msse4_2 from gfortran config file
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2015-11-20 09:05:12 +01:00 |
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19ee965a7f
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Merge branch 'garniron-i_H_psi'
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2015-11-20 01:32:23 +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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8011692042
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Corrected bug in pseudo
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2015-11-20 01:04:38 +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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