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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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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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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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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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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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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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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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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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cd4511e29b
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removed rogue line of code
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2015-11-19 17:29:22 +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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40cf14a5e5
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Memory bug also in S2
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2015-11-18 00:29:52 +01:00 |
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90c24d9dac
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Memory bug also in S2
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2015-11-18 00:28:58 +01:00 |
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029547820a
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Allocatable array instead of automatic array in Davidson
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2015-11-18 00:18:18 +01:00 |
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74bb562f40
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Memory bug in Davidson corrected
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2015-11-17 23:57:55 +01:00 |
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d56c9dcb0f
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Option to add automatically dummy basis functions
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2015-11-17 22:25:26 +01:00 |
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635ff3dc02
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Print correctly % in pseudo
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2015-11-17 12:20:50 +01:00 |
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8af721f452
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Acelerated pseudo integrals
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2015-11-17 12:13:33 +01:00 |
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4679023df9
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Added Davidson threshold in EZFIO
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2015-11-17 00:16:15 +01:00 |
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b3d0c06209
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Added integrals access benchmark
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2015-11-17 00:16:00 +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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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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6a640567e8
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Davidson optimization
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2015-11-13 17:36:29 +01:00 |
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b7e20b3493
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Corrected mysterious openmp bug
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2015-11-13 13:38:42 +01:00 |
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66e1ef316d
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Barrier is not implicit after OMP_SINGLE
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2015-11-13 13:22:25 +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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bc0d6624ac
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If associated
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2015-11-12 01:12:24 +01:00 |
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1e15823494
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Added guess_lowest_state
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2015-11-12 01:08:04 +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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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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