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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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6025113cbc
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Canonical orthonormalization
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2015-12-09 10:18:12 +01:00 |
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fe2531a5dd
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Add SVD in natural orbitals
Conflicts:
src/Utils/LinearAlgebra.irp.f
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2015-12-08 15:44:09 +01:00 |
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b39ae633a4
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1.d-4 threshold in orthonormalization
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2015-12-08 15:43:36 +01:00 |
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72925c9857
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touch only if executable
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2015-12-08 15:03:56 +01:00 |
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f51269dd79
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Corrected date in Git.ml
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2015-12-08 14:40:23 +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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e27a7ccec1
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touch only if executable
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2015-12-08 12:23:03 +01:00 |
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cdb7f35e48
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tput sgr0 after vim
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2015-12-08 12:21:05 +01:00 |
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88205e0b25
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Added Git.ml generation in ocaml
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2015-12-08 11:39:24 +01:00 |
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e223b1b7e4
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Add ZMQ before ocaml install
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2015-12-08 11:31:02 +01:00 |
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7f65192e68
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Added ZMQ in ocaml installation
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2015-12-07 22:26:42 +01:00 |
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cc56ac8d3a
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Task Server
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2015-12-07 22:05:41 +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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cdf11866c4
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Created task server in ocaml
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2015-12-03 23:51:10 +01:00 |
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Anthony Scemama
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e6d9cd894a
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Merge pull request #122 from garniron/master
bug in MRCC_dress
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2015-12-02 16:09:13 +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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3a4b41257f
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Transposed arrays for pseudos
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2015-12-02 00:32:04 +01:00 |
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408862dc1b
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Exists -> exist
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2015-12-01 23:16:04 +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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Anthony Scemama
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61ba61060d
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Merge pull request #121 from scemama/master
AO Integrals with ZeroMQ
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2015-12-01 16:58:45 +01:00 |
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cf12806fc7
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Forgot file
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2015-12-01 16:45:41 +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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665638ebc0
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configure OK with ZeroMQ
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2015-12-01 12:34:24 +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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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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garniron
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b2f3982486
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Merge pull request #5 from LCPQ/master
merge with LCPQ
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2015-11-26 12:37:36 +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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