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8a5585c4be
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Merge branch 'master' of https://github.com/scemama/quantum_package into scemama-master
Conflicts:
ocaml/qp_create_ezfio_from_xyz.ml
ocaml/qp_edit.ml
tests/bats/qp.bats
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2016-01-26 14:43:09 +01:00 |
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fa2187fea0
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Corrected again bug for 64th MO
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2016-01-26 01:08:07 +01:00 |
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42b0f7ed13
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Pseudo is set by ocaml functions
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2016-01-25 22:45:23 +01:00 |
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a78852b96a
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Corrected bug in Slater rules (64th MO)
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2016-01-25 22:17:55 +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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TApplencourt
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f8d44cc0c5
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Fixing issue
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2016-01-14 17:00:46 +01:00 |
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TApplencourt
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1969a463fe
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Some modif for the interface with qmcpack
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2016-01-14 15:18:31 +01:00 |
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06cada2d92
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Minor changes in tests
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2016-01-06 20:53:40 +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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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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97a966df04
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Threshold in MO transformation
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2016-01-02 22:04:24 +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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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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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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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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6cd35b90bf
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thr
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2015-12-11 15:32:05 +01:00 |
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ffaa461afc
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Added thresh to constants
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2015-12-11 14:52:29 +01:00 |
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13857ccebe
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Using normalized atomic basis functions now
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2015-12-11 14:32:41 +01:00 |
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204984bdd8
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Fixed AO integrals (reliable socket)
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2015-12-09 23:20:34 +01:00 |
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9661db8cf8
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Updated bitmasks when the number of MOs is < ao_num
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2015-12-09 21:21:03 +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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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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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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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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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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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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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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