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dc590f5bb5
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Compiles again
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2015-01-08 20:35:29 +01:00 |
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Manu
|
077816dfff
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Minor changes
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2015-01-07 17:59:31 +01:00 |
|
Manu
|
0242bf9303
|
Molden interface
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2015-01-07 16:52:58 +01:00 |
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|
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fd5f3dfcff
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Logfactorial for binom
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2014-10-16 23:13:38 +02:00 |
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5119450119
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Accelerated openmp selection
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2014-10-14 17:30:30 +02:00 |
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1f17af5306
|
NEEDS IRPF90 1.4.1 -- Cleaned all PROVIDEs
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2014-10-08 23:24:55 +02:00 |
|
Manu
|
8718f5fd35
|
minor changes
|
2014-10-06 15:49:16 +02:00 |
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|
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0a8ebcfbd3
|
Test fock orb
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2014-10-04 09:28:35 +02:00 |
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34d81fc372
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MO to AO and AO to MO subroutines
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2014-10-03 15:24:04 +02:00 |
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9a439a25ac
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Added progress bar
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2014-10-02 01:06:13 +02:00 |
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636d6b2e0d
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Hartree-Fock is lightning fast
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2014-09-22 20:19:56 +02:00 |
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1316735589
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Added key -> i,j,k,l function in maps
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2014-09-19 11:32:45 +02:00 |
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Anthony Scemama
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9bce6b8a2e
|
Added default for n_int in ocaml
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2014-09-17 11:49:00 +02:00 |
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|
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563a8bea4d
|
Added xyz types in symmetry (ocaml)
|
2014-08-27 16:38:13 +02:00 |
|
Manu
|
ce7ee6cc6f
|
Fixed bug in FCI
|
2014-07-16 15:35:51 +02:00 |
|
|
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849c57e6d9
|
Changed control-C to sig_usr2
|
2014-07-14 17:10:50 +02:00 |
|
Manu
|
762fbd41cc
|
parameters.irp.f
|
2014-07-09 22:44:42 +02:00 |
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|
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ff86d51c5f
|
Hartree-Fock works well
|
2014-06-25 14:58:58 +02:00 |
|
|
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103a3d92f4
|
Acceleration for single ref methods
|
2014-06-06 16:19:14 +02:00 |
|
Manu
|
04bf05d8ad
|
CISD_SC2_selected works better, new pertrubation sc2, better selection
|
2014-06-01 22:03:26 +02:00 |
|
Manu
|
868ef807bd
|
CISD_SC2 ok, CISD_SC2_selected ok
|
2014-05-30 18:07:04 +02:00 |
|
|
|
9af8b74f4a
|
Add the possibility to abort cleanly a running Davidson or integrals
|
2014-05-26 23:02:29 +02:00 |
|
|
|
37a639c62c
|
Cleaned selection.
|
2014-05-26 13:09:32 +02:00 |
|
|
|
583e8859d0
|
CISD is cleaned. Perturbation/selection is broken
|
2014-05-25 01:18:41 +02:00 |
|
|
|
741cd36db2
|
Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/CISD/README.rst
src/CISD/SC2.irp.f
src/CISD/cisd.irp.f
src/Dets/README.rst
src/Dets/determinants.irp.f
src/Dets/slater_rules.irp.f
src/Perturbation/README.rst
|
2014-05-24 03:29:35 +02:00 |
|
|
|
64a14b52e9
|
Selection and perturbation work. Introduced new tests.
|
2014-05-24 02:39:18 +02:00 |
|
Manu
|
9e16c5526a
|
Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/Hartree_Fock/README.rst
|
2014-05-21 22:42:13 +02:00 |
|
Manu
|
14c43916ca
|
Changes in /Hartree_Fock/README.srt
|
2014-05-21 22:41:26 +02:00 |
|
|
|
62811d792b
|
Bug in Lowdin orthonormalization openMP
|
2014-05-21 18:35:14 +02:00 |
|
Manu
|
3b18250977
|
CIS(DT) works
|
2014-05-19 18:35:56 +02:00 |
|
|
|
13ee3531ee
|
Acceleration of filter_connected and Davidson
|
2014-05-16 09:42:28 +02:00 |
|
|
|
e1d2a79b3b
|
Davidson multistates works in a very standard version
|
2014-05-14 22:36:59 +02:00 |
|
|
|
3e7c65d858
|
Updated documentation
|
2014-05-14 00:01:31 +02:00 |
|
|
|
b02cfe8dc3
|
CISD OK
|
2014-05-13 13:57:58 +02:00 |
|
|
|
cd418ee484
|
Added Bi-electronic integrals module
|
2014-04-17 23:50:51 +02:00 |
|
|
|
0764aa259d
|
Added Mono Integrals. Works in openMP
|
2014-04-16 22:16:32 +02:00 |
|
|
|
e1ed65a1a6
|
Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/Utils/README.rst
|
2014-04-15 10:45:05 +02:00 |
|
|
|
726ee68187
|
MO SCF iterations
|
2014-04-15 10:44:22 +02:00 |
|
|
|
7ed4489fe1
|
Tests more general
|
2014-04-07 22:47:34 +02:00 |
|
|
|
74c2658546
|
Run tests in parallel using python multiprocessing pool
|
2014-04-07 21:15:01 +02:00 |
|
|
|
c70e4591a9
|
Tests for integration
|
2014-04-07 20:01:30 +02:00 |
|
|
|
550547e54b
|
Added checked inputs for tests.
|
2014-04-07 00:39:18 +02:00 |
|
|
|
f0cba523df
|
Auto insert HTTP links to other modules in the README.rst file.
|
2014-04-04 00:47:13 +02:00 |
|
|
|
166df2ba8d
|
Auto-update README.rst
|
2014-04-04 00:41:43 +02:00 |
|
|
|
01aae7bf4d
|
Added README.rst in all directories
|
2014-04-03 16:23:27 +02:00 |
|
|
|
20ed8c923a
|
Simplified Makefiles
|
2014-04-03 11:28:54 +02:00 |
|
|
|
f9f3fac7ff
|
Make all_modules and all_clean compiles in parallel. Added NEEDED_MODULES
|
2014-04-03 11:19:41 +02:00 |
|
|
|
a89f032e15
|
Added MOs and bitmasks
|
2014-04-03 01:59:48 +02:00 |
|
|
|
6c29d22aa2
|
Added Utils, Electrons, Ezfio, Nuclei, include, AOs.
|
2014-04-01 18:38:51 +02:00 |
|
