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1,393 Commits 6 Branches 5 Tags 93 MiB
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110 Commits

Author SHA1 Message Date
Anthony Scemama
ad3a1792a5 Corrected SegFault with ifort 2015-03-26 23:38:40 +01:00
Anthony Scemama
951538a01d Merge branch 'master' of github.com:scemama/quantum_package 
Conflicts:
	scripts/ezfio_interface.py
	scripts/install_ocaml.sh
 2015-03-26 01:02:12 +01:00
Anthony Scemama
cfb1aac932 Repaired QP 2015-03-26 00:44:37 +01:00
Anthony Scemama
6b2496d0ed Lots of cleaning in scripts and Makefiles 2015-03-26 00:33:45 +01:00
Manu
72eb7905bb add the possibility to avoid the skip in the generators with the select_max criterion and add a full_ci_no_skip.irp.f that uses it 2015-03-25 22:41:49 +01:00
Manu
29143cbe0a Fixed bugs of DDCI 2015-03-25 12:06:50 +01:00
Anthony Scemama
85d611c1ba Compiles with gfortran. Closes #33 2015-03-24 09:39:13 +01:00
Anthony Scemama
9676f62674 A lot of cleaning. Removed CIS_dressed. 2015-01-15 14:00:00 +01:00
Anthony Scemama
292261dc2a Added INSTALL.md 2015-01-09 23:52:44 +01:00
Manu
134cefd8cc Merge branch 'master' of github.com:LCPQ/quantum_package 
Conflicts:
	src/Dets/determinants.irp.f
	src/NEEDED_MODULES
 2015-01-09 17:12:42 +01:00
Manu
04206f8d31 mend 2015-01-09 17:11:31 +01:00
Anthony Scemama
dc590f5bb5 Compiles again 2015-01-08 20:35:29 +01:00
Manu
077816dfff Minor changes 2015-01-07 17:59:31 +01:00
Manu
0242bf9303 Molden interface 2015-01-07 16:52:58 +01:00
Anthony Scemama
fd5f3dfcff Logfactorial for binom 2014-10-16 23:13:38 +02:00
Anthony Scemama
5119450119 Accelerated openmp selection 2014-10-14 17:30:30 +02:00
Anthony Scemama
1f17af5306 NEEDS IRPF90 1.4.1 -- Cleaned all PROVIDEs 2014-10-08 23:24:55 +02:00
Manu
8718f5fd35 minor changes 2014-10-06 15:49:16 +02:00
Anthony Scemama
0a8ebcfbd3 Test fock orb 2014-10-04 09:28:35 +02:00
Anthony Scemama
34d81fc372 MO to AO and AO to MO subroutines 2014-10-03 15:24:04 +02:00
Anthony Scemama
9a439a25ac Added progress bar 2014-10-02 01:06:13 +02:00
Anthony Scemama
636d6b2e0d Hartree-Fock is lightning fast 2014-09-22 20:19:56 +02:00
Anthony Scemama
1316735589 Added key -> i,j,k,l function in maps 2014-09-19 11:32:45 +02:00
Anthony Scemama
9bce6b8a2e Added default for n_int in ocaml 2014-09-17 11:49:00 +02:00
Anthony Scemama
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
Anthony Scemama
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
Anthony Scemama
ff86d51c5f Hartree-Fock works well 2014-06-25 14:58:58 +02:00
Anthony Scemama
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
Anthony Scemama
9af8b74f4a Add the possibility to abort cleanly a running Davidson or integrals 2014-05-26 23:02:29 +02:00
Anthony Scemama
37a639c62c Cleaned selection. 2014-05-26 13:09:32 +02:00
Anthony Scemama
583e8859d0 CISD is cleaned. Perturbation/selection is broken 2014-05-25 01:18:41 +02:00
Anthony Scemama
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
Anthony Scemama
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
Anthony Scemama
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
Anthony Scemama
13ee3531ee Acceleration of filter_connected and Davidson 2014-05-16 09:42:28 +02:00
Anthony Scemama
e1d2a79b3b Davidson multistates works in a very standard version 2014-05-14 22:36:59 +02:00
Anthony Scemama
3e7c65d858 Updated documentation 2014-05-14 00:01:31 +02:00
Anthony Scemama
b02cfe8dc3 CISD OK 2014-05-13 13:57:58 +02:00
Anthony Scemama
cd418ee484 Added Bi-electronic integrals module 2014-04-17 23:50:51 +02:00
Anthony Scemama
0764aa259d Added Mono Integrals. Works in openMP 2014-04-16 22:16:32 +02:00
Anthony Scemama
e1ed65a1a6 Merge branch 'master' of github.com:LCPQ/quantum_package 
Conflicts:
	src/Utils/README.rst
 2014-04-15 10:45:05 +02:00
Anthony Scemama
726ee68187 MO SCF iterations 2014-04-15 10:44:22 +02:00
Anthony Scemama
7ed4489fe1 Tests more general 2014-04-07 22:47:34 +02:00
Anthony Scemama
74c2658546 Run tests in parallel using python multiprocessing pool 2014-04-07 21:15:01 +02:00
Anthony Scemama
c70e4591a9 Tests for integration 2014-04-07 20:01:30 +02:00
Anthony Scemama
550547e54b Added checked inputs for tests. 2014-04-07 00:39:18 +02:00
Anthony Scemama
f0cba523df Auto insert HTTP links to other modules in the README.rst file. 2014-04-04 00:47:13 +02:00
Anthony Scemama
166df2ba8d Auto-update README.rst 2014-04-04 00:41:43 +02:00
Anthony Scemama
01aae7bf4d Added README.rst in all directories 2014-04-03 16:23:27 +02:00
Anthony Scemama
20ed8c923a Simplified Makefiles 2014-04-03 11:28:54 +02:00
Anthony Scemama
f9f3fac7ff Make all_modules and all_clean compiles in parallel. Added NEEDED_MODULES 2014-04-03 11:19:41 +02:00
Anthony Scemama
a89f032e15 Added MOs and bitmasks 2014-04-03 01:59:48 +02:00
Anthony Scemama
6c29d22aa2 Added Utils, Electrons, Ezfio, Nuclei, include, AOs. 2014-04-01 18:38:51 +02:00