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b4d6779d8c
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Super fast density matrix
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2017-03-13 12:38:22 +01:00 |
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7cb17e0a48
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Super fast density matrix
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2017-03-13 12:27:13 +01:00 |
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7c8201a950
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Added DDCI
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2017-03-11 11:15:01 +01:00 |
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0aadde30a0
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OMP atomic
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2017-03-06 18:55:53 +01:00 |
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9afc82c878
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Less pressure on qp_run when ading tasks
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2017-02-28 22:43:59 +01:00 |
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cc53cff932
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Print nb occ patterns
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2017-02-27 21:44:28 +01:00 |
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c390ee3266
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Format in print
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2017-02-13 00:04:03 +01:00 |
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9354d7f5f1
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Fixed many bugs
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2017-02-10 03:24:12 +01:00 |
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67f8fc8e3e
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Parallelized make_s2_eigenfunction
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2017-02-09 20:32:00 +01:00 |
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ca6672c250
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Removed PUSH/PULL
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2017-02-01 21:46:20 +01:00 |
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097083db47
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Repaired selection
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2017-01-30 09:38:04 +01:00 |
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Yann Garniron
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9e11ebdc72
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Merge branch 'master' of https://github.com/scemama/quantum_package into scemama-master
Conflicts:
plugins/Full_CI_ZMQ/selection_double.irp.f
src/Davidson/diagonalization_hs2.irp.f
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2017-01-12 16:19:39 +01:00 |
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3979677a82
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MRSC2 no amplitudes
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2017-01-11 15:04:00 +01:00 |
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82772b96c7
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MRCC_selected
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2016-12-29 22:00:41 +01:00 |
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3e37fcd12b
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Wf analyzis
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2016-12-19 13:27:16 +01:00 |
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Anthony Scemama
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2b1c8cd5d8
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Merge pull request #46 from LCPQ/master
Merge LCPQ
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2016-12-12 21:24:51 +01:00 |
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3adf8cdcb7
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Accelerated MRSC2
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2016-11-30 21:20:36 +01:00 |
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eb8f1757ab
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Accelerated MRSC2
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2016-11-30 20:57:24 +01:00 |
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45183fdd8d
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Fixed mrcc_selected
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2016-11-29 17:54:10 +01:00 |
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Thomas Applencourt
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1b5166cecc
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Merge pull request #176 from scemama/master
CAS_SD_ZMQ
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2016-11-16 18:15:01 -06:00 |
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5e1b077576
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CAS_SD_ZMQ works with is_in_wavefunction
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2016-11-14 17:41:30 +01:00 |
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5c56e066fc
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MRCC eigenfunction of S2
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2016-11-09 22:00:44 +01:00 |
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2a2e099bca
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Cleaned MRCC
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2016-11-09 15:50:51 +01:00 |
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ee4e3eaa8e
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Fixed make_s2_eigenfunction
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2016-11-08 12:46:47 +01:00 |
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7ac373c1b3
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Fixed make_s2_eigenfunction
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2016-11-08 11:07:17 +01:00 |
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af2780860e
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Removed s2_eig -> Bug
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2016-11-04 23:44:14 +01:00 |
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4cd2976678
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Fixed bug in occ_pattern
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2016-11-04 23:17:38 +01:00 |
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6cea98112e
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Corrected bug with S2 in davidson
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2016-11-04 17:31:39 +01:00 |
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a5a34a02f1
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Fixed get_ao_bielec_integral
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2016-11-04 14:45:08 +01:00 |
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a3e2292b8e
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Merge with Dr. Giner
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2016-11-02 21:46:12 +01:00 |
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Emmanuel Giner
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d13853691a
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conflicts minimized for merge
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2016-11-02 17:39:39 +01:00 |
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Emmanuel Giner
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124d918021
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forgotten files
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2016-11-02 16:01:01 +01:00 |
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TApplencourt
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25b360a409
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Update documetation...
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2016-11-01 17:07:55 -05:00 |
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3946c710fe
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Accelerated mono-excitations (mipi miip)
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2016-10-28 22:37:05 +02:00 |
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Yann Garniron
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5b5e45e1ca
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Ndet sized arrays on stack in slater_rules
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2016-10-26 14:56:37 +02:00 |
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32f9b1a773
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Merge branch 'master' of github.com:scemama/quantum_package
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2016-10-18 22:50:43 +02:00 |
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62e8d1a0ac
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The qp_run queue now pops from the back
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2016-10-18 13:38:45 +02:00 |
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Emmanuel Giner
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82a29d5603
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no vvv integrals is ok
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2016-10-11 19:03:23 +02:00 |
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41e69c56e5
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HF_bitmask in cas definition
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2016-09-30 15:34:59 +02:00 |
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c5501ef1f9
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Include S^2 inside davidson
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2016-09-27 15:55:38 +02:00 |
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80805e7abc
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N_det_generators <= N_det_selectors
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2016-09-27 09:28:34 +02:00 |
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72bff78dba
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Normalize in input of Davidson
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2016-09-26 20:34:16 +02:00 |
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a30a00bab9
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Moved n_states_diag
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2016-09-25 23:28:25 +02:00 |
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dc287d7fe2
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Changed N_states
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2016-09-24 02:05:54 +02:00 |
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18ff53e063
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Improved diagonalization
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2016-09-23 14:23:03 +02:00 |
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9c50e4de2e
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Optimized ninja
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2016-09-23 10:01:26 +02:00 |
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1746a14717
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Compiles with gfortran
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2016-09-22 21:52:25 +02:00 |
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402a16fbd4
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moved psi_energy
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2016-09-22 16:26:54 +02:00 |
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81bd99493b
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Merge branch 'master' of github.com:scemama/quantum_package
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2016-09-22 12:19:56 +02:00 |
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8a87b924f9
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Merge branch 'LCPQ-master'
Conflicts:
src/Integrals_Monoelec/pot_mo_ints.irp.f
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2016-09-22 12:19:43 +02:00 |
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