Yann Garniron
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272482e8fa
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miniserver when needed - untested
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2016-10-03 10:42:47 +02:00 |
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2a0a5f8b6f
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Fixed assert:BANDON
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2016-10-02 23:12:17 +02:00 |
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7ef1cf6e67
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Put ao_overlap back into ao_basis
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2016-10-02 23:04:20 +02:00 |
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7d320f213f
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Accelerated pseudo
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2016-10-01 18:04:25 +02:00 |
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ac7ae61016
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Removed debug in pseudo
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2016-10-01 17:24:08 +02:00 |
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35509fb65f
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Added S2 davidson to MRCC
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2016-09-30 22:29:22 +02:00 |
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5ada238422
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S2 is selected by Davidson
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2016-09-30 21:38:01 +02:00 |
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Yann Garniron
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c431da3830
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hobo_server - unstable
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2016-09-30 18:33:46 +02:00 |
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53306453c2
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Corrected bugs in CASSD
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2016-09-30 16:41:51 +02:00 |
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b21cfe99c8
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Merge branch 'master' of github.com:scemama/quantum_package
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2016-09-30 15:35:10 +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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Yann Garniron
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02b48aabce
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shared memory davidson
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2016-09-30 15:29:06 +02:00 |
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cbdc8f68d7
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Corrected diagonalize_CI
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2016-09-30 15:12:17 +02:00 |
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7219dda33b
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Corrected S2 in davidson
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2016-09-29 22:34:53 +02:00 |
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e3114aa566
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Added dummy selection
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2016-09-28 21:14:35 +02:00 |
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0b769ccf32
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EZFIO I/O for 1-e integrals
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2016-09-28 20:27:59 +02:00 |
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bca504aebd
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Minor changes
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2016-09-28 00:20:26 +02:00 |
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99bfb591e1
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Forgot file
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2016-09-27 16:28:27 +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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9e5ec756b3
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Fixed Context finalization error in OCaml
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2016-09-27 10:31:08 +02:00 |
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669e5cbd6f
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Put fast davidson in mrcc
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2016-09-27 10:10:39 +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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4e7704a7ca
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Merge branch 'master' of github.com:scemama/quantum_package
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2016-09-26 20:35:56 +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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4d31da34ff
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Accelerated davidson
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2016-09-25 22:55:07 +02:00 |
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8e47ce1a3c
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Gaussian vectors in Davidson
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2016-09-25 22:23:36 +02:00 |
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f75ce67a87
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FIxed Davidson
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2016-09-25 22:14:17 +02:00 |
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7f60089223
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Davidson is broken because N_states < N_states_diag
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2016-09-24 02:21:27 +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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7851bfa8f3
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Davidson slow but working
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2016-09-23 19:12:15 +02:00 |
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0d8bbad750
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LAPACK in davidson
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2016-09-23 17:37:15 +02:00 |
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c8a5cf37cd
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Working on davidson
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2016-09-23 16:16:48 +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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0112cf20f3
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automatic make -C ocaml
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2016-09-23 09:38:20 +02:00 |
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8ca37e49cf
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Added tool to compute the overlap between wf
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2016-09-22 23:15:21 +02:00 |
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605e8743f9
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Added missing file
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2016-09-22 22:16:14 +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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2d8b3f75f3
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Bug
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2016-09-22 12:45:27 +02:00 |
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a305140125
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Merge branch 'LCPQ-master'
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2016-09-22 12:29:26 +02:00 |
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69a60559eb
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Bug with gfortran
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2016-09-22 12:28:12 +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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dd60cda0ee
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--amend
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2016-09-22 12:15:20 +02:00 |
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d171e34a38
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Save Mono integrals to disk
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2016-09-22 11:28:27 +02:00 |
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98059e87f5
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Extracting davidson from slater rules
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2016-09-20 17:29:02 +02:00 |
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Emmanuel Giner
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50d1f364e0
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Phase problem fixed
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2016-09-20 12:04:48 +02:00 |
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c99b0cb299
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Missing empty lines at end of basis sets
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2016-09-20 09:49:20 +02:00 |
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