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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 |
|
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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Emmanuel Giner
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376e4940db
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second order works for 2p
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2016-09-19 18:06:34 +02:00 |
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Emmanuel Giner
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c6b7acbc4e
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definitive version for the second order of 1h2p and 2h1p
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2016-09-19 13:38:37 +02:00 |
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Emmanuel Giner
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a73461035f
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second order ok for 2h1p
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2016-09-18 20:53:28 +02:00 |
|
Emmanuel Giner
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fbb1409b35
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second order for 1h2p with mono excitations
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2016-09-18 19:46:13 +02:00 |
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7c2ed4214e
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Corrected S2 for MRCC
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2016-09-18 00:33:19 +02:00 |
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cc947afc89
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Corrected PT2 for MRCC
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2016-09-17 23:33:06 +02:00 |
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bd9d322068
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Accelerated Davidson in MRCC
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2016-09-17 01:54:44 +02:00 |
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342927be90
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Rewrote s2
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2016-09-17 00:13:04 +02:00 |
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89be407d7e
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Accelerated s2
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2016-09-16 23:00:13 +02:00 |
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a583b54308
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Accelerated Davidson for multiple states
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2016-09-16 18:57:15 +02:00 |
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77b5e99687
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Corrected memory access in MRCC
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2016-09-15 22:01:46 +02:00 |
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Emmanuel Giner
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c2e04c647c
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Interaction with Dyall Hamiltonian for the third order
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2016-09-15 21:21:41 +02:00 |
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Emmanuel Giner
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8a94e0e972
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working on second order corrections with multi parentage
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2016-09-15 18:34:07 +02:00 |
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9ddb60fd2e
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Removed diagonalize_s2
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2016-09-15 16:11:34 +02:00 |
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76f4087227
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Print S2 in MRCC
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2016-09-15 14:31:34 +02:00 |
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