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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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|
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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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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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53306453c2
|
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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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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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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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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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
|
Normalize in input of Davidson
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2016-09-26 20:34:16 +02:00 |
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a30a00bab9
|
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
|
Gaussian vectors in Davidson
|
2016-09-25 22:23:36 +02:00 |
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f75ce67a87
|
FIxed Davidson
|
2016-09-25 22:14:17 +02:00 |
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dc287d7fe2
|
Changed N_states
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2016-09-24 02:05:54 +02:00 |
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7851bfa8f3
|
Davidson slow but working
|
2016-09-23 19:12:15 +02:00 |
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0d8bbad750
|
LAPACK in davidson
|
2016-09-23 17:37:15 +02:00 |
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c8a5cf37cd
|
Working on davidson
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2016-09-23 16:16:48 +02:00 |
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18ff53e063
|
Improved diagonalization
|
2016-09-23 14:23:03 +02:00 |
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9c50e4de2e
|
Optimized ninja
|
2016-09-23 10:01:26 +02:00 |
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0112cf20f3
|
automatic make -C ocaml
|
2016-09-23 09:38:20 +02:00 |
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605e8743f9
|
Added missing file
|
2016-09-22 22:16:14 +02:00 |
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1746a14717
|
Compiles with gfortran
|
2016-09-22 21:52:25 +02:00 |
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402a16fbd4
|
moved psi_energy
|
2016-09-22 16:26:54 +02:00 |
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|
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2d8b3f75f3
|
Bug
|
2016-09-22 12:45:27 +02:00 |
|
|
|
a305140125
|
Merge branch 'LCPQ-master'
|
2016-09-22 12:29:26 +02:00 |
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69a60559eb
|
Bug with gfortran
|
2016-09-22 12:28:12 +02:00 |
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|
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81bd99493b
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2016-09-22 12:19:56 +02:00 |
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|
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8a87b924f9
|
Merge branch 'LCPQ-master'
Conflicts:
src/Integrals_Monoelec/pot_mo_ints.irp.f
|
2016-09-22 12:19:43 +02:00 |
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|
|
dd60cda0ee
|
--amend
|
2016-09-22 12:15:20 +02:00 |
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|
|
d171e34a38
|
Save Mono integrals to disk
|
2016-09-22 11:28:27 +02:00 |
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98059e87f5
|
Extracting davidson from slater rules
|
2016-09-20 17:29:02 +02:00 |
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cc947afc89
|
Corrected PT2 for MRCC
|
2016-09-17 23:33:06 +02:00 |
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bd9d322068
|
Accelerated Davidson in MRCC
|
2016-09-17 01:54:44 +02:00 |
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342927be90
|
Rewrote s2
|
2016-09-17 00:13:04 +02:00 |
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|
89be407d7e
|
Accelerated s2
|
2016-09-16 23:00:13 +02:00 |
|
|
|
a583b54308
|
Accelerated Davidson for multiple states
|
2016-09-16 18:57:15 +02:00 |
|
|
|
77b5e99687
|
Corrected memory access in MRCC
|
2016-09-15 22:01:46 +02:00 |
|
|
|
9ddb60fd2e
|
Removed diagonalize_s2
|
2016-09-15 16:11:34 +02:00 |
|
|
|
76f4087227
|
Print S2 in MRCC
|
2016-09-15 14:31:34 +02:00 |
|
|
|
243f46cbca
|
Don't mix same spin symmetry with s2eig
|
2016-09-13 15:36:36 +02:00 |
|
Anthony Scemama
|
5610a2f2c2
|
Merge pull request #37 from garniron/fci_integral
Fci integral
|
2016-09-09 19:38:31 +02:00 |
|
|
|
84f8556d8d
|
Reverted davidson
|
2016-09-08 22:42:16 +02:00 |
|
|
|
21a9b30d2d
|
Added Zmatrix module
|
2016-09-08 22:40:58 +02:00 |
|
Yann Garniron
|
18084047e4
|
compiles - does not work
|
2016-09-05 17:16:09 +02:00 |
|
Yann Garniron
|
db3c8bb87b
|
init - not working
|
2016-09-01 14:43:13 +02:00 |
|
|
|
732fa657f0
|
pseudo
|
2016-08-05 23:51:24 +02:00 |
|
