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72bff78dba
|
Normalize in input of Davidson
|
2016-09-26 20:34:16 +02:00 |
|
|
a30a00bab9
|
Moved n_states_diag
|
2016-09-25 23:28:25 +02:00 |
|
|
4d31da34ff
|
Accelerated davidson
|
2016-09-25 22:55:07 +02:00 |
|
|
8e47ce1a3c
|
Gaussian vectors in Davidson
|
2016-09-25 22:23:36 +02:00 |
|
|
f75ce67a87
|
FIxed Davidson
|
2016-09-25 22:14:17 +02:00 |
|
|
7f60089223
|
Davidson is broken because N_states < N_states_diag
|
2016-09-24 02:21:27 +02:00 |
|
|
dc287d7fe2
|
Changed N_states
|
2016-09-24 02:05:54 +02:00 |
|
|
7851bfa8f3
|
Davidson slow but working
|
2016-09-23 19:12:15 +02:00 |
|
|
0d8bbad750
|
LAPACK in davidson
|
2016-09-23 17:37:15 +02:00 |
|
|
c8a5cf37cd
|
Working on davidson
|
2016-09-23 16:16:48 +02:00 |
|
|
18ff53e063
|
Improved diagonalization
|
2016-09-23 14:23:03 +02:00 |
|
|
9c50e4de2e
|
Optimized ninja
|
2016-09-23 10:01:26 +02:00 |
|
|
0112cf20f3
|
automatic make -C ocaml
|
2016-09-23 09:38:20 +02:00 |
|
|
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 |
|
|
402a16fbd4
|
moved psi_energy
|
2016-09-22 16:26:54 +02:00 |
|
|
2d8b3f75f3
|
Bug
|
2016-09-22 12:45:27 +02:00 |
|
|
a305140125
|
Merge branch 'LCPQ-master'
|
2016-09-22 12:29:26 +02:00 |
|
|
69a60559eb
|
Bug with gfortran
|
2016-09-22 12:28:12 +02:00 |
|
|
81bd99493b
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2016-09-22 12:19:56 +02:00 |
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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 |
|
|
dd60cda0ee
|
--amend
|
2016-09-22 12:15:20 +02:00 |
|
|
d171e34a38
|
Save Mono integrals to disk
|
2016-09-22 11:28:27 +02:00 |
|
|
98059e87f5
|
Extracting davidson from slater rules
|
2016-09-20 17:29:02 +02:00 |
|
|
c99b0cb299
|
Missing empty lines at end of basis sets
|
2016-09-20 09:49:20 +02:00 |
|
|
7c2ed4214e
|
Corrected S2 for MRCC
|
2016-09-18 00:33:19 +02:00 |
|
|
cc947afc89
|
Corrected PT2 for MRCC
|
2016-09-17 23:33:06 +02:00 |
|
|
bd9d322068
|
Accelerated Davidson in MRCC
|
2016-09-17 01:54:44 +02:00 |
|
|
342927be90
|
Rewrote s2
|
2016-09-17 00:13:04 +02:00 |
|
|
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 |
|
|
df72e480ca
|
MRCC convergence
|
2016-09-13 09:37:58 +02:00 |
|
|
3ef5c490ef
|
Merge branch 'develop'
|
2016-09-11 22:46:16 +02:00 |
|
|
c7d339bb10
|
PT2 OK
|
2016-09-11 22:45:40 +02:00 |
|
|
fac640e39c
|
Patched apply_hole for temporary recompilation
|
2016-09-11 22:42:05 +02:00 |
|
|
2094dbaef4
|
block config/ifort.cfg
|
2016-09-09 19:41:17 +02:00 |
|
|
e777381985
|
config/ifort.cfg
|
2016-09-09 19:39:28 +02:00 |
|
|
15157fa0c9
|
Merge branch 'develop' of github.com:scemama/quantum_package into develop
|
2016-09-09 19:38:45 +02:00 |
|
Anthony Scemama
|
5610a2f2c2
|
Merge pull request #37 from garniron/fci_integral
Fci integral
|
2016-09-09 19:38:31 +02:00 |
|
|
5e7d914f4d
|
Added -q to qp_set_frozen_core
|
2016-09-09 19:31:30 +02:00 |
|
|
c510c04581
|
Bug in verification of Zmatrix corrected
|
2016-09-09 00:03:04 +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
|
e78f316936
|
changed phasemask representation
|
2016-09-08 17:34:56 +02:00 |
|
Yann Garniron
|
90b84581b0
|
enforced electron pair ban
|
2016-09-08 15:22:09 +02:00 |
|
Yann Garniron
|
741b5deaba
|
removed debug checks
|
2016-09-08 12:27:37 +02:00 |
|