Yann Garniron
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7cc21bc38d
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need to touch dav_size before filling dav_det for ifort
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2016-10-05 11:27:35 +02:00 |
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Yann Garniron
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32e578c261
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further microlisting splash_pq and spot_isinwf
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2016-10-05 10:10:28 +02:00 |
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Yann Garniron
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f46b9ebe87
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optimized davidson_process
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2016-10-04 15:29:53 +02:00 |
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Yann Garniron
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71c84f78f1
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cleaning + microlisted splash_pq
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2016-10-04 15:08:13 +02:00 |
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Yann Garniron
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b49085733a
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bug with fci_zmq with N_states > 1
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2016-10-04 11:30:49 +02:00 |
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Yann Garniron
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ebc1707235
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forgot to add davidson_slave
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2016-10-04 10:05:15 +02:00 |
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Yann Garniron
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77f34c67ad
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some cleaning
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2016-10-04 09:52:41 +02:00 |
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Yann Garniron
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eaaf864f28
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incorrect nproc in davidson
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2016-10-03 14:48:43 +02:00 |
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Yann Garniron
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74ffa71dc6
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fci_zmq with N_states > 1
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2016-10-03 14:30:13 +02:00 |
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Yann Garniron
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521c37add9
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davidson_slave sparse output
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2016-10-03 14:02:26 +02:00 |
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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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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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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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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
|
Gaussian vectors in Davidson
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2016-09-25 22:23:36 +02:00 |
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f75ce67a87
|
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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|
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7851bfa8f3
|
Davidson slow but working
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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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|
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c8a5cf37cd
|
Working on davidson
|
2016-09-23 16:16:48 +02:00 |
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|
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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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8ca37e49cf
|
Added tool to compute the overlap between wf
|
2016-09-22 23:15:21 +02:00 |
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605e8743f9
|
Added missing file
|
2016-09-22 22:16:14 +02:00 |
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1746a14717
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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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2d8b3f75f3
|
Bug
|
2016-09-22 12:45:27 +02:00 |
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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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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 |
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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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c99b0cb299
|
Missing empty lines at end of basis sets
|
2016-09-20 09:49:20 +02:00 |
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7c2ed4214e
|
Corrected S2 for MRCC
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2016-09-18 00:33:19 +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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