Yann Garniron
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7cc21bc38d
|
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
|
further microlisting splash_pq and spot_isinwf
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2016-10-05 10:10:28 +02:00 |
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e521ea9beb
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Merge branch 'master' of github.com:scemama/quantum_package
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2016-10-05 09:09:16 +02:00 |
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Yann Garniron
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f46b9ebe87
|
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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b49085733a
|
bug with fci_zmq with N_states > 1
|
2016-10-04 11:30:49 +02:00 |
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Yann Garniron
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ebc1707235
|
forgot to add davidson_slave
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2016-10-04 10:05:15 +02:00 |
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|
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d8ac4af89d
|
removed disconnect messages
|
2016-10-04 10:02:07 +02:00 |
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Yann Garniron
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77f34c67ad
|
some cleaning
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2016-10-04 09:52:41 +02:00 |
|
Yann Garniron
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eaaf864f28
|
incorrect nproc in davidson
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2016-10-03 14:48:43 +02:00 |
|
Yann Garniron
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521c37add9
|
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
|
miniserver when needed - untested
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2016-10-03 10:42:47 +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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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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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
|
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
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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
|
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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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
|
Davidson slow but working
|
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
|
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
|
Optimized ninja
|
2016-09-23 10:01:26 +02:00 |
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0112cf20f3
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automatic make -C ocaml
|
2016-09-23 09:38:20 +02:00 |
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605e8743f9
|
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
|
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
|
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
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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
|
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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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
|
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
|
Accelerated Davidson for multiple states
|
2016-09-16 18:57:15 +02:00 |
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77b5e99687
|
Corrected memory access in MRCC
|
2016-09-15 22:01:46 +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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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 |
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84f8556d8d
|
Reverted davidson
|
2016-09-08 22:42:16 +02:00 |
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|
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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 |
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|
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732fa657f0
|
pseudo
|
2016-08-05 23:51:24 +02:00 |
|
|
|
807c7b8ce6
|
Lambda-free MRCC now works
|
2016-08-05 17:53:20 +02:00 |
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8b530a6db6
|
Added PT2 to FCI ZMQ
|
2016-08-04 15:15:14 +02:00 |
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|
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eb15a392be
|
No more davidson on clients
|
2016-08-01 23:08:22 +02:00 |
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|
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2dd38c0bdb
|
Corrected linger bug
|
2016-08-01 20:31:23 +02:00 |
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|
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36a6bd01c6
|
Removed prints
|
2016-08-01 20:03:46 +02:00 |
|
Yann Garniron
|
3bd401513d
|
Bugs
|
2016-08-01 17:15:03 +02:00 |
|
Yann Garniron
|
8da0509c5e
|
Massively parallel selection
|
2016-08-01 16:05:40 +02:00 |
|
garniron
|
b3df66cd89
|
Merge pull request #16 from scemama/develop
Develop
|
2016-07-29 10:50:02 +02:00 |
|
|
|
42a5b96b0d
|
Added Energy to qp_run
|
2016-07-28 18:53:24 +02:00 |
|
Yann Garniron
|
e2e28fb301
|
merge with scemama/develop
|
2016-07-27 16:06:44 +02:00 |
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|
|
f1d5782aef
|
Little optimizations
|
2016-07-27 14:05:51 +02:00 |
|
|
|
e681b7c37d
|
task server with pub socket
|
2016-07-26 18:29:52 +02:00 |
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|
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91e412c783
|
Optim pseudos
|
2016-07-25 21:00:27 +02:00 |
|
Yann Garniron
|
03958d15a4
|
experimental - reversed past and futur
|
2016-07-21 15:28:22 +02:00 |
|
Yann Garniron
|
59ace2439e
|
in progress - define number of determinants to add
|
2016-07-19 10:15:26 +02:00 |
|
|
|
c9d6f89aa8
|
Change in MRCC_utils
|
2016-07-18 16:22:42 +02:00 |
|
|
|
6a35e89755
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2016-07-15 15:31:23 +02:00 |
|
|
|
6492f613a1
|
Removed debug
|
2016-07-15 15:31:16 +02:00 |
|
Yann Garniron
|
6f63767823
|
in progress - iterations
|
2016-07-13 18:12:25 +02:00 |
|
|
|
4c436783ce
|
Better Davidson parallelization
|
2016-07-13 01:12:05 +02:00 |
|
|
|
0c30dc29d3
|
Corrected norm in MRCC
|
2016-07-13 01:10:36 +02:00 |
|
|
|
862883cbde
|
Merge branch 'garniron-master' into develop
|
2016-07-07 13:31:29 +02:00 |
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|
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dd441417e8
|
Merge branch 'master' of https://github.com/garniron/quantum_package into garniron-master
Conflicts:
config/ifort.cfg
data/pseudo/tn_df
plugins/MRCC_Utils/H_apply.irp.f
src/Determinants/H_apply_zmq.template.f
src/Determinants/davidson.irp.f
src/Utils/LinearAlgebra.irp.f
|
2016-07-07 13:30:58 +02:00 |
|
|
|
dccd92d351
|
Minilist
|
2016-07-07 12:48:07 +02:00 |
|
Yann Garniron
|
ee257c3d6f
|
merge with LCPQ
|
2016-07-06 16:15:47 +02:00 |
|
|
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4b56ae9a3f
|
Merge branch 'LCPQ-master'
|
2016-07-06 11:30:47 +02:00 |
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|
|
8e02fe0497
|
Selection criterion fixed in var_pt2_ratio
|
2016-07-05 14:03:03 +02:00 |
|
|
|
025911df0b
|
Optimized parallelism of AO ints
|
2016-06-23 12:16:09 +02:00 |
|
|
|
c707f3fee0
|
Misplaced deallocate
|
2016-06-20 17:39:55 +02:00 |
|
|
|
69f857b690
|
missing end subroutine
|
2016-06-20 16:21:13 +02:00 |
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|
|
5a4453b74e
|
Accelerated pot_mo_ints.irp.f
|
2016-06-17 12:42:59 +02:00 |
|
|
|
27571fc087
|
Forgot files
|
2016-06-16 12:52:39 +02:00 |
|
|
|
ff391db161
|
mmap seems OK
|
2016-06-16 12:47:08 +02:00 |
|
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7c523340a2
|
Merge branch 'master' into develop
|
2016-06-16 00:14:14 +02:00 |
|
|
|
149c69b161
|
Bug in diagonalize CI
|
2016-06-16 00:14:02 +02:00 |
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|
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ac40124ac6
|
Move mmap.f90
|
2016-06-15 14:23:19 +02:00 |
|
