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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d8ac4af89d
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removed disconnect messages
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2016-10-04 10:02:07 +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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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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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
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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
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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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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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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 |
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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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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
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Don't mix same spin symmetry with s2eig
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2016-09-13 15:36:36 +02:00 |
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Anthony Scemama
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5610a2f2c2
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Merge pull request #37 from garniron/fci_integral
Fci integral
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2016-09-09 19:38:31 +02:00 |
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84f8556d8d
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Reverted davidson
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2016-09-08 22:42:16 +02:00 |
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21a9b30d2d
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Added Zmatrix module
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2016-09-08 22:40:58 +02:00 |
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Yann Garniron
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18084047e4
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compiles - does not work
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2016-09-05 17:16:09 +02:00 |
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Yann Garniron
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db3c8bb87b
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init - not working
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2016-09-01 14:43:13 +02:00 |
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732fa657f0
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pseudo
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2016-08-05 23:51:24 +02:00 |
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807c7b8ce6
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Lambda-free MRCC now works
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2016-08-05 17:53:20 +02:00 |
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8b530a6db6
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Added PT2 to FCI ZMQ
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2016-08-04 15:15:14 +02:00 |
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eb15a392be
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No more davidson on clients
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2016-08-01 23:08:22 +02:00 |
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2dd38c0bdb
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Corrected linger bug
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2016-08-01 20:31:23 +02:00 |
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36a6bd01c6
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Removed prints
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2016-08-01 20:03:46 +02:00 |
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Yann Garniron
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3bd401513d
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Bugs
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2016-08-01 17:15:03 +02:00 |
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Yann Garniron
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8da0509c5e
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Massively parallel selection
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2016-08-01 16:05:40 +02:00 |
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garniron
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b3df66cd89
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Merge pull request #16 from scemama/develop
Develop
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2016-07-29 10:50:02 +02:00 |
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42a5b96b0d
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Added Energy to qp_run
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2016-07-28 18:53:24 +02:00 |
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Yann Garniron
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e2e28fb301
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merge with scemama/develop
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2016-07-27 16:06:44 +02:00 |
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f1d5782aef
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Little optimizations
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2016-07-27 14:05:51 +02:00 |
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e681b7c37d
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task server with pub socket
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2016-07-26 18:29:52 +02:00 |
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91e412c783
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Optim pseudos
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2016-07-25 21:00:27 +02:00 |
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Yann Garniron
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03958d15a4
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experimental - reversed past and futur
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2016-07-21 15:28:22 +02:00 |
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Yann Garniron
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59ace2439e
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in progress - define number of determinants to add
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2016-07-19 10:15:26 +02:00 |
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c9d6f89aa8
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Change in MRCC_utils
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2016-07-18 16:22:42 +02:00 |
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6a35e89755
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Merge branch 'master' of github.com:scemama/quantum_package
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2016-07-15 15:31:23 +02:00 |
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6492f613a1
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Removed debug
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2016-07-15 15:31:16 +02:00 |
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Yann Garniron
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6f63767823
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in progress - iterations
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2016-07-13 18:12:25 +02:00 |
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4c436783ce
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Better Davidson parallelization
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2016-07-13 01:12:05 +02:00 |
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0c30dc29d3
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Corrected norm in MRCC
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2016-07-13 01:10:36 +02:00 |
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862883cbde
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Merge branch 'garniron-master' into develop
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2016-07-07 13:31:29 +02:00 |
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dd441417e8
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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
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2016-07-07 13:30:58 +02:00 |
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dccd92d351
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Minilist
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2016-07-07 12:48:07 +02:00 |
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Yann Garniron
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ee257c3d6f
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merge with LCPQ
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2016-07-06 16:15:47 +02:00 |
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4b56ae9a3f
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Merge branch 'LCPQ-master'
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2016-07-06 11:30:47 +02:00 |
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8e02fe0497
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Selection criterion fixed in var_pt2_ratio
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2016-07-05 14:03:03 +02:00 |
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025911df0b
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Optimized parallelism of AO ints
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2016-06-23 12:16:09 +02:00 |
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c707f3fee0
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Misplaced deallocate
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2016-06-20 17:39:55 +02:00 |
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69f857b690
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missing end subroutine
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2016-06-20 16:21:13 +02:00 |
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5a4453b74e
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Accelerated pot_mo_ints.irp.f
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2016-06-17 12:42:59 +02:00 |
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27571fc087
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Forgot files
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2016-06-16 12:52:39 +02:00 |
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ff391db161
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mmap seems OK
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2016-06-16 12:47:08 +02:00 |
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7c523340a2
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Merge branch 'master' into develop
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2016-06-16 00:14:14 +02:00 |
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149c69b161
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Bug in diagonalize CI
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2016-06-16 00:14:02 +02:00 |
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ac40124ac6
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Move mmap.f90
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2016-06-15 14:23:19 +02:00 |
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39366f7ec1
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mmap works for integrals
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2016-06-14 13:59:05 +02:00 |
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Anthony Scemama
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1bb1575da2
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Merge pull request #167 from scemama/master
OpenMP Bug corrected
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2016-06-06 23:30:11 +02:00 |
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5502f94503
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Allocatable minilist
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2016-06-06 15:40:14 +02:00 |
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f00f11830e
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Upgraded ZeroMQ
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2016-06-06 10:56:28 +02:00 |
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c551af4de6
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Merge branch 'master' of github.com:scemama/quantum_package
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2016-06-06 09:32:44 +02:00 |
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