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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
|
2016-09-23 09:38:20 +02:00 |
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8ca37e49cf
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Added tool to compute the overlap between wf
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2016-09-22 23:15:21 +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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|
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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
|
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
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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
|
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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|
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7c2ed4214e
|
Corrected S2 for MRCC
|
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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|
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89be407d7e
|
Accelerated s2
|
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 |
|
|
|
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 |
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243f46cbca
|
Don't mix same spin symmetry with s2eig
|
2016-09-13 15:36:36 +02:00 |
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df72e480ca
|
MRCC convergence
|
2016-09-13 09:37:58 +02:00 |
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3ef5c490ef
|
Merge branch 'develop'
|
2016-09-11 22:46:16 +02:00 |
|
|
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c7d339bb10
|
PT2 OK
|
2016-09-11 22:45:40 +02:00 |
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|
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fac640e39c
|
Patched apply_hole for temporary recompilation
|
2016-09-11 22:42:05 +02:00 |
|
|
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2094dbaef4
|
block config/ifort.cfg
|
2016-09-09 19:41:17 +02:00 |
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e777381985
|
config/ifort.cfg
|
2016-09-09 19:39:28 +02:00 |
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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 |
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|
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5e7d914f4d
|
Added -q to qp_set_frozen_core
|
2016-09-09 19:31:30 +02:00 |
|
|
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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 |
|
Yann Garniron
|
2b35d4b863
|
working debug version
|
2016-09-08 10:12:28 +02:00 |
|
Yann Garniron
|
418c096af7
|
Full_CI was missing from Full_CI_ZMQ children modules
|
2016-09-06 09:19:54 +02:00 |
|
Yann Garniron
|
497a6a0f29
|
removed prints
|
2016-09-05 17:18:01 +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 |
|
