|
|
18ff53e063
|
Improved diagonalization
|
2016-09-23 14:23:03 +02:00 |
|
|
|
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 |
|
|
|
1746a14717
|
Compiles with gfortran
|
2016-09-22 21:52:25 +02:00 |
|
|
|
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
|
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
|
--amend
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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 |
|
|
|
98059e87f5
|
Extracting davidson from slater rules
|
2016-09-20 17:29:02 +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 |
|
|
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bd9d322068
|
Accelerated Davidson in MRCC
|
2016-09-17 01:54:44 +02:00 |
|
|
|
342927be90
|
Rewrote s2
|
2016-09-17 00:13:04 +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 |
|
|
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76f4087227
|
Print S2 in MRCC
|
2016-09-15 14:31:34 +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'
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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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fac640e39c
|
Patched apply_hole for temporary recompilation
|
2016-09-11 22:42:05 +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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5e7d914f4d
|
Added -q to qp_set_frozen_core
|
2016-09-09 19:31:30 +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 |
|
|
|
0119fd9396
|
Multi-state
|
2016-08-05 23:42:54 +02:00 |
|
|
|
807c7b8ce6
|
Lambda-free MRCC now works
|
2016-08-05 17:53:20 +02:00 |
|
|
|
d89b82045c
|
Added S^2 to MRCC
|
2016-08-04 15:17:01 +02:00 |
|
|
|
8b530a6db6
|
Added PT2 to FCI ZMQ
|
2016-08-04 15:15:14 +02:00 |
|
|
|
ff2dcf069e
|
Multiple generators per task
|
2016-08-03 00:18:53 +02:00 |
|
|
|
76f2953a02
|
Select doubles before singles in zmq
|
2016-08-02 17:23:39 +02:00 |
|
|
|
cfaf2e14e0
|
Added rho in MRCC-nolambda
|
2016-08-02 14:03:34 +02:00 |
|
|
|
33f5f44fe5
|
Refactoring MRCC
|
2016-08-02 13:45:17 +02:00 |
|
|
|
eb15a392be
|
No more davidson on clients
|
2016-08-01 23:08:22 +02:00 |
|
|
|
2dd38c0bdb
|
Corrected linger bug
|
2016-08-01 20:31:23 +02:00 |
|
|
|
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
|
09cd6ddd26
|
unresolved conflict
|
2016-07-27 16:10:02 +02:00 |
|
Yann Garniron
|
e2e28fb301
|
merge with scemama/develop
|
2016-07-27 16:06:44 +02:00 |
|
Yann Garniron
|
f89041a445
|
integral driven d1
|
2016-07-27 14:50:31 +02:00 |
|
|
|
e681b7c37d
|
task server with pub socket
|
2016-07-26 18:29:52 +02:00 |
|
Yann Garniron
|
993517cef0
|
simple N^4 integral map - integral driven d0
|
2016-07-25 17:12:26 +02:00 |
|
Yann Garniron
|
a117ac1a6b
|
ready for integral driven version - dirty copypastas
|
2016-07-25 14:10:28 +02:00 |
|
Yann Garniron
|
98ecbb8a25
|
Merge branch 'my-temporary-work' into fci_zmq
|
2016-07-21 15:31:38 +02:00 |
|
Yann Garniron
|
03958d15a4
|
experimental - reversed past and futur
|
2016-07-21 15:28:22 +02:00 |
|
Yann Garniron
|
f0bb2fe8fb
|
reversed past and futur
|
2016-07-21 14:29:38 +02:00 |
|
Yann Garniron
|
418190168e
|
forgot to add selection_types.f90
|
2016-07-21 13:30:10 +02:00 |
|
Yann Garniron
|
8f30f0d4e0
|
pt2
|
2016-07-21 13:24:25 +02:00 |
|
Yann Garniron
|
7ff61ed5aa
|
faster create_microlist_double
|
2016-07-19 15:17:44 +02:00 |
|
Yann Garniron
|
bf1248eb86
|
working - no pt2
|
2016-07-19 15:00:20 +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 |
|
Yann Garniron
|
6f63767823
|
in progress - iterations
|
2016-07-13 18:12:25 +02:00 |
|
Yann Garniron
|
32e911cea8
|
union microlist
|
2016-07-13 13:17:26 +02:00 |
|
Yann Garniron
|
ece06c79ae
|
actually working except for ZMQ...
|
2016-07-13 11:32:31 +02:00 |
|
|
|
d49776cad7
|
Travis did not compile
|
2016-07-13 09:06:06 +02:00 |
|
|
|
0c30dc29d3
|
Corrected norm in MRCC
|
2016-07-13 01:10:36 +02:00 |
|
Yann Garniron
|
1dff7b5426
|
working except for ZMQ
|
2016-07-12 14:29:17 +02:00 |
|
Yann Garniron
|
59cf09ad65
|
init
|
2016-07-11 12:36:58 +02:00 |
|
|
|
862883cbde
|
Merge branch 'garniron-master' into develop
|
2016-07-07 13:31:29 +02:00 |
|
|
|
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 |
|
Yann Garniron
|
1bc8bb0a06
|
added lambda_type
|
2016-07-06 15:53:16 +02:00 |
|
Yann Garniron
|
6481083bc3
|
N_states > 1
|
2016-07-06 15:43:21 +02:00 |
|
|
|
4b56ae9a3f
|
Merge branch 'LCPQ-master'
|
2016-07-06 11:30:47 +02:00 |
|
Yann Garniron
|
e319cb7f1d
|
ref-dependent amplitudes
|
2016-07-06 11:28:52 +02:00 |
|
|
|
8e02fe0497
|
Selection criterion fixed in var_pt2_ratio
|
2016-07-05 14:03:03 +02:00 |
|
|
|
2d0c39edc9
|
Avoid NaN
|
2016-06-20 17:09:39 +02:00 |
|
Yann Garniron
|
df83a33cac
|
renormalize x_new
|
2016-06-20 15:02:47 +02:00 |
|
Yann Garniron
|
c7f96406b3
|
bug in dIj - unsorted index
|
2016-06-20 14:09:40 +02:00 |
|
Yann Garniron
|
0e18a2790b
|
parallel AtA*X
|
2016-06-20 10:52:54 +02:00 |
|
|
|
ff391db161
|
mmap seems OK
|
2016-06-16 12:47:08 +02:00 |
|
Yann Garniron
|
d55b0a0b5e
|
lambda using matrix products
|
2016-06-16 11:58:59 +02:00 |
|
|
|
ac40124ac6
|
Move mmap.f90
|
2016-06-15 14:23:19 +02:00 |
|
Yann Garniron
|
79cbe7b7f1
|
slow but working experimental lambda
|
2016-06-15 10:07:00 +02:00 |
|
Yann Garniron
|
8be7b96633
|
experimental lambda mrcc
|
2016-06-14 15:26:50 +02:00 |
|
Yann Garniron
|
5db286b027
|
experimental lambda
|
2016-06-14 14:37:46 +02:00 |
|
|
|
39366f7ec1
|
mmap works for integrals
|
2016-06-14 13:59:05 +02:00 |
|
Yann Garniron
|
9b23430872
|
reactivated microlists
|
2016-06-14 09:22:32 +02:00 |
|
|
|
6dbbd976cf
|
Dressed dmc
|
2016-06-13 10:29:47 +02:00 |
|
Anthony Scemama
|
1bb1575da2
|
Merge pull request #167 from scemama/master
OpenMP Bug corrected
|
2016-06-06 23:30:11 +02:00 |
|
|
|
f00f11830e
|
Upgraded ZeroMQ
|
2016-06-06 10:56:28 +02:00 |
|
|
|
c551af4de6
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2016-06-06 09:32:44 +02:00 |
|
|
|
16ac743aac
|
OpenMP lock bug
|
2016-06-06 09:31:51 +02:00 |
|
Yann GARNIRON
|
d296285946
|
changes in lambda
|
2016-06-03 16:45:11 +02:00 |
|
|
|
61daec6ee6
|
Removed all libint stuff
|
2016-06-03 11:12:41 +02:00 |
|
Yann Garniron
|
acc8a8bb7e
|
dirty - corrected mrcepa/mrcc final PT2
|
2016-06-02 12:47:35 +02:00 |
|
|
|
caa3e3f6a6
|
Added nuclear repulsion
|
2016-05-30 01:37:08 +02:00 |
|
|
|
3eaec55215
|
Forgot file
|
2016-05-30 00:42:39 +02:00 |
|
