e1b090b76b
Fixed selection
2017-05-10 20:42:14 +02:00
859aa648fc
Accelerated selection : no more O(N2)
2017-05-10 15:06:03 +02:00
cbafcb5f55
Restored PUSH/PULL
2017-05-09 21:34:01 +02:00
Anthony Scemama
ca973a1e92
Revert "Bugs to fix ( #50 )" ( #51 )
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This reverts commit 94f01c0892
2017-04-20 08:45:56 +02:00
Anthony Scemama
94f01c0892
Bugs to fix ( #50 )
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* Add config for knl
* Add mising readme
* Add .gitignore
* Add pseudo to qp_convert
* Working pseudo
* Dressed matrix for pt2 works for one state
* now eigenfunction of S^2
* minor modifs in printing
* Fixed the perturbation with psi_ref instead of psi_det
* Trying do really fo sin free multiple excitations
* Beginning to merge MRCC and MRPT
* final version of MRPT, at least I hope
* Fix 404: Update Zlib Url.
* Delete ifort_knl.cfg
* Update module_handler.py
* Update pot_ao_pseudo_ints.irp.f
* Update map_module.f90
* Restaure map_module.f90
* Update configure
* Update configure
* Update sort.irp.f
* Update sort.irp.f
* Update selection.irp.f
* Update selection.irp.f
* Update dressing.irp.f
* TApplencourt IRPF90 -> LCPQ
* Remove `irpf90.make` in dependency
* Update configure
* Missing PROVIDE
* Missing PROVIDE
* Missing PROVIDE
* Missing PROVIDE
* Update configure
* pouet
* density based mrpt2
* debugging FOBOCI
* Added SCF_density
* New version of FOBOCI
* added density.irp.f
* minor changes in plugins/FOBOCI/SC2_1h1p.irp.f
* added track_orb.irp.f
* minor changes
* minor modifs in FOBOCI
* med
* Minor changes
* minor changes
* strange things in MRPT
* minor modifs
mend
* Fix #185 (Graphviz API / Python 2.6)
* beginning to debug dft
* fixed the factor 2 in lebedev
* DFT integration works for non overlapping densities
* DFT begins to work with lda
* KS LDA is okay
* added core integrals
* mend
* Beginning logn range integrals
* Trying to handle two sets of integrals
* beginning to clean erf integrals
* Handling of two different mo and ao integrals map
2017-04-20 08:36:11 +02:00
cbf8c54d70
Parallelization of Davidson
2017-04-19 19:45:18 +02:00
69a747fde0
Tuned N_int
2017-04-19 13:06:54 +02:00
dc5e5f024d
fixed Davidson
2017-04-18 16:25:37 +02:00
6b49eb5906
Fixed Davidson
2017-04-18 15:27:26 +02:00
fd2f7f3447
Changed defaults in Davidson
2017-04-18 00:32:22 +02:00
3b2d23c745
Fixed CSC
2017-04-18 00:18:59 +02:00
a888564851
CSC storage for singles alpha
2017-04-18 00:17:16 +02:00
9e454d267b
CSC storage for singles alpha
2017-04-18 00:02:01 +02:00
fd882fc0c9
Radix sort for negative numbers
2017-04-17 22:59:12 +02:00
dc2481c966
Less memory in Davdison
2017-04-17 03:58:02 +02:00
30d529aeb2
Less memory in Davdison
2017-04-17 02:54:19 +02:00
9d3d843bc7
Debugged Davidson for large Ndet
2017-04-16 01:28:35 +02:00
fd6af192b2
Davidson OK
2017-04-15 01:07:38 +02:00
7a09448f62
OpenMP davidson
2017-04-14 18:11:02 +02:00
923eec3c25
OpenMP davidson
2017-04-14 16:49:08 +02:00
3a824d5d0a
New Davidson OK
2017-04-14 15:04:29 +02:00
2e65943c0b
Bug corrected in selection tasks
2017-04-14 12:04:21 +02:00
77f38a94a2
working on davidson
2017-04-14 11:09:55 +02:00
11aeaa91c7
Removed integer*2
2017-04-12 19:50:56 +02:00
1d6593a288
pedantic changes
2017-04-12 19:29:21 +02:00
7af4c3705b
Fixed travis
2017-04-12 16:07:29 +02:00
d89cbacca5
Compiles with gfortran
2017-04-12 15:05:48 +02:00
93f750d38f
Fixed density matrix
2017-04-07 18:01:57 +02:00
7c8506386f
Same spin OK
2017-04-02 16:42:32 +02:00
f5903b960c
Debug in davidson
2017-04-01 00:14:09 +02:00
d8b5cd06a6
Optimized get_spin_single_excitations
2017-03-30 15:26:29 +02:00
60164de0c0
Accelerated selection
2017-03-30 01:13:27 +02:00
2cd4a513dc
Accelerated Davidson MRCC
2017-03-23 15:41:27 +01:00
05c88a79ba
MRCC optimizations
2017-03-23 15:13:11 +01:00
b4d6779d8c
Super fast density matrix
2017-03-13 12:38:22 +01:00
7cb17e0a48
Super fast density matrix
2017-03-13 12:27:13 +01:00
7c8201a950
Added DDCI
2017-03-11 11:15:01 +01:00
0aadde30a0
OMP atomic
2017-03-06 18:55:53 +01:00
9afc82c878
Less pressure on qp_run when ading tasks
2017-02-28 22:43:59 +01:00
cc53cff932
Print nb occ patterns
2017-02-27 21:44:28 +01:00
c390ee3266
Format in print
2017-02-13 00:04:03 +01:00
9354d7f5f1
Fixed many bugs
2017-02-10 03:24:12 +01:00
67f8fc8e3e
Parallelized make_s2_eigenfunction
2017-02-09 20:32:00 +01:00
ca6672c250
Removed PUSH/PULL
2017-02-01 21:46:20 +01:00
097083db47
Repaired selection
2017-01-30 09:38:04 +01:00
Yann Garniron
9e11ebdc72
Merge branch 'master' of https://github.com/scemama/quantum_package into scemama-master
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Conflicts:
plugins/Full_CI_ZMQ/selection_double.irp.f
src/Davidson/diagonalization_hs2.irp.f
2017-01-12 16:19:39 +01:00
3979677a82
MRSC2 no amplitudes
2017-01-11 15:04:00 +01:00
82772b96c7
MRCC_selected
2016-12-29 22:00:41 +01:00
3e37fcd12b
Wf analyzis
2016-12-19 13:27:16 +01:00
Anthony Scemama
2b1c8cd5d8
Merge pull request #46 from LCPQ/master
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Merge LCPQ
2016-12-12 21:24:51 +01:00
3adf8cdcb7
Accelerated MRSC2
2016-11-30 21:20:36 +01:00
eb8f1757ab
Accelerated MRSC2
2016-11-30 20:57:24 +01:00
45183fdd8d
Fixed mrcc_selected
2016-11-29 17:54:10 +01:00
Thomas Applencourt
1b5166cecc
Merge pull request #176 from scemama/master
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CAS_SD_ZMQ
2016-11-16 18:15:01 -06:00
5e1b077576
CAS_SD_ZMQ works with is_in_wavefunction
2016-11-14 17:41:30 +01:00
5c56e066fc
MRCC eigenfunction of S2
2016-11-09 22:00:44 +01:00
2a2e099bca
Cleaned MRCC
2016-11-09 15:50:51 +01:00
ee4e3eaa8e
Fixed make_s2_eigenfunction
2016-11-08 12:46:47 +01:00
7ac373c1b3
Fixed make_s2_eigenfunction
2016-11-08 11:07:17 +01:00
af2780860e
Removed s2_eig -> Bug
2016-11-04 23:44:14 +01:00
4cd2976678
Fixed bug in occ_pattern
2016-11-04 23:17:38 +01:00
6cea98112e
Corrected bug with S2 in davidson
2016-11-04 17:31:39 +01:00
a5a34a02f1
Fixed get_ao_bielec_integral
2016-11-04 14:45:08 +01:00
a3e2292b8e
Merge with Dr. Giner
2016-11-02 21:46:12 +01:00
Emmanuel Giner
d13853691a
conflicts minimized for merge
2016-11-02 17:39:39 +01:00
Emmanuel Giner
124d918021
forgotten files
2016-11-02 16:01:01 +01:00
TApplencourt
25b360a409
Update documetation...
2016-11-01 17:07:55 -05:00
3946c710fe
Accelerated mono-excitations (mipi miip)
2016-10-28 22:37:05 +02:00
Yann Garniron
5b5e45e1ca
Ndet sized arrays on stack in slater_rules
2016-10-26 14:56:37 +02:00
32f9b1a773
Merge branch 'master' of github.com:scemama/quantum_package
2016-10-18 22:50:43 +02:00
62e8d1a0ac
The qp_run queue now pops from the back
2016-10-18 13:38:45 +02:00
Emmanuel Giner
82a29d5603
no vvv integrals is ok
2016-10-11 19:03:23 +02:00
41e69c56e5
HF_bitmask in cas definition
2016-09-30 15:34:59 +02:00
c5501ef1f9
Include S^2 inside davidson
2016-09-27 15:55:38 +02:00
80805e7abc
N_det_generators <= N_det_selectors
2016-09-27 09:28:34 +02:00
72bff78dba
Normalize in input of Davidson
2016-09-26 20:34:16 +02:00
a30a00bab9
Moved n_states_diag
2016-09-25 23:28:25 +02:00
dc287d7fe2
Changed N_states
2016-09-24 02:05:54 +02:00
18ff53e063
Improved diagonalization
2016-09-23 14:23:03 +02:00
9c50e4de2e
Optimized ninja
2016-09-23 10:01:26 +02:00
1746a14717
Compiles with gfortran
2016-09-22 21:52:25 +02:00
402a16fbd4
moved psi_energy
2016-09-22 16:26:54 +02:00
81bd99493b
Merge branch 'master' of github.com:scemama/quantum_package
2016-09-22 12:19:56 +02:00
8a87b924f9
Merge branch 'LCPQ-master'
...
Conflicts:
src/Integrals_Monoelec/pot_mo_ints.irp.f
2016-09-22 12:19:43 +02:00
dd60cda0ee
--amend
2016-09-22 12:15:20 +02:00
98059e87f5
Extracting davidson from slater rules
2016-09-20 17:29:02 +02:00
Emmanuel Giner
50d1f364e0
Phase problem fixed
2016-09-20 12:04:48 +02:00
Emmanuel Giner
376e4940db
second order works for 2p
2016-09-19 18:06:34 +02:00
Emmanuel Giner
c6b7acbc4e
definitive version for the second order of 1h2p and 2h1p
2016-09-19 13:38:37 +02:00
Emmanuel Giner
fbb1409b35
second order for 1h2p with mono excitations
2016-09-18 19:46:13 +02:00
cc947afc89
Corrected PT2 for MRCC
2016-09-17 23:33:06 +02:00
bd9d322068
Accelerated Davidson in MRCC
2016-09-17 01:54:44 +02:00
342927be90
Rewrote s2
2016-09-17 00:13:04 +02:00
89be407d7e
Accelerated s2
2016-09-16 23:00:13 +02:00
a583b54308
Accelerated Davidson for multiple states
2016-09-16 18:57:15 +02:00
77b5e99687
Corrected memory access in MRCC
2016-09-15 22:01:46 +02:00
Emmanuel Giner
8a94e0e972
working on second order corrections with multi parentage
2016-09-15 18:34:07 +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
243f46cbca
Don't mix same spin symmetry with s2eig
2016-09-13 15:36:36 +02:00
Emmanuel Giner
0ebfef5233
new way works for the 1h2p
2016-09-11 13:13:46 +02:00
Emmanuel Giner
156cbbdb27
New way pt2 is ok for 2h1p
2016-09-10 16:51:09 +02:00
Emmanuel Giner
9a152ca037
Beginning new way for computing pt2
2016-09-10 12:32:33 +02:00
Anthony Scemama
5610a2f2c2
Merge pull request #37 from garniron/fci_integral
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Fci integral
2016-09-09 19:38:31 +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
Emmanuel Giner
d5a76190ca
Good Dyall Hamiltonian
2016-09-07 14:49:52 +02:00
Yann Garniron
18084047e4
compiles - does not work
2016-09-05 17:16:09 +02:00
Emmanuel Giner
dbf894a99a
mrpt new with multi state version
2016-09-01 17:43:33 +02:00
Yann Garniron
db3c8bb87b
init - not working
2016-09-01 14:43:13 +02:00
Emmanuel Giner
6ebeae0a10
MRPT2 new with separated classes
2016-08-30 18:10:44 +02:00
Emmanuel Giner
8aebbd02cc
New PT2 with dressed matrix is working on H2
2016-08-30 14:10:52 +02:00
Emmanuel Giner
0075d01bd9
New perturbation theory is working
2016-08-26 18:00:49 +02:00
Emmanuel Giner
78254c68c9
Formally finished to code the MRPT_Utils
2016-08-24 16:43:01 +02:00
807c7b8ce6
Lambda-free MRCC now works
2016-08-05 17:53:20 +02:00
8b530a6db6
Added PT2 to FCI ZMQ
2016-08-04 15:15:14 +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
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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
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
Emmanuel Giner
a0d5869054
Modifs of fobo-scf
2016-07-16 16:09:50 +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
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
Yann Garniron
ee257c3d6f
merge with LCPQ
2016-07-06 16:15:47 +02:00
4b56ae9a3f
Merge branch 'LCPQ-master'
2016-07-06 11:30:47 +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
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
ac40124ac6
Move mmap.f90
2016-06-15 14:23:19 +02:00
Anthony Scemama
1bb1575da2
Merge pull request #167 from scemama/master
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OpenMP Bug corrected
2016-06-06 23:30:11 +02:00
5502f94503
Allocatable minilist
2016-06-06 15:40:14 +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
3781ca757e
Introduces full_ci_dressed
2016-05-30 00:29:37 +02:00
fbd2b11fc9
Introduce PT2 by generator in ZMQ
2016-05-29 23:24:18 +02:00
e2f4857b83
Fetch i_generator from ZMQ
2016-05-29 22:38:06 +02:00
Yann GARNIRON
39618c4300
corrected mrsc2 for large systems
2016-05-26 13:52:48 +02:00
Yann Garniron
f8ece7d40b
added OMP - excitations as integer2
2016-05-20 11:27:39 +02:00
Yann Garniron
33bd506328
working mrcc
2016-05-20 09:44:22 +02:00
Yann Garniron
55138005a0
mrcc 2nd version - not working
2016-05-13 19:28:50 +02:00
67fd40626d
Merge branch 'master' of https://github.com/scemama/quantum_package
...
Conflicts:
config/ifort.cfg
plugins/FOBOCI/H_apply_dressed_autonom.irp.f
2016-05-13 10:25:50 +02:00
7b1a5efb88
Corrected SVD 1x1 bug
2016-05-11 21:59:21 +02:00
08e557dac4
Repaired ZMQ
2016-05-10 23:21:38 +02:00
