Emmanuel Giner
25b20651ba
fixed compilation bugs
2019-07-05 13:36:53 +02:00
Emmanuel Giner
fd118fcc75
beginning to compute perturbative rdm
2019-07-05 13:05:11 +02:00
Emmanuel Giner
62f82b03c0
OPENMP TWO-RDM
2019-07-05 10:31:02 +02:00
Emmanuel Giner
e3779e3c63
bug fixed in openmp 2 rdms
2019-07-04 18:04:43 +02:00
Emmanuel Giner
887afe97b4
two rdm seems to work with buffer, ready for openmp
2019-07-04 17:34:56 +02:00
Emmanuel Giner
59aaf3806d
the alpha/beta single work
2019-07-04 16:43:08 +02:00
Emmanuel Giner
919662ee0b
beginning to rewrite two_rdm
2019-07-04 16:16:57 +02:00
Emmanuel Giner
a599079240
Merge branch 'casscf' into dev-lct
2019-07-04 14:28:34 +02:00
Emmanuel Giner LCT
55286d7889
improvement in casscf with CISD, CISDTQ and so on
2019-07-04 00:40:02 +02:00
932befb2bb
Properly ordered natural MOs
2019-07-04 00:22:44 +02:00
62ef1526a2
OpenMP in bielec construction
2019-07-03 21:48:01 +02:00
721f5a662b
OpenMP in 4idx
2019-07-03 21:38:40 +02:00
1018c686a9
dgemm
2019-07-03 20:34:09 +02:00
21dc0f5380
dgemm
2019-07-03 08:58:30 +02:00
0c2bf90cc5
DGEMM in 4-idx natorb
2019-07-03 01:08:48 +02:00
05df77ddb8
Fixed previous commit
2019-07-02 23:30:36 +02:00
1db247b27e
n_core -> n_core_inactive
2019-07-02 22:52:47 +02:00
e69b2d6b25
Cleaning in bitmasks
2019-07-02 13:13:40 +02:00
Emmanuel Giner LCT
c6e59030de
all states 2rdm work
2019-07-02 08:55:51 +02:00
Emmanuel Giner LCT
7df2c2a20c
trying to do stuffs in multi state rdms
2019-07-01 18:30:23 +02:00
Emmanuel Giner LCT
39da8cad5b
renamed two-rdm for explicit separation between all states and state average
2019-07-01 17:49:31 +02:00
Emmanuel Giner LCT
18ef6ab116
adding all states routines properly
2019-07-01 17:33:11 +02:00
e42a4d8fc5
Minor changes
2019-07-01 17:20:09 +02:00
Emmanuel Giner LCT
3abbef9364
Merge remote-tracking branch 'origin/casscf' into dev-lct
2019-07-01 15:32:50 +02:00
Emmanuel Giner LCT
81e9590f86
added some missing files
2019-07-01 15:30:40 +02:00
Emmanuel Giner
3c9728be99
comments
2019-06-29 17:34:20 +02:00
Emmanuel Giner
57eabff675
added documentation for the two-rdm
2019-06-29 17:29:32 +02:00
Emmanuel Giner
78fe995f55
getting there with active orbitals
2019-06-28 20:45:07 +02:00
eginer
de7e1f7095
added test for energy
2019-06-28 16:51:16 +02:00
eginer
c90c49b56c
beginning to do it directly in physicist
2019-06-28 15:55:32 +02:00
eginer
e9724fa8c7
beginning to work on general routine for 2rdm
2019-06-28 15:17:04 +02:00
4445ac6c60
Merge branch 'casscf' of github.com:QuantumPackage/qp2 into casscf
2019-06-28 01:16:12 +02:00
d742bdd655
Cleaning
2019-06-28 00:06:51 +02:00
a4d2e39978
Minor fix
2019-06-28 00:04:12 +02:00
ae3a4929b6
Using fast 2RDM s
2019-06-27 23:59:21 +02:00
82bbf95fea
Fixed small bugs
2019-06-27 23:46:30 +02:00
92e44f53ba
Fixed small bugs
2019-06-27 23:06:35 +02:00
3e38912dcb
indentation
2019-06-27 22:52:32 +02:00
Emmanuel Giner
9bb66d5b3a
added the RDMS
2019-06-27 18:23:28 +02:00
2ef517488c
Optimized 1rdm
2019-06-26 01:43:16 +02:00
a128c20afa
CASSCF works
2019-06-26 00:58:17 +02:00
5902f3231e
Cleaned neworbs
2019-06-26 00:23:23 +02:00
6531181316
More cleaning
2019-06-25 19:10:50 +02:00
26be853c18
Cleaning
2019-06-25 18:53:48 +02:00
328ab2dadf
All programs merged. Iterations not working
2019-06-24 17:03:27 +02:00
d29f82c080
CAS-CI and wdens merged
2019-06-24 16:42:16 +02:00
33f070ab04
CAS-CI works
2019-06-24 15:37:09 +02:00
2f340f4841
CAS-CI with no vvvv
2019-06-24 15:32:26 +02:00
03003690ed
Documentation
2019-06-21 12:08:58 +02:00
e6eb789ab3
Dev lcpq ( #49 )
...
* Add energy components
* Fixed beta_rs
* Update do_single_excitation
2019-06-17 17:12:17 -05:00
72f920e111
Update do_single_excitation
2019-06-17 19:21:01 +02:00
Emmanuel Giner LCT
a035f42c76
modified scan
2019-06-17 11:59:19 +02:00
Emmanuel Giner LCT
5d4a51d287
Merge branch 'dev-lct' of https://github.com/QuantumPackage/qp2 into dev-lct
2019-06-17 11:37:28 +02:00
Emmanuel Giner LCT
7bb0f7d963
working on scan
2019-06-17 11:37:15 +02:00
9717223a4d
Fixed beta_rs
2019-06-17 09:44:01 +02:00
5cb411d364
Add energy components
2019-06-17 09:39:05 +02:00
Emmanuel Giner LCT
f877b41ef5
added kinetic density
2019-06-15 00:45:51 +02:00
Emmanuel Giner LCT
35f7f7b773
added scan functional
2019-06-15 00:45:51 +02:00
191d8ff0af
Added qp_tunnel
2019-06-15 00:43:09 +02:00
6479c294e8
Updated documentation
2019-06-15 00:29:13 +02:00
Emmanuel Giner LCT
a6bff0220f
added kinetic density
2019-06-13 19:07:01 +02:00
Emmanuel Giner LCT
244b130a72
added scan functional
2019-06-13 15:58:04 +02:00
Emmanuel Giner LCT
de0802a56d
Merge branch 'dev-lcpq' into dev-lct
2019-06-08 16:39:38 +02:00
Emmanuel Giner LCT
ff4f6d1c98
modifs in ec_lyp
2019-06-08 16:39:12 +02:00
c7dedf49ed
More efficient multi-state selection
2019-06-08 15:14:57 +02:00
c7ef5fc8c7
Fixed tests
2019-06-05 18:57:17 +02:00
3c6b417ae7
Type conversion
2019-06-05 18:00:04 +02:00
8a127a9bab
added selection_weight to fci slave
2019-06-05 17:34:36 +02:00
b71579ab43
Moved print_e_components
2019-06-05 16:17:53 +02:00
7c285bddf3
Printing of components of energy:
2019-06-05 15:38:05 +02:00
453cfa0b65
Improved weights
2019-06-05 15:07:36 +02:00
Emmanuel Giner LCT
71c186e67a
added gradients of the squared of the total density
2019-06-04 19:35:09 +02:00
04ca07a540
Modified weighted selection for exp
2019-06-04 18:13:52 +02:00
f514ba0acd
Fixed bug in deterministic variance
2019-06-04 18:11:50 +02:00
bd9816d6e3
Fixed ZMQ stalling because of pseudo_sym
2019-06-04 18:10:56 +02:00
6455b281ff
Compiles
2019-06-04 11:56:06 +02:00
a1c9ec2503
Merge branch 'dev-lcpq' of github.com:QuantumPackage/qp2 into dev-lcpq
2019-06-04 11:39:11 +02:00
4a72ca6b12
Added switch for multiple selection weights, including variance
2019-06-04 11:20:00 +02:00
ce0a5f4e70
Added selection factor
2019-06-04 11:16:20 +02:00
e53e7585f9
Fixed rPT2 small bug
2019-06-04 11:15:43 +02:00
fedc20dc31
rPT2 matching instead of pt2 matching
2019-06-04 11:14:42 +02:00
Barthelemy Pradines LCT
4093466b95
fixed little bug
2019-05-31 17:43:05 +02:00
Barthelemy Pradines LCT
419681278b
Merge branch 'dev-lct' of https://github.com/QuantumPackage/qp2 into dev-lct
2019-05-31 17:37:43 +02:00
Barthelemy Pradines LCT
e13175e328
added regular_range_Hartree_operator
2019-05-31 17:36:16 +02:00
Emmanuel Giner LCT
f343b5c00a
Merge branch 'dev-lcpq' into dev-lct
2019-05-31 15:35:35 +02:00
Emmanuel Giner LCT
9acc90d659
Merge branch 'dev-lct' of https://github.com/QuantumPackage/qp2 into dev-lct
2019-05-31 15:35:01 +02:00
Emmanuel Giner LCT
76ead1cdfb
added ec_lyp
2019-05-28 19:31:47 +02:00
96c17686b4
fixed bugs with dummy atom and becke grid
2019-05-28 18:49:21 +02:00
714d53363e
Update documentation and qp_set_frozne_core
2019-05-28 15:39:11 +02:00
7bc6c7e709
Fixed tests
2019-05-28 15:39:11 +02:00
926378c1bc
Fixed tests
2019-05-28 15:39:11 +02:00
f74e57ddef
Fixing travis
2019-05-28 15:39:11 +02:00
3d70b0f9c2
Deterministic PT2 for < 1000 dets
2019-05-28 15:39:09 +02:00
b5111d0f62
Update documentation and qp_set_frozne_core
2019-05-28 10:23:50 +02:00
2a2d1050b5
Fixed tests
2019-05-27 19:03:58 +02:00
d1716a8994
Fixed tests
2019-05-27 18:11:21 +02:00
Barthelemy Pradines LCT
da51f0960b
Merge branch 'dev-lct' of https://github.com/QuantumPackage/qp2 into dev-lct
2019-05-27 15:17:26 +02:00
Barthelemy Pradines LCT
6584a0c707
added missing dependency inao_two_e_erf_ints/two_e_integrals_erf.irp.f
2019-05-27 15:17:10 +02:00
e6a42a950b
Fixing travis
2019-05-27 12:08:51 +02:00
7ddc21ee5b
Deterministic PT2 for < 1000 dets
2019-05-27 12:08:51 +02:00
122650e6d9
Dynamic weights for better selection
2019-05-27 12:08:50 +02:00
89843eaf0b
Error msg
2019-05-27 12:08:50 +02:00
4a99ad8252
Removed test in reverse
2019-05-27 12:08:31 +02:00
b086a3a33c
Commented index_reverse and acceleration
2019-05-27 12:08:31 +02:00
Pierre Loos
5e732b0f61
modified stuffs
2019-05-23 16:06:37 +02:00
Emmanuel Giner LCT
35cdb13bd4
added some stuffs for getting the bielec integrals
2019-05-20 08:54:39 +02:00
Emmanuel Giner LCT
a7c1a04840
added get integral ao with two index only
2019-05-16 12:18:43 +02:00
9f7b159fe1
Merge branch 'dev-lct' into dev-lcpq
2019-05-15 16:17:26 +02:00
098643d22f
Dynamic weights for better selection
2019-05-15 12:29:39 +02:00
662d141cd3
Error msg
2019-05-15 11:16:59 +02:00
Emmanuel Giner LCT
7e679b11b1
modified core_inact_act_virt.irp.f
2019-05-10 16:00:04 +02:00
Emmanuel Giner LCT
cc578279e7
added rotate mos
2019-05-09 23:58:36 +02:00
eginer
0d2a2fe327
pseudo check of the symmetry
2019-04-26 17:56:57 +02:00
eginer
4fd5c4b75b
added check_sym
2019-04-26 17:32:52 +02:00
eginer
0b3c2804a2
added check_sym
2019-04-26 17:31:15 +02:00
1a9698301d
Removed test in reverse
2019-04-10 18:55:01 +02:00
178a8f5760
Commented index_reverse and acceleration
2019-04-10 17:19:44 +02:00
Emmanuel Giner
400427157d
added the definition of the input density in the AO basis
2019-04-09 00:10:01 +02:00
Emmanuel Giner
1228effa85
minor modifs
2019-04-08 16:15:13 +02:00
Emmanuel Giner
d616e9c566
add normalize_dm
2019-03-27 18:29:08 +01:00
Emmanuel Giner
2cd5694e0f
fixed bug for X atoms in grid DFT
2019-03-27 13:14:55 +01:00
Emmanuel Giner
02968f569e
fixed bug for dummy atoms X
2019-03-27 12:56:32 +01:00
Emmanuel Giner
24acfa6938
Merge branch 'dev' into dev-lct
2019-03-21 00:14:17 +01:00
Emmanuel Giner
dec1fe10ba
Merge remote-tracking branch 'origin/dev' into dev-lct
2019-03-21 00:07:03 +01:00
8709ea8202
Fixed triplet
2019-03-20 13:39:04 +01:00
dc5568c1cb
Fixed selection for multiple states
2019-03-20 12:49:12 +01:00
Emmanuel Giner
b60c235623
added no core densities
2019-03-19 17:09:36 +01:00
f4e305c0a4
Doc'
2019-03-13 15:56:44 +01:00
9dd8e5b886
Merge branch 'dev' into dev-lcpq
2019-03-13 15:51:31 +01:00
515925dd7c
Merge branch 'master' into dev
2019-03-13 15:50:45 +01:00
a145334269
Removed Core from qp_run
2019-03-13 14:44:21 +01:00
a38148cc4d
run_slave_cipsi was wrongly commented out
2019-03-13 14:42:07 +01:00
Emmanuel Giner
e553d8c5ba
merging
2019-03-12 16:28:51 +01:00
Emmanuel Giner
e124406413
bug fixed in dev-lct
2019-03-12 16:27:48 +01:00
eginer
1f647c595d
added swap_mos.irp.f
2019-03-11 12:22:44 +01:00
Emmanuel Giner
8705a7d5f7
added sort_by_fock_energies.irp.f
2019-03-08 18:12:15 +01:00
Barthélémy Pradines
adbb78a5ff
fixed h_core energy for multistate
2019-03-08 16:14:43 +01:00
Anthony Scemama
8b22e38c9c
Develop ( #15 )
...
* fixed laplacian of aos
* corrected the laplacians of aos
* added dft_one_e
* added new feature for new dft functionals
* changed the configure to add new functionals
* changed the configure
* added dft_one_e/README.rst
* added README.rst in new_functionals
* added source/programmers_guide/new_ks.rst
* Thesis Yann
* Added gmp installation in configure
* improved qp_e_conv_fci
* Doc
* Typos
* Added variance_max
* Fixed completion in qp_create
* modif TODO
* fixed DFT potential for n_states gt 1
* improved pot pbe
* trying to improve sr PBE
* fixed potential pbe
* fixed the vxc smashed for pbe sr and normal
* Comments in selection
* bug fixed by peter
* Fixed bug with zero beta electrons
* Update README.rst
* Update e_xc_new_func.irp.f
* Update links.rst
* Update quickstart.rst
* Update quickstart.rst
* updated cipsi
* Fixed energies of non-expected s2 (#9 )
* Moved diag_algorithm in Davdison
* Add print_ci_vector in tools (#11 )
* Fixed energies of non-expected s2
* Moved diag_algorithm in Davdison
* Fixed travis
* Added print_ci_vector
* Documentation
* Cleaned qp_set_mo_class.ml
* Removed Core in taskserver
* Merge develop-toto and manus (#12 )
* Fixed energies of non-expected s2
* Moved diag_algorithm in Davdison
* Fixed travis
* Added print_ci_vector
* Documentation
* Cleaned qp_set_mo_class.ml
* Removed Core in taskserver
* Frozen core for heavy atoms
* Improved molden module
* In sync with manus
* Fixed some of the documentation errors
* Develop toto (#13 )
* Fixed energies of non-expected s2
* Moved diag_algorithm in Davdison
* Fixed travis
* Added print_ci_vector
* Documentation
* Cleaned qp_set_mo_class.ml
* Removed Core in taskserver
* Frozen core for heavy atoms
* Improved molden module
* In sync with manus
* Fixed some of the documentation errors
* Develop manus (#14 )
* modified printing for rpt2
* Comment
* Fixed plugins
* Scripting for functionals
* Documentation
* Develop (#10 )
* fixed laplacian of aos
* corrected the laplacians of aos
* added dft_one_e
* added new feature for new dft functionals
* changed the configure to add new functionals
* changed the configure
* added dft_one_e/README.rst
* added README.rst in new_functionals
* added source/programmers_guide/new_ks.rst
* Thesis Yann
* Added gmp installation in configure
* improved qp_e_conv_fci
* Doc
* Typos
* Added variance_max
* Fixed completion in qp_create
* modif TODO
* fixed DFT potential for n_states gt 1
* improved pot pbe
* trying to improve sr PBE
* fixed potential pbe
* fixed the vxc smashed for pbe sr and normal
* Comments in selection
* bug fixed by peter
* Fixed bug with zero beta electrons
* Update README.rst
* Update e_xc_new_func.irp.f
* Update links.rst
* Update quickstart.rst
* Update quickstart.rst
* updated cipsi
* Fixed energies of non-expected s2 (#9 )
* Moved diag_algorithm in Davdison
* some modifs
* modified gfortran_debug.cfg
* fixed automatization of functionals
* modified e_xc_general.irp.f
* minor modifs in ref_bitmask.irp.f
* modifying functionals
* rs_ks_scf and ks_scf compiles with the automatic handling of functionals
* removed prints
* fixed configure
* fixed the new functionals
* Merge toto
* modified automatic functionals
* Changed python into python2
* from_xyz suppressed
* Cleaning repo
* Update README.md
* Update README.md
* Contributors
* Update GITHUB.md
* bibtex
2019-03-07 16:29:06 +01:00
Anthony Scemama
49e9488f62
Develop ( #10 )
...
* fixed laplacian of aos
* corrected the laplacians of aos
* added dft_one_e
* added new feature for new dft functionals
* changed the configure to add new functionals
* changed the configure
* added dft_one_e/README.rst
* added README.rst in new_functionals
* added source/programmers_guide/new_ks.rst
* Thesis Yann
* Added gmp installation in configure
* improved qp_e_conv_fci
* Doc
* Typos
* Added variance_max
* Fixed completion in qp_create
* modif TODO
* fixed DFT potential for n_states gt 1
* improved pot pbe
* trying to improve sr PBE
* fixed potential pbe
* fixed the vxc smashed for pbe sr and normal
* Comments in selection
* bug fixed by peter
* Fixed bug with zero beta electrons
* Update README.rst
* Update e_xc_new_func.irp.f
* Update links.rst
* Update quickstart.rst
* Update quickstart.rst
* updated cipsi
* Fixed energies of non-expected s2 (#9 )
* Moved diag_algorithm in Davdison
2019-02-22 19:19:58 +01:00
Anthony Scemama
f6e5b4aeef
Delete mo_energy_expval.irp.broken
2019-02-18 15:05:38 +01:00
489f9bd969
Fixed hf_energy
2019-02-06 16:49:32 +01:00
2016edd734
Added test
2019-02-05 22:15:29 +01:00
9babb038dc
Fixed davidson ZMQ termination
2019-02-05 18:44:03 +01:00
5a8a4fb37e
Fixed wrong Assert
2019-02-05 18:31:11 +01:00
e7267463c8
Fixed u0Hu0
2019-02-05 12:02:50 +01:00
60255980e9
Mono -> Single
2019-02-04 23:51:09 +01:00
37fe028626
Fixed travis
2019-02-04 23:23:08 +01:00
75b50cf4d6
Fixed Travis
2019-02-04 19:33:15 +01:00
acab743773
Distributed only when Ndet > 100 000
2019-02-04 18:21:21 +01:00
f37f7ae87a
Removed SOP as default
2019-02-04 15:40:24 +01:00
df3a4fce2b
Optimized communications
2019-02-04 13:20:24 +01:00
dd14a4f50d
Better handling of pt2 tasks
2019-02-03 17:30:28 +01:00
ca26262907
Type error in sending
2019-01-31 17:57:36 +01:00
e62dd629c4
Longer tasks
2019-01-31 17:43:06 +01:00
d76f39527d
Update mini in slaves
2019-01-31 17:28:54 +01:00
8bd05b2c3f
Asynchronous ZMQ
2019-01-31 17:23:47 +01:00
3cf722374b
Improved openmp in selection
2019-01-31 11:57:46 +01:00
9b0d38fb7b
Reduced RAM in pt2 slaves
2019-01-31 11:26:13 +01:00
4289859204
Introduced HF denominator
2019-01-31 11:20:17 +01:00
55baae2e11
Doc
2019-01-30 17:23:49 +01:00
876c9d5fb4
Merge branch 'develop' of https://github.com/QuantumPackage/qp2 into develop
2019-01-30 11:11:34 +01:00
7521d3da46
Folder -> directory
2019-01-29 23:10:00 +01:00
8f4450f8c5
Reduced ZMQ buffers
2019-01-29 21:48:59 +01:00
f4bff28cd1
Warnings in documentation
2019-01-29 17:09:08 +01:00
7fc9d2540f
Fixing travis
2019-01-28 22:01:50 +01:00
c35594edd3
Fixing Davidson
2019-01-28 13:00:59 +01:00
0c88a04ec8
Tuned pt2_F
2019-01-28 12:46:08 +01:00
89d3f6312d
Fixing Davidson
2019-01-27 22:43:44 +01:00
29ec5aeea3
Fixed tests
2019-01-27 22:12:25 +01:00
dcbce52da1
Fixed Davidson
2019-01-27 21:58:36 +01:00
cd79047f1c
Fixing Davidson
2019-01-27 19:04:20 +01:00
318b1af239
Fixing Davidson
2019-01-26 19:13:31 +01:00
f1e14f0851
Fixing Davidson
2019-01-26 12:37:25 +01:00
63fcb619aa
Fixing MPI Davidson
2019-01-26 11:29:57 +01:00
de1ea90b1e
Fixed memory in pt2 slaves
2019-01-26 10:56:39 +01:00
263b724e1a
Fixing large parallel runs
2019-01-26 10:34:22 +01:00
0992b52dcf
Added error messages in davidson slave
2019-01-25 17:02:44 +01:00
f830999041
Included documentation
2019-01-25 14:54:38 +01:00
24d9745056
Initial commit
2019-01-25 11:39:31 +01:00
