99cbe9cfe3
Stabilized parallel calculations
2017-11-27 02:04:05 +01:00
3aeff1b2b1
Fixed MPI parallelism
2017-11-27 00:09:25 +01:00
514b13bc2f
Introduced put/get in OCaml
2017-11-26 23:47:19 +01:00
d6ac6e6e73
Debugging
2017-11-26 11:15:58 +01:00
66930be4c4
Print
2017-11-21 17:20:18 +01:00
c63d4255d7
Added exrtapolation
2017-11-21 15:40:04 +01:00
e0bd14a122
N_states saved with natorb
2017-11-20 15:48:36 +01:00
14eb5b4a42
Multi-state PT2 OK
2017-11-20 15:19:00 +01:00
c179484238
Cleaning
2017-10-30 12:26:23 +01:00
Emmanuel Giner
301b459f1b
Merge http://github.com/scemama/quantum_package
2017-10-27 12:21:45 +02:00
Emmanuel Giner
b447da300e
Modifs Manus
2017-10-27 12:20:00 +02:00
27b8b4d736
Commented Remove_duplicates
2017-10-14 01:25:43 +02:00
a50663a77a
Working on four_idx_zmq
2017-10-13 21:10:53 +02:00
24c4dddc2f
Aded densify_coefmatrix.irp.f
2017-10-09 15:29:58 +02:00
06fc8cd8e1
Working on truncate_wf
2017-10-09 14:14:27 +02:00
7ac793cc52
Working on truncate_wf
2017-10-06 15:41:44 +02:00
f8ee845825
Fixed Slater's Rules
2017-10-05 18:48:38 +02:00
cb1227a9a9
OK
2017-09-25 20:23:50 +02:00
52e458602d
Added Phi_S and Natural transition MOs with thibaudetienne
2017-09-14 19:34:42 +02:00
Anthony Scemama
6542a97be4
Update EZFIO.cfg
2017-09-14 13:52:32 +02:00
f42ffa7784
Fixed integral8
2017-09-14 12:43:18 +02:00
1e40552708
Cleaning
2017-09-14 11:36:27 +02:00
a5ff15f459
Introduced Phi_S
2017-09-13 16:51:46 +02:00
fa58b656f8
Fixed AOs to MOs
2017-09-11 23:48:52 +02:00
f2cb73f006
Increased integrals cache to 128 MOs
2017-08-20 12:27:08 +02:00
2beeb454a4
Solved bug for large calculations
2017-07-15 01:44:42 +02:00
24725e60e6
Removed memory bottleneck
2017-07-14 21:49:32 +00:00
67da0834f5
Correct annoying QMC bug
2017-07-14 03:12:46 +02:00
64343b63a4
Truncated wf a la QMC=Chem
2017-07-12 23:44:37 +02:00
3f6ea94fa3
Added None flag in save_natorb
2017-07-12 01:34:18 +02:00
fea4176820
save
2017-07-03 15:31:03 +02:00
3756b0a26a
Added mo_energies as diff of expectation values of ionized wfs
2017-06-23 15:18:19 +02:00
d27d69fbb8
Merge branch 'master' of github.com:scemama/quantum_package
2017-06-03 00:09:39 +02:00
840fe12c9d
Fixed JM-MRPT2
2017-05-31 19:03:49 +02:00
4fe9c8d844
Fixed wrong assert
2017-05-31 17:50:59 +02:00
0fdd35c934
Fixed MP2_wf
2017-05-31 02:03:29 +02:00
ce623221cd
Reduced stask size
2017-05-18 15:05:36 +02:00
ea70831a90
Fixed assert
2017-05-18 14:36:06 +02:00
b236949b9c
Fixed density_matrix
2017-05-17 22:48:24 +02:00
05df6784da
Conditional compiling for ZMQ_PUSH
2017-05-16 16:31:35 +02:00
3d51dde718
ASSERT Fixed
2017-05-16 15:32:48 +02:00
767074ab95
Added runtime checks
2017-05-16 09:17:16 +02:00
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 )
...
This reverts commit 94f01c0892
2017-04-20 08:45:56 +02:00
Anthony Scemama
94f01c0892
Bugs to fix ( #50 )
...
* 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
...
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
...
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
