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Commit Graph

156 Commits

Author SHA1 Message Date
ff37982d15 A lot of cleaning 2018-10-19 17:08:38 +02:00
5b6067ea2f Cleaning plugins 2018-10-19 11:32:58 +02:00
bfa9fa8637 Cleaned one-electron integrals 2018-10-17 18:51:41 +02:00
74858cb943 Added initiator tasks 2018-10-12 12:15:37 +02:00
74e559c85a Fixed full_ijkl_bitmask 2018-08-07 18:02:58 +02:00
2e326c33e3 Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
	src/Integrals_Bielec/map_integrals.irp.f
2018-06-07 19:31:15 +02:00
261a8f6dfd Accelerated integrals 2018-06-07 16:20:37 +02:00
c46635c5ed Tuning 2018-06-06 21:21:42 +02:00
ace711ae14 Parallel bugs fixed 2018-06-05 17:51:10 +02:00
Kevin Gasperich
bfb0c8732c corrected conditional related to data types (#234)
difference between out_val and tmp_val is integral_kind (instead of key_kind)
2018-05-22 20:51:43 +02:00
Anthony Scemama
054421533f
merge master (#71)
* Change the url for GMP. The officiel website is down sometime

* fixed incorrect indices in checking of reverse bielec indexing function (#233)
2018-05-22 14:56:43 +02:00
Kevin Gasperich
156c797ec9 fixed incorrect indices in checking of reverse bielec indexing function (#233) 2018-05-17 18:25:34 +02:00
ddc2dd44e9 Switched back to old 4-idx 2018-01-05 15:32:32 +01:00
9196d3064e Removed ZMQ in 4idx (temporary) 2017-12-18 11:26:38 +01:00
0fefc7c20e Merge branch 'master' into develop
Conflicts:
	src/Integrals_Bielec/mo_bi_integrals.irp.f
2017-12-18 10:20:10 +01:00
60ecb0006f Fixed memory leak in 4idx 2017-12-12 15:28:27 +01:00
f93cfb8a6f Revert 4idx 2017-12-08 16:17:54 +01:00
146e75b89a More tasks in AO-MO transformation 2017-12-05 19:10:53 +01:00
d98805b3e5 Added ZMQ 4idx 2017-12-05 18:54:10 +01:00
0c190934a8 Format in pseudo 2017-12-01 13:27:34 +01:00
db0e74bf37 Replace subs by funcs in ZMQ 2017-11-29 17:28:55 +01:00
8dd2dcb44f Reduced memory in 4idx 2017-11-29 09:35:11 +01:00
1a5a4d5ff2 Introduced MPI for EZFIO accesses 2017-11-28 01:05:28 +01:00
68967d2101 Improved Parallelism 2017-11-27 23:18:18 +01:00
12295ce7c0 Removed aligns 2017-11-27 10:58:32 +01:00
8826ba9c2d Fixed travis 2017-10-30 15:35:55 +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
80e5819658 Bug in MO cache 2017-10-20 16:08:41 +02:00
a50663a77a Working on four_idx_zmq 2017-10-13 21:10:53 +02:00
f8ee845825 Fixed Slater's Rules 2017-10-05 18:48:38 +02:00
1c58249f53 Integrated in main program 2017-10-02 11:40:36 +02:00
cb1227a9a9 OK 2017-09-25 20:23:50 +02:00
f42ffa7784 Fixed integral8 2017-09-14 12:43:18 +02:00
202a5ac1a2 Fixed warning 2017-09-13 17:24:29 +02:00
eed7cc8c14 Fixed 2017-09-13 09:06:32 +02:00
f2cb73f006 Increased integrals cache to 128 MOs 2017-08-20 12:27:08 +02:00
26c03c052f N_int_max changed 2017-08-12 14:49:16 +02:00
85862811ad Truncation in QMC and 4-idx 2017-07-14 01:26:00 +00:00
7eb7e2134a Working on dressing 2017-06-20 19:26:14 +02:00
9242ca4584 read_integrals works 2017-06-08 11:19:35 +02:00
05df6784da Conditional compiling for ZMQ_PUSH 2017-05-16 16:31:35 +02:00
cbafcb5f55 Restored PUSH/PULL 2017-05-09 21:34:01 +02:00
98f3692f4c Merged scemama-master 2017-04-20 19:18:16 +02:00
20f2fff7b2 Merge scemama 2017-04-20 18:04:51 +02:00
Anthony Scemama
a2750bb55c Revert "merge with main branch" 2017-04-20 08:48:06 +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
a28a9d7d33 Better load balancing in Davidson 2017-04-19 20:00:00 +02:00
Emmanuel Giner
bf2e02dc9d beginning to clean erf integrals 2017-04-16 22:49:38 +02:00