LCPQ/quantum_package
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2,058 Commits 6 Branches 5 Tags 93 MiB
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178 Commits

Author SHA1 Message Date
Anthony Scemama
2d1f40cae7 Better convergence of MRCC 2016-11-08 23:03:11 +01:00
Anthony Scemama
e8e35c8215 Corrected S2 bug in Davidson of MRCC 2016-11-04 18:03:32 +01:00
Anthony Scemama
09ead73dc7 Improvde Davdison in MRCC 2016-11-04 00:57:37 +01:00
Anthony Scemama
a592143744 Working on mrpt 2016-11-03 12:05:19 +01:00
Anthony Scemama
33e5b93866 Corrected bug for excited stated MRCC 2016-11-03 00:29:49 +01:00
TApplencourt
25b360a409 Update documetation... 2016-11-01 17:07:55 -05:00
Anthony Scemama
1185d70be7 Removed all ipc between Fortran and OCaml 2016-10-18 23:45:44 +02:00
Anthony Scemama
2f1c7c5ce9 Small changes in MRCC 2016-10-18 23:07:03 +02:00
Yann Garniron
1f4cd4c318 optimized calculation of inactive amplitudes 2016-10-17 14:40:09 +02:00
Yann Garniron
b780a6540a bugs in mrcepa0_general and mrcc_utils 2016-10-14 12:40:29 +02:00
Anthony Scemama
fa3ffdd696 Comments in SVD of MRCC 2016-10-11 22:46:12 +02:00
Anthony Scemama
c24c13a876 Fixed openmp private/public bug in MRCC 2016-10-10 14:48:49 +02:00
Anthony Scemama
fc90d61d5e Fixed H_u_0_nstates N_st /= N_states_diag 2016-10-07 19:51:08 +02:00
Anthony Scemama
8c8a571399 Corrected bug in pseudo 2016-10-06 17:39:15 +02:00
Anthony Scemama
2a53df423f Added qp_create_guess 2016-10-06 00:36:05 +02:00
Anthony Scemama
35509fb65f Added S2 davidson to MRCC 2016-09-30 22:29:22 +02:00
Anthony Scemama
bca504aebd Minor changes 2016-09-28 00:20:26 +02:00
Anthony Scemama
669e5cbd6f Put fast davidson in mrcc 2016-09-27 10:10:39 +02:00
Anthony Scemama
18ff53e063 Improved diagonalization 2016-09-23 14:23:03 +02:00
Anthony Scemama
9c50e4de2e Optimized ninja 2016-09-23 10:01:26 +02:00
Anthony Scemama
1746a14717 Compiles with gfortran 2016-09-22 21:52:25 +02:00
Anthony Scemama
81bd99493b Merge branch 'master' of github.com:scemama/quantum_package 2016-09-22 12:19:56 +02:00
Anthony Scemama
8a87b924f9 Merge branch 'LCPQ-master' 
Conflicts:
	src/Integrals_Monoelec/pot_mo_ints.irp.f
 2016-09-22 12:19:43 +02:00
Anthony Scemama
dd60cda0ee --amend 2016-09-22 12:15:20 +02:00
Anthony Scemama
7c2ed4214e Corrected S2 for MRCC 2016-09-18 00:33:19 +02:00
Anthony Scemama
cc947afc89 Corrected PT2 for MRCC 2016-09-17 23:33:06 +02:00
Anthony Scemama
bd9d322068 Accelerated Davidson in MRCC 2016-09-17 01:54:44 +02:00
Anthony Scemama
342927be90 Rewrote s2 2016-09-17 00:13:04 +02:00
Anthony Scemama
77b5e99687 Corrected memory access in MRCC 2016-09-15 22:01:46 +02:00
Anthony Scemama
9ddb60fd2e Removed diagonalize_s2 2016-09-15 16:11:34 +02:00
Anthony Scemama
76f4087227 Print S2 in MRCC 2016-09-15 14:31:34 +02:00
Anthony Scemama
df72e480ca MRCC convergence 2016-09-13 09:37:58 +02:00
Anthony Scemama
3ef5c490ef Merge branch 'develop' 2016-09-11 22:46:16 +02:00
Anthony Scemama
c7d339bb10 PT2 OK 2016-09-11 22:45:40 +02:00
Anthony Scemama
fac640e39c Patched apply_hole for temporary recompilation 2016-09-11 22:42:05 +02:00
Anthony Scemama
0119fd9396 Multi-state 2016-08-05 23:42:54 +02:00
Anthony Scemama
807c7b8ce6 Lambda-free MRCC now works 2016-08-05 17:53:20 +02:00
Anthony Scemama
d89b82045c Added S^2 to MRCC 2016-08-04 15:17:01 +02:00
Anthony Scemama
ff2dcf069e Multiple generators per task 2016-08-03 00:18:53 +02:00
Anthony Scemama
cfaf2e14e0 Added rho in MRCC-nolambda 2016-08-02 14:03:34 +02:00
Anthony Scemama
33f5f44fe5 Refactoring MRCC 2016-08-02 13:45:17 +02:00
Anthony Scemama
c9d6f89aa8 Change in MRCC_utils 2016-07-18 16:22:42 +02:00
Anthony Scemama
d49776cad7 Travis did not compile 2016-07-13 09:06:06 +02:00
Anthony Scemama
0c30dc29d3 Corrected norm in MRCC 2016-07-13 01:10:36 +02:00
Anthony Scemama
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
Yann Garniron
6481083bc3 N_states > 1 2016-07-06 15:43:21 +02:00
Yann Garniron
e319cb7f1d ref-dependent amplitudes 2016-07-06 11:28:52 +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
Yann Garniron
d55b0a0b5e lambda using matrix products 2016-06-16 11:58:59 +02:00
Yann Garniron
5db286b027 experimental lambda 2016-06-14 14:37:46 +02:00
Yann GARNIRON
d296285946 changes in lambda 2016-06-03 16:45:11 +02:00
Yann Garniron
acc8a8bb7e dirty - corrected mrcepa/mrcc final PT2 2016-06-02 12:47:35 +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
Anthony Scemama
08e557dac4 Repaired ZMQ 2016-05-10 23:21:38 +02:00
garniron
6682cfad2d Merge pull request #13 from scemama/master 
merge with scemama
 2016-05-03 13:11:11 +02:00
Anthony Scemama
1354ab86fb Optim MRCC + davidson 2016-05-02 17:06:18 +02:00
Yann Garniron
eddc87531e zmq mrsc2 - bad granularity 2016-04-28 09:55:07 +02:00
Yann Garniron
39f7631abc working mrsc2 2016-04-26 17:27:21 +02:00
Yann Garniron
2774af5bbd experimental - OLD_LAMBDA and NO_MONO_DRESSING 2016-04-08 13:25:55 +02:00
Yann Garniron
f2fef4a6dc added pt2 to mrsc2/mrcepa0 2016-04-07 17:54:13 +02:00
Yann Garniron
4298ab6ab0 bug in lambda_mrcc 2016-04-07 11:13:14 +02:00
Anthony Scemama
3298edad85 Removed normalization of psi_ref in lambda_MRCC 2016-04-07 10:55:21 +02:00
garniron
690dfb5bb6 Merge pull request #12 from scemama/master 
merge with scemama
 2016-04-05 11:23:12 +02:00
Yann Garniron
a843dae541 fixed openmp + support for N_int and N_states > 1 2016-04-04 15:51:32 +02:00
Anthony Scemama
d20c63f0fe Forgot H_apply 2016-04-01 23:46:24 +02:00
Anthony Scemama
27b7c34106 MRCC+PT2 2016-04-01 23:33:58 +02:00
Yann Garniron
48cb3b3ddc different binaries for mrcepa0/mrsc2/mrsc2sub + corrected reversed index in mrcc_utils 2016-04-01 12:00:03 +02:00
Anthony Scemama
dd8647d5aa Introduced provider for psi_ref_coef_normalized 2016-04-01 01:32:23 +02:00
Anthony Scemama
3b2735886e Test in lambda 2016-04-01 00:05:44 +02:00
Anthony Scemama
1ae3e9b5f4 Official Lambda_MRCC 2016-03-31 16:48:23 +02:00
Anthony Scemama
2cd7922b81 changed lambda mrcc 2016-03-31 10:59:46 +02:00
Anthony Scemama
c05bbc8758 Corrected MRCC bug 
Conflicts:
	plugins/MRCC_Utils/mrcc_utils.irp.f
 2016-03-31 10:51:09 +02:00
Yann Garniron
1469822e94 corrected bug in MRCC 2016-03-31 10:40:39 +02:00
Anthony Scemama
a196526f8c Improved MRCC 2016-03-30 21:33:38 +02:00
Yann Garniron
c7de30e580 microlist for MRCC 2016-03-30 17:37:22 +02:00
Anthony Scemama
c504518542 MRCC acceleration 2016-03-29 23:18:26 +02:00
Anthony Scemama
a6911ff85b Fixed compilation 2016-03-29 21:16:40 +02:00
Anthony Scemama
37f091845c Updated lambda MRCC 2016-03-29 14:13:02 +02:00
Anthony Scemama
20a857c446 Distributed PT2 2016-02-19 00:20:28 +01:00
Emmanuel Giner
cc71d6f83d Added OVB_effective_Hamiltonian 2016-02-17 12:22:45 +01:00
Anthony Scemama
ccc061fbeb Introduced MR-CEPA. Not working yet 2016-01-28 14:50:24 +01:00
Anthony Scemama
b72c8a03f6 Improved tests 2016-01-05 01:04:52 +01:00
Yann Garniron
27748e81d5 some cleaning in MRCC_dress 2015-12-02 12:25:50 +01:00
Yann Garniron
280d81deed bug in MRCC_dress 2015-12-02 11:59:01 +01:00
Anthony Scemama
afbdda0dab README 2015-11-25 03:05:49 +01:00
Yann Garniron
806d7be98b added is_connected_to 2015-11-19 21:20:43 +01:00
Yann Garniron
8a67f8e7d9 added create_minilist_find_previous 2015-11-19 20:57:44 +01:00
Yann Garniron
132c74e60b minilist simple pour epstein 2x2 2015-11-19 15:06:56 +01:00
garniron
150b0f3a13 Merge pull request #2 from LCPQ/master 
merge with LCPQ
 2015-11-09 10:49:43 +01:00
Yann Garniron
8f7487dee5 updated H_u_0 to match the method used in H_u_0_mrcc 2015-11-09 10:16:13 +01:00
Anthony Scemama
60a13efccd Shells in README 2015-11-08 21:37:50 +01:00
Anthony Scemama
ca780fa6bd Merge branch 'master' of https://github.com/LCPQ/quantum_package into LCPQ-master 
Conflicts:
	ocaml/.gitignore
	plugins/Perturbation/README.rst
	src/Determinants/README.rst
	src/Ezfio_files/README.rst
 2015-11-07 01:38:20 +01:00
Anthony Scemama
2d3ba8003b Accelerated CIPSI reducing buffers in generate_h_apply 2015-11-07 01:21:54 +01:00
Yann Garniron
a6163512e1 optimized minilist order 2015-11-05 15:05:19 +01:00