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mirror of https://github.com/LCPQ/quantum_package synced 2024-12-23 12:56:14 +01:00
Commit Graph

1640 Commits

Author SHA1 Message Date
18ff53e063 Improved diagonalization 2016-09-23 14:23:03 +02:00
9c50e4de2e Optimized ninja 2016-09-23 10:01:26 +02:00
0112cf20f3 automatic make -C ocaml 2016-09-23 09:38:20 +02:00
605e8743f9 Added missing file 2016-09-22 22:16:14 +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
2d8b3f75f3 Bug 2016-09-22 12:45:27 +02:00
a305140125 Merge branch 'LCPQ-master' 2016-09-22 12:29:26 +02:00
69a60559eb Bug with gfortran 2016-09-22 12:28:12 +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
d171e34a38 Save Mono integrals to disk 2016-09-22 11:28:27 +02:00
98059e87f5 Extracting davidson from slater rules 2016-09-20 17:29:02 +02:00
c99b0cb299 Missing empty lines at end of basis sets 2016-09-20 09:49:20 +02:00
7c2ed4214e Corrected S2 for MRCC 2016-09-18 00:33:19 +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
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
df72e480ca MRCC convergence 2016-09-13 09:37:58 +02:00
3ef5c490ef Merge branch 'develop' 2016-09-11 22:46:16 +02:00
c7d339bb10 PT2 OK 2016-09-11 22:45:40 +02:00
fac640e39c Patched apply_hole for temporary recompilation 2016-09-11 22:42:05 +02:00
2094dbaef4 block config/ifort.cfg 2016-09-09 19:41:17 +02:00
e777381985 config/ifort.cfg 2016-09-09 19:39:28 +02:00
15157fa0c9 Merge branch 'develop' of github.com:scemama/quantum_package into develop 2016-09-09 19:38:45 +02:00
Anthony Scemama
5610a2f2c2 Merge pull request #37 from garniron/fci_integral
Fci integral
2016-09-09 19:38:31 +02:00
5e7d914f4d Added -q to qp_set_frozen_core 2016-09-09 19:31:30 +02:00
c510c04581 Bug in verification of Zmatrix corrected 2016-09-09 00:03:04 +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
Yann Garniron
e78f316936 changed phasemask representation 2016-09-08 17:34:56 +02:00
Yann Garniron
90b84581b0 enforced electron pair ban 2016-09-08 15:22:09 +02:00
Yann Garniron
741b5deaba removed debug checks 2016-09-08 12:27:37 +02:00
Yann Garniron
2b35d4b863 working debug version 2016-09-08 10:12:28 +02:00
Yann Garniron
418c096af7 Full_CI was missing from Full_CI_ZMQ children modules 2016-09-06 09:19:54 +02:00
Yann Garniron
497a6a0f29 removed prints 2016-09-05 17:18:01 +02:00
Yann Garniron
18084047e4 compiles - does not work 2016-09-05 17:16:09 +02:00
Yann Garniron
db3c8bb87b init - not working 2016-09-01 14:43:13 +02:00
732fa657f0 pseudo 2016-08-05 23:51:24 +02:00
0119fd9396 Multi-state 2016-08-05 23:42:54 +02:00
807c7b8ce6 Lambda-free MRCC now works 2016-08-05 17:53:20 +02:00
d89b82045c Added S^2 to MRCC 2016-08-04 15:17:01 +02:00
8b530a6db6 Added PT2 to FCI ZMQ 2016-08-04 15:15:14 +02:00