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1185d70be7
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Removed all ipc between Fortran and OCaml
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2016-10-18 23:45:44 +02:00 |
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2f1c7c5ce9
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Small changes in MRCC
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2016-10-18 23:07:03 +02:00 |
|
Yann Garniron
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1f4cd4c318
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optimized calculation of inactive amplitudes
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2016-10-17 14:40:09 +02:00 |
|
Yann Garniron
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b780a6540a
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bugs in mrcepa0_general and mrcc_utils
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2016-10-14 12:40:29 +02:00 |
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|
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fa3ffdd696
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Comments in SVD of MRCC
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2016-10-11 22:46:12 +02:00 |
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|
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c24c13a876
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Fixed openmp private/public bug in MRCC
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2016-10-10 14:48:49 +02:00 |
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fc90d61d5e
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Fixed H_u_0_nstates N_st /= N_states_diag
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2016-10-07 19:51:08 +02:00 |
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8c8a571399
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Corrected bug in pseudo
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2016-10-06 17:39:15 +02:00 |
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2a53df423f
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Added qp_create_guess
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2016-10-06 00:36:05 +02:00 |
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35509fb65f
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Added S2 davidson to MRCC
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2016-09-30 22:29:22 +02:00 |
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bca504aebd
|
Minor changes
|
2016-09-28 00:20:26 +02:00 |
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669e5cbd6f
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Put fast davidson in mrcc
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2016-09-27 10:10:39 +02:00 |
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18ff53e063
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Improved diagonalization
|
2016-09-23 14:23:03 +02:00 |
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9c50e4de2e
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Optimized ninja
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2016-09-23 10:01:26 +02:00 |
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1746a14717
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Compiles with gfortran
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2016-09-22 21:52:25 +02:00 |
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81bd99493b
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Merge branch 'master' of github.com:scemama/quantum_package
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2016-09-22 12:19:56 +02:00 |
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8a87b924f9
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Merge branch 'LCPQ-master'
Conflicts:
src/Integrals_Monoelec/pot_mo_ints.irp.f
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2016-09-22 12:19:43 +02:00 |
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|
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dd60cda0ee
|
--amend
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2016-09-22 12:15:20 +02:00 |
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7c2ed4214e
|
Corrected S2 for MRCC
|
2016-09-18 00:33:19 +02:00 |
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cc947afc89
|
Corrected PT2 for MRCC
|
2016-09-17 23:33:06 +02:00 |
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bd9d322068
|
Accelerated Davidson in MRCC
|
2016-09-17 01:54:44 +02:00 |
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342927be90
|
Rewrote s2
|
2016-09-17 00:13:04 +02:00 |
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|
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77b5e99687
|
Corrected memory access in MRCC
|
2016-09-15 22:01:46 +02:00 |
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|
|
9ddb60fd2e
|
Removed diagonalize_s2
|
2016-09-15 16:11:34 +02:00 |
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|
|
76f4087227
|
Print S2 in MRCC
|
2016-09-15 14:31:34 +02:00 |
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|
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df72e480ca
|
MRCC convergence
|
2016-09-13 09:37:58 +02:00 |
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|
|
3ef5c490ef
|
Merge branch 'develop'
|
2016-09-11 22:46:16 +02:00 |
|
|
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c7d339bb10
|
PT2 OK
|
2016-09-11 22:45:40 +02:00 |
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|
|
fac640e39c
|
Patched apply_hole for temporary recompilation
|
2016-09-11 22:42:05 +02:00 |
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|
|
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 |
|
|
|
ff2dcf069e
|
Multiple generators per task
|
2016-08-03 00:18:53 +02:00 |
|
|
|
cfaf2e14e0
|
Added rho in MRCC-nolambda
|
2016-08-02 14:03:34 +02:00 |
|
|
|
33f5f44fe5
|
Refactoring MRCC
|
2016-08-02 13:45:17 +02:00 |
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|
|
c9d6f89aa8
|
Change in MRCC_utils
|
2016-07-18 16:22:42 +02:00 |
|
|
|
d49776cad7
|
Travis did not compile
|
2016-07-13 09:06:06 +02:00 |
|
|
|
0c30dc29d3
|
Corrected norm in MRCC
|
2016-07-13 01:10:36 +02:00 |
|
|
|
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 |
|
