TApplencourt
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25b360a409
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Update documetation...
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2016-11-01 17:07:55 -05:00 |
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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 |
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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 |
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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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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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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
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Minor changes
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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
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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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dd60cda0ee
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--amend
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2016-09-22 12:15:20 +02:00 |
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7c2ed4214e
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Corrected S2 for MRCC
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2016-09-18 00:33:19 +02:00 |
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cc947afc89
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Corrected PT2 for MRCC
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2016-09-17 23:33:06 +02:00 |
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bd9d322068
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Accelerated Davidson in MRCC
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2016-09-17 01:54:44 +02:00 |
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342927be90
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Rewrote s2
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2016-09-17 00:13:04 +02:00 |
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77b5e99687
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Corrected memory access in MRCC
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2016-09-15 22:01:46 +02:00 |
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9ddb60fd2e
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Removed diagonalize_s2
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2016-09-15 16:11:34 +02:00 |
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76f4087227
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Print S2 in MRCC
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2016-09-15 14:31:34 +02:00 |
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df72e480ca
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MRCC convergence
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2016-09-13 09:37:58 +02:00 |
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3ef5c490ef
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Merge branch 'develop'
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2016-09-11 22:46:16 +02:00 |
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c7d339bb10
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PT2 OK
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2016-09-11 22:45:40 +02:00 |
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fac640e39c
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Patched apply_hole for temporary recompilation
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2016-09-11 22:42:05 +02:00 |
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0119fd9396
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Multi-state
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2016-08-05 23:42:54 +02:00 |
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807c7b8ce6
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Lambda-free MRCC now works
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2016-08-05 17:53:20 +02:00 |
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d89b82045c
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Added S^2 to MRCC
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2016-08-04 15:17:01 +02:00 |
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ff2dcf069e
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Multiple generators per task
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2016-08-03 00:18:53 +02:00 |
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cfaf2e14e0
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Added rho in MRCC-nolambda
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2016-08-02 14:03:34 +02:00 |
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33f5f44fe5
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Refactoring MRCC
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2016-08-02 13:45:17 +02:00 |
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c9d6f89aa8
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Change in MRCC_utils
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2016-07-18 16:22:42 +02:00 |
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d49776cad7
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Travis did not compile
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2016-07-13 09:06:06 +02:00 |
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0c30dc29d3
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Corrected norm in MRCC
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2016-07-13 01:10:36 +02:00 |
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dd441417e8
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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
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2016-07-07 13:30:58 +02:00 |
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Yann Garniron
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ee257c3d6f
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merge with LCPQ
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2016-07-06 16:15:47 +02:00 |
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Yann Garniron
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6481083bc3
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N_states > 1
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2016-07-06 15:43:21 +02:00 |
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Yann Garniron
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e319cb7f1d
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ref-dependent amplitudes
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2016-07-06 11:28:52 +02:00 |
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Yann Garniron
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df83a33cac
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renormalize x_new
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2016-06-20 15:02:47 +02:00 |
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Yann Garniron
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c7f96406b3
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bug in dIj - unsorted index
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2016-06-20 14:09:40 +02:00 |
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Yann Garniron
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0e18a2790b
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parallel AtA*X
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2016-06-20 10:52:54 +02:00 |
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Yann Garniron
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d55b0a0b5e
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lambda using matrix products
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2016-06-16 11:58:59 +02:00 |
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Yann Garniron
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5db286b027
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experimental lambda
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2016-06-14 14:37:46 +02:00 |
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Yann GARNIRON
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d296285946
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changes in lambda
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2016-06-03 16:45:11 +02:00 |
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Yann Garniron
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acc8a8bb7e
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dirty - corrected mrcepa/mrcc final PT2
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2016-06-02 12:47:35 +02:00 |
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