TApplencourt
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f8d44cc0c5
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Fixing issue
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2016-01-14 17:00:46 +01:00 |
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TApplencourt
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1969a463fe
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Some modif for the interface with qmcpack
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2016-01-14 15:18:31 +01:00 |
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TApplencourt
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d8fa797cf8
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Add basis set in qp
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2016-01-14 15:17:57 +01:00 |
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06cada2d92
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Minor changes in tests
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2016-01-06 20:53:40 +01:00 |
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3aaa879d8a
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Merge branch 'microlist' of https://github.com/garniron/quantum_package into garniron-microlist
Conflicts:
ocaml/qp_edit.ml
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2016-01-05 01:38:35 +01:00 |
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Yann Garniron
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786e2989d1
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init microlist
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2015-12-16 15:05:57 +01:00 |
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53ba951186
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Added canonical orthogonalization and accelerated Tasks
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2015-12-09 18:53:38 +01:00 |
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b39ae633a4
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1.d-4 threshold in orthonormalization
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2015-12-08 15:43:36 +01:00 |
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f51269dd79
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Corrected date in Git.ml
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2015-12-08 14:40:23 +01:00 |
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cdb7f35e48
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tput sgr0 after vim
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2015-12-08 12:21:05 +01:00 |
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88205e0b25
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Added Git.ml generation in ocaml
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2015-12-08 11:39:24 +01:00 |
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cc56ac8d3a
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Task Server
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2015-12-07 22:05:41 +01:00 |
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989b087f59
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Merge lpqsv26:/home/caffarel/quantum_package
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2015-12-04 20:08:25 +01:00 |
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caffarel
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df6ca0ee05
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Downgraded ZeroMQ to 4.0.7
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2015-12-04 20:02:35 +01:00 |
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cdf11866c4
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Created task server in ocaml
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2015-12-03 23:51:10 +01:00 |
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408862dc1b
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Exists -> exist
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2015-12-01 23:16:04 +01:00 |
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7f4634e49b
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Isolated SVD routine
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2015-11-27 10:15:46 +01:00 |
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4855837019
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tput init -> tput sgr0
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2015-11-27 09:37:16 +01:00 |
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281c6aae33
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Added tput after vim
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2015-11-27 09:20:28 +01:00 |
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89a376512a
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Added list of basis sets
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2015-11-25 23:46:09 +01:00 |
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aaa780358e
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Typo
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2015-11-25 10:46:53 +01:00 |
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5fb8b03e67
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Documentation
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2015-11-24 17:31:22 +01:00 |
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e432dc8ea3
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Added possibility to put a basis set in a file
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2015-11-24 17:21:38 +01:00 |
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ccf7f5a741
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Corrected bug with multiple basis sets
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2015-11-22 15:18:51 +01:00 |
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d56c9dcb0f
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Option to add automatically dummy basis functions
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2015-11-17 22:25:26 +01:00 |
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ca780fa6bd
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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
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2015-11-07 01:38:20 +01:00 |
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5470e05913
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Added target_pt2_qmc
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2015-10-19 17:28:08 +02:00 |
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efe8cbe28d
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Sort gitignore in ocaml
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2015-10-17 15:54:29 +02:00 |
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e01ac55470
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Bug in pseudo
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2015-10-17 15:01:15 +02:00 |
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1363b436e3
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Accelerated pseudopotentials
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2015-10-16 14:33:57 +02:00 |
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e28de8a15e
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Merge branch 'master' of https://github.com/garniron/quantum_package into garniron-master
Conflicts:
ocaml/.gitignore
plugins/CAS_SD/README.rst
plugins/Full_CI/README.rst
plugins/MRCC_Utils/README.rst
plugins/Perturbation/README.rst
src/Determinants/README.rst
src/Ezfio_files/README.rst
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2015-10-16 13:55:32 +02:00 |
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Yann Garniron
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bbbc72341a
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minilist primitive/tri par alpha en cours
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2015-10-16 13:06:19 +02:00 |
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dc3cfb9dbd
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English
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2015-10-06 15:33:11 +02:00 |
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6476d432be
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Added EZFIO.cfg for CISD
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2015-09-22 09:47:07 +02:00 |
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2d493fe9c0
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MRCC Manu
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2015-09-08 15:29:05 +02:00 |
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01699dd0c1
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i_H_j_phase_out missing in previous commit
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2015-07-28 18:57:43 +02:00 |
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8671e53615
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Merge branch 'master' of https://github.com/eginer/quantum_package into eginer-master
Conflicts:
plugins/CISD/README.rst
plugins/CISD_SC2_selected/README.rst
plugins/CISD_selected/README.rst
plugins/DDCI_selected/README.rst
plugins/MRCC_CASSD/.gitignore
src/Determinants/davidson.irp.f
src/Determinants/slater_rules.irp.f
src/Ezfio_files/README.rst
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2015-07-28 18:36:50 +02:00 |
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95cf564898
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Lowercase in ocaml
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2015-07-24 11:23:54 +02:00 |
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Manu
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3e3c0567e1
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MRCC is ok with selected excitation operators
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2015-07-20 14:19:11 +02:00 |
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72dbdff2c6
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Add truncate_wf in Determinants
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2015-07-03 14:55:09 +02:00 |
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Thomas Applencourt
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0cf1ccf74e
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Fixe makefile for the ocaml to always update executable list
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2015-07-02 10:08:04 +02:00 |
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Thomas Applencourt
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93eafd009d
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Update the EZFIO.cfg with the new keyword
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2015-06-18 15:04:44 +02:00 |
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Thomas Applencourt
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abbcb3195a
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Change global variable
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2015-06-18 11:11:14 +02:00 |
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96a16cc46e
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Little changes
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2015-06-11 16:25:35 +02:00 |
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0a72c3af4c
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Minor changes
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2015-06-09 11:15:56 +02:00 |
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Thomas Applencourt
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f35b20d7f4
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Fix ocaml #8
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2015-06-08 18:16:28 +02:00 |
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Thomas Applencourt
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e259962e35
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Try to debug
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2015-06-08 15:16:28 +02:00 |
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Thomas Applencourt
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e99034d3f9
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Try to merge...
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2015-06-03 14:03:11 +02:00 |
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Thomas Applencourt
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985592ad89
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Fix ocaml makefile
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2015-06-03 13:23:10 +02:00 |
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Thomas Applencourt
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1ef8ff12fd
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Corrent create_executables_list.sh path
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2015-06-03 12:03:12 +02:00 |
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Thomas Applencourt
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8bf723dcfc
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Mega cleaning.
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2015-06-02 18:17:59 +02:00 |
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Thomas Applencourt
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7396f2985f
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Modify some file
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2015-06-02 15:47:24 +02:00 |
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Thomas Applencourt
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dff2d2f8fa
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Fix for travis (add Read_compilation)
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2015-05-26 16:09:09 +02:00 |
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Thomas Applencourt
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7f6a006881
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Fix issue when needed module is empty and beter rule for ocaml
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2015-05-26 10:13:27 +02:00 |
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Thomas Applencourt
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47b8ca4873
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Ninja work now /tmp/ninja/ninja -v -d explain build_all_binary!
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2015-05-25 18:40:20 +02:00 |
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e50e967018
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Added Davidson in MRCC
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2015-05-21 10:15:13 +02:00 |
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92209e7df9
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-p option for pseudos OK
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2015-05-04 20:23:06 +02:00 |
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8fab38fcc0
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InteRgrals corrected
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2015-05-04 20:19:59 +02:00 |
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Thomas Applencourt
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1a9ced8f25
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Merge with ao_normalized_ordered_....
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2015-05-04 19:05:28 +02:00 |
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Thomas Applencourt
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ae4bc3d71b
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Don't use pseudo by default
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2015-05-02 15:14:50 +02:00 |
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Thomas Applencourt
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cdc9f46428
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Suport pseudo in qp_create
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2015-05-02 14:50:23 +02:00 |
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Thomas Applencourt
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af52b1c4c3
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Fix merge issue
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2015-05-01 10:37:05 +02:00 |
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Thomas Applencourt
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281dd89c25
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Move create script into create folder
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2015-04-30 14:10:41 +02:00 |
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14d59648af
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Changed ao_coef to ao_coef_normalized_ordered
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2015-04-25 01:10:02 +02:00 |
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Thomas Applencourt
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2090015c61
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Merge pull request #10 from TApplencourt/master
Merge with master
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2015-04-21 18:00:32 +02:00 |
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Thomas Applencourt
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bf997c5583
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Add all the mising file...
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2015-04-20 18:42:52 +02:00 |
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Thomas Applencourt
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3b59fca0c7
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Add EZFIO.cfg in determinants
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2015-04-20 15:20:38 +02:00 |
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Thomas Applencourt
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70de4546b8
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Merge pull request #8 from TApplencourt/master
Merge
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2015-04-13 13:44:22 +02:00 |
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Thomas Applencourt
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e740bfa8bc
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Fixing .gitignore
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2015-04-13 13:19:54 +02:00 |
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Thomas Applencourt
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6958490a02
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Merge
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2015-04-10 18:10:03 +02:00 |
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Thomas Applencourt
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1abca0aa68
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Trying to merge
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2015-04-10 18:05:47 +02:00 |
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9b2324ae51
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Solved problem with lowercases
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2015-04-07 10:17:38 +02:00 |
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Thomas Applencourt
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e5c2d5ee65
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add michel routine
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2015-04-03 13:34:27 +02:00 |
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Thomas Applencourt
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11c0013992
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Autobuild qp_edit.ml
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2015-04-02 14:46:24 +02:00 |
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Thomas Applencourt
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88db8c9ae6
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Add new type Disk_access (Read Write None)
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2015-04-01 14:14:01 +02:00 |
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Thomas Applencourt
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2c0480fcd8
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Ocaml generator need l_ezfio_name and not l_provider
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2015-03-31 11:14:45 +02:00 |
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Thomas Applencourt
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951a4e35e0
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CISD (SC)^2 into CISD (SC)^2 SELECTED cause is the name of the module
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2015-03-31 09:33:16 +02:00 |
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Thomas Applencourt
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e9665c276c
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Add cisd_sc2_selected to qp_edit
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2015-03-30 17:56:17 +02:00 |
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Thomas Applencourt
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ed0aaefbea
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Merge pull request #3 from LCPQ/master
Merge
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2015-03-30 12:13:02 +02:00 |
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Thomas Applencourt
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53f473cfae
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Add EZFIO.cfg to Hartree_fock
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2015-03-30 11:17:09 +02:00 |
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Thomas Applencourt
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1cb8a7bdd9
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Remove
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2015-03-30 10:48:52 +02:00 |
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Thomas Applencourt
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94b0209b01
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I guess with Input_full_ci is beter...
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2015-03-30 10:38:13 +02:00 |
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Thomas Applencourt
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fe93782666
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ei_handler write Input_full_ci.ml
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2015-03-27 16:12:47 +01:00 |
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ad3a1792a5
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Corrected SegFault with ifort
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2015-03-26 23:38:40 +01:00 |
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Thomas Applencourt
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94e06e2a5b
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Ocaml default on multiple files
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2015-03-26 18:24:40 +01:00 |
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ded78166db
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Corrected ocaml makefile
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2015-03-26 02:03:01 +01:00 |
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a500848a8b
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Improved Ocaml makefile
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2015-03-26 01:35:50 +01:00 |
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a6367d4b57
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Introduce ezfio_interface.py and EZFIO.cfg in Full_CI
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2015-03-24 19:52:01 +01:00 |
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a094629601
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Added Huckel guess and fixed compatibility with new EMSL
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2015-03-20 11:34:24 +01:00 |
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b358afb610
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Changed bitmask_reference to bitmask_cas
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2015-03-02 12:06:31 +01:00 |
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e37bc2c15f
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Added -c option in qp_edit to only check input.
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2015-02-23 14:26:12 +01:00 |
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b7beac4557
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Added var_pt2_ratio program to stop at a constant ratio variational/(variational+PT2)
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2015-02-23 12:37:43 +01:00 |
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3530cb67d1
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Bug when saving excited states solevd
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2015-02-12 16:36:41 +01:00 |
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1307a21dae
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Bug in EMSL interface corrected
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2015-01-23 16:53:06 +01:00 |
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42dacb1405
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Removed input_cis.ml
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2015-01-19 16:41:21 +01:00 |
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f6a5e40b6e
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Added /home/scemama/quantum_package/scripts/make_binary.sh
make[1]: Entering directory `/home/scemama/quantum_package/src'
cd AOs ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[2]: Entering directory `/home/scemama/quantum_package/src/AOs'
make[3]: Entering directory `/home/scemama/quantum_package/src/AOs'
make[3]: Leaving directory `/home/scemama/quantum_package/src/AOs'
make[2]: Leaving directory `/home/scemama/quantum_package/src/AOs'
cd BiInts ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[2]: Entering directory `/home/scemama/quantum_package/src/BiInts'
make[3]: Entering directory `/home/scemama/quantum_package/src/BiInts'
make[3]: Leaving directory `/home/scemama/quantum_package/src/BiInts'
make[2]: Leaving directory `/home/scemama/quantum_package/src/BiInts'
cd Bitmask ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[2]: Entering directory `/home/scemama/quantum_package/src/Bitmask'
make[3]: Entering directory `/home/scemama/quantum_package/src/Bitmask'
make[3]: Leaving directory `/home/scemama/quantum_package/src/Bitmask'
make[2]: Leaving directory `/home/scemama/quantum_package/src/Bitmask'
cd Dets ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[2]: Entering directory `/home/scemama/quantum_package/src/Dets'
make[3]: Entering directory `/home/scemama/quantum_package/src/Dets'
make[3]: Leaving directory `/home/scemama/quantum_package/src/Dets'
make[2]: Leaving directory `/home/scemama/quantum_package/src/Dets'
cd Electrons ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[2]: Entering directory `/home/scemama/quantum_package/src/Electrons'
make[3]: Entering directory `/home/scemama/quantum_package/src/Electrons'
make[3]: Leaving directory `/home/scemama/quantum_package/src/Electrons'
make[2]: Leaving directory `/home/scemama/quantum_package/src/Electrons'
cd Ezfio_files ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[2]: Entering directory `/home/scemama/quantum_package/src/Ezfio_files'
make[3]: Entering directory `/home/scemama/quantum_package/src/Ezfio_files'
make[3]: Leaving directory `/home/scemama/quantum_package/src/Ezfio_files'
make[2]: Leaving directory `/home/scemama/quantum_package/src/Ezfio_files'
cd Full_CI ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[2]: Entering directory `/home/scemama/quantum_package/src/Full_CI'
make[3]: Entering directory `/home/scemama/quantum_package/src/Full_CI'
make[3]: Leaving directory `/home/scemama/quantum_package/src/Full_CI'
make[2]: Leaving directory `/home/scemama/quantum_package/src/Full_CI'
cd Generators_full ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[2]: Entering directory `/home/scemama/quantum_package/src/Generators_full'
make[3]: Entering directory `/home/scemama/quantum_package/src/Generators_full'
make[3]: Leaving directory `/home/scemama/quantum_package/src/Generators_full'
make[2]: Leaving directory `/home/scemama/quantum_package/src/Generators_full'
cd Hartree_Fock ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[2]: Entering directory `/home/scemama/quantum_package/src/Hartree_Fock'
make[3]: Entering directory `/home/scemama/quantum_package/src/Hartree_Fock'
make[3]: Leaving directory `/home/scemama/quantum_package/src/Hartree_Fock'
make[2]: Leaving directory `/home/scemama/quantum_package/src/Hartree_Fock'
cd MOGuess ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[2]: Entering directory `/home/scemama/quantum_package/src/MOGuess'
make[3]: Entering directory `/home/scemama/quantum_package/src/MOGuess'
make[3]: Leaving directory `/home/scemama/quantum_package/src/MOGuess'
make[2]: Leaving directory `/home/scemama/quantum_package/src/MOGuess'
cd MonoInts ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[2]: Entering directory `/home/scemama/quantum_package/src/MonoInts'
make[3]: Entering directory `/home/scemama/quantum_package/src/MonoInts'
make[3]: Leaving directory `/home/scemama/quantum_package/src/MonoInts'
make[2]: Leaving directory `/home/scemama/quantum_package/src/MonoInts'
cd MOs ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[2]: Entering directory `/home/scemama/quantum_package/src/MOs'
make[3]: Entering directory `/home/scemama/quantum_package/src/MOs'
make[3]: Leaving directory `/home/scemama/quantum_package/src/MOs'
make[2]: Leaving directory `/home/scemama/quantum_package/src/MOs'
cd Nuclei ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[2]: Entering directory `/home/scemama/quantum_package/src/Nuclei'
make[3]: Entering directory `/home/scemama/quantum_package/src/Nuclei'
make[3]: Leaving directory `/home/scemama/quantum_package/src/Nuclei'
make[2]: Leaving directory `/home/scemama/quantum_package/src/Nuclei'
cd Output ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[2]: Entering directory `/home/scemama/quantum_package/src/Output'
make[3]: Entering directory `/home/scemama/quantum_package/src/Output'
make[3]: Leaving directory `/home/scemama/quantum_package/src/Output'
make[2]: Leaving directory `/home/scemama/quantum_package/src/Output'
cd Selectors_full ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[2]: Entering directory `/home/scemama/quantum_package/src/Selectors_full'
make[3]: Entering directory `/home/scemama/quantum_package/src/Selectors_full'
make[3]: Leaving directory `/home/scemama/quantum_package/src/Selectors_full'
make[2]: Leaving directory `/home/scemama/quantum_package/src/Selectors_full'
cd Utils ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[2]: Entering directory `/home/scemama/quantum_package/src/Utils'
make[3]: Entering directory `/home/scemama/quantum_package/src/Utils'
make[3]: Leaving directory `/home/scemama/quantum_package/src/Utils'
make[2]: Leaving directory `/home/scemama/quantum_package/src/Utils'
cd Molden ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[2]: Entering directory `/home/scemama/quantum_package/src/Molden'
make[3]: Entering directory `/home/scemama/quantum_package/src/Molden'
make[3]: Leaving directory `/home/scemama/quantum_package/src/Molden'
make[2]: Leaving directory `/home/scemama/quantum_package/src/Molden'
make[1]: Leaving directory `/home/scemama/quantum_package/src'
make[1]: Entering directory `/home/scemama/quantum_package/ocaml'
rm -f -- test_atom
ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt test_atom.byte -use-ocamlfind
# No parallelism done
ln -s test_atom.byte test_atom
rm -f -- test_basis
ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt test_basis.byte -use-ocamlfind
# No parallelism done
ln -s test_basis.byte test_basis
rm -f -- test_bitlist
ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt test_bitlist.byte -use-ocamlfind
# No parallelism done
ln -s test_bitlist.byte test_bitlist
rm -f -- test_determinants
ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt test_determinants.byte -use-ocamlfind
# No parallelism done
ln -s test_determinants.byte test_determinants
rm -f -- test_elements
ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt test_elements.byte -use-ocamlfind
# No parallelism done
ln -s test_elements.byte test_elements
rm -f -- test_excitation
ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt test_excitation.byte -use-ocamlfind
# No parallelism done
ln -s test_excitation.byte test_excitation
rm -f -- test_gto
ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt test_gto.byte -use-ocamlfind
# No parallelism done
ln -s test_gto.byte test_gto
rm -f -- test_input
ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt test_input.byte -use-ocamlfind
# No parallelism done
ln -s test_input.byte test_input
rm -f -- test_mo_label
ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt test_mo_label.byte -use-ocamlfind
# No parallelism done
ln -s test_mo_label.byte test_mo_label
rm -f -- test_molecule
ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt test_molecule.byte -use-ocamlfind
# No parallelism done
ln -s test_molecule.byte test_molecule
rm -f -- test_point3d
ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt test_point3d.byte -use-ocamlfind
# No parallelism done
ln -s test_point3d.byte test_point3d
make -C /home/scemama/quantum_package/data executables
make[2]: Entering directory `/home/scemama/quantum_package/data'
cd /home/scemama/quantum_package/src ; make executables
make[3]: Entering directory `/home/scemama/quantum_package/src'
cd AOs ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[4]: Entering directory `/home/scemama/quantum_package/src/AOs'
make[5]: Entering directory `/home/scemama/quantum_package/src/AOs'
make[5]: Leaving directory `/home/scemama/quantum_package/src/AOs'
make[4]: Leaving directory `/home/scemama/quantum_package/src/AOs'
cd BiInts ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[4]: Entering directory `/home/scemama/quantum_package/src/BiInts'
make[5]: Entering directory `/home/scemama/quantum_package/src/BiInts'
make[5]: Leaving directory `/home/scemama/quantum_package/src/BiInts'
make[4]: Leaving directory `/home/scemama/quantum_package/src/BiInts'
cd Bitmask ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[4]: Entering directory `/home/scemama/quantum_package/src/Bitmask'
make[5]: Entering directory `/home/scemama/quantum_package/src/Bitmask'
make[5]: Leaving directory `/home/scemama/quantum_package/src/Bitmask'
make[4]: Leaving directory `/home/scemama/quantum_package/src/Bitmask'
cd Dets ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[4]: Entering directory `/home/scemama/quantum_package/src/Dets'
make[5]: Entering directory `/home/scemama/quantum_package/src/Dets'
make[5]: Leaving directory `/home/scemama/quantum_package/src/Dets'
make[4]: Leaving directory `/home/scemama/quantum_package/src/Dets'
cd Electrons ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[4]: Entering directory `/home/scemama/quantum_package/src/Electrons'
make[5]: Entering directory `/home/scemama/quantum_package/src/Electrons'
make[5]: Leaving directory `/home/scemama/quantum_package/src/Electrons'
make[4]: Leaving directory `/home/scemama/quantum_package/src/Electrons'
cd Ezfio_files ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[4]: Entering directory `/home/scemama/quantum_package/src/Ezfio_files'
make[5]: Entering directory `/home/scemama/quantum_package/src/Ezfio_files'
make[5]: Leaving directory `/home/scemama/quantum_package/src/Ezfio_files'
make[4]: Leaving directory `/home/scemama/quantum_package/src/Ezfio_files'
cd Full_CI ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[4]: Entering directory `/home/scemama/quantum_package/src/Full_CI'
make[5]: Entering directory `/home/scemama/quantum_package/src/Full_CI'
make[5]: Leaving directory `/home/scemama/quantum_package/src/Full_CI'
make[4]: Leaving directory `/home/scemama/quantum_package/src/Full_CI'
cd Generators_full ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[4]: Entering directory `/home/scemama/quantum_package/src/Generators_full'
make[5]: Entering directory `/home/scemama/quantum_package/src/Generators_full'
make[5]: Leaving directory `/home/scemama/quantum_package/src/Generators_full'
make[4]: Leaving directory `/home/scemama/quantum_package/src/Generators_full'
cd Hartree_Fock ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[4]: Entering directory `/home/scemama/quantum_package/src/Hartree_Fock'
make[5]: Entering directory `/home/scemama/quantum_package/src/Hartree_Fock'
make[5]: Leaving directory `/home/scemama/quantum_package/src/Hartree_Fock'
make[4]: Leaving directory `/home/scemama/quantum_package/src/Hartree_Fock'
cd MOGuess ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[4]: Entering directory `/home/scemama/quantum_package/src/MOGuess'
make[5]: Entering directory `/home/scemama/quantum_package/src/MOGuess'
make[5]: Leaving directory `/home/scemama/quantum_package/src/MOGuess'
make[4]: Leaving directory `/home/scemama/quantum_package/src/MOGuess'
cd MonoInts ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[4]: Entering directory `/home/scemama/quantum_package/src/MonoInts'
make[5]: Entering directory `/home/scemama/quantum_package/src/MonoInts'
make[5]: Leaving directory `/home/scemama/quantum_package/src/MonoInts'
make[4]: Leaving directory `/home/scemama/quantum_package/src/MonoInts'
cd MOs ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[4]: Entering directory `/home/scemama/quantum_package/src/MOs'
make[5]: Entering directory `/home/scemama/quantum_package/src/MOs'
make[5]: Leaving directory `/home/scemama/quantum_package/src/MOs'
make[4]: Leaving directory `/home/scemama/quantum_package/src/MOs'
cd Nuclei ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[4]: Entering directory `/home/scemama/quantum_package/src/Nuclei'
make[5]: Entering directory `/home/scemama/quantum_package/src/Nuclei'
make[5]: Leaving directory `/home/scemama/quantum_package/src/Nuclei'
make[4]: Leaving directory `/home/scemama/quantum_package/src/Nuclei'
cd Output ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[4]: Entering directory `/home/scemama/quantum_package/src/Output'
make[5]: Entering directory `/home/scemama/quantum_package/src/Output'
make[5]: Leaving directory `/home/scemama/quantum_package/src/Output'
make[4]: Leaving directory `/home/scemama/quantum_package/src/Output'
cd Selectors_full ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[4]: Entering directory `/home/scemama/quantum_package/src/Selectors_full'
make[5]: Entering directory `/home/scemama/quantum_package/src/Selectors_full'
make[5]: Leaving directory `/home/scemama/quantum_package/src/Selectors_full'
make[4]: Leaving directory `/home/scemama/quantum_package/src/Selectors_full'
cd Utils ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[4]: Entering directory `/home/scemama/quantum_package/src/Utils'
make[5]: Entering directory `/home/scemama/quantum_package/src/Utils'
make[5]: Leaving directory `/home/scemama/quantum_package/src/Utils'
make[4]: Leaving directory `/home/scemama/quantum_package/src/Utils'
cd Molden ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[4]: Entering directory `/home/scemama/quantum_package/src/Molden'
make[5]: Entering directory `/home/scemama/quantum_package/src/Molden'
make[5]: Leaving directory `/home/scemama/quantum_package/src/Molden'
make[4]: Leaving directory `/home/scemama/quantum_package/src/Molden'
rm -f executables ; \
for EXE in $(find /home/scemama/quantum_package/src -perm /u+x -type f | grep -e "/home/scemama/quantum_package/src/[^/]*/[^/]*$" |sort ) ; \
do printf "%-30s %s\n" $(basename $EXE) $EXE | sed "s|/home/scemama/quantum_package|\$QPACKAGE_ROOT|g" >> executables ;\
done
make[3]: Leaving directory `/home/scemama/quantum_package/src'
mv /home/scemama/quantum_package/src/executables .
make[2]: Leaving directory `/home/scemama/quantum_package/data'
rm -f -- qp_basis_clean
ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt qp_basis_clean.native -use-ocamlfind
# No parallelism done
ln -s qp_basis_clean.native qp_basis_clean
rm -f -- qp_create_ezfio_from_xyz
ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt qp_create_ezfio_from_xyz.native -use-ocamlfind
# No parallelism done
ln -s qp_create_ezfio_from_xyz.native qp_create_ezfio_from_xyz
rm -f -- qp_edit
ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt qp_edit.native -use-ocamlfind
# No parallelism done
ln -s qp_edit.native qp_edit
rm -f -- qp_print
ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt qp_print.native -use-ocamlfind
# No parallelism done
ln -s qp_print.native qp_print
rm -f -- qp_run
ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt qp_run.native -use-ocamlfind
# No parallelism done
ln -s qp_run.native qp_run
rm -f -- qp_set_ddci
ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt qp_set_ddci.native -use-ocamlfind
# No parallelism done
ln -s qp_set_ddci.native qp_set_ddci
rm -f -- qp_set_mo_class
ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt qp_set_mo_class.native -use-ocamlfind
# No parallelism done
ln -s qp_set_mo_class.native qp_set_mo_class
make[1]: Leaving directory `/home/scemama/quantum_package/ocaml'
Creating root of static directory
Copying binary files
/home/scemama/quantum_package
Copying dynamic libraries
Copying EMSL_Basis directory
Copying scripts directory
Creating quantum_package.rc
Creating the archive
Done : /home/scemama/quantum_package/quantum_package_static.tar.gz
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2015-01-16 00:48:09 +01:00 |
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9676f62674
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A lot of cleaning. Removed CIS_dressed.
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2015-01-15 14:00:00 +01:00 |
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1f9a128793
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Added EMSL_local in qp_create..
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2015-01-12 16:59:07 +01:00 |
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8e219949b5
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Documentation in qp_create_ezfio_from_xyz.ml
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2015-01-11 15:31:26 +01:00 |
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555fba503e
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Repaired qp_run
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2015-01-10 00:28:44 +01:00 |
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