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7679af0061
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Improved Hartree-Fock convergence
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2015-03-26 23:57:17 +01:00 |
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056675fdf3
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Fixed executables list in data
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2015-03-26 23:53:33 +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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abff0f0c44
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Fixed static build with gfortran
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2015-03-26 02:16:12 +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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c7765043fe
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Improved setup
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2015-03-26 01:17:37 +01:00 |
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951538a01d
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Merge branch 'master' of github.com:scemama/quantum_package
Conflicts:
scripts/ezfio_interface.py
scripts/install_ocaml.sh
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2015-03-26 01:02:12 +01:00 |
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Anthony Scemama
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ad175da438
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Merge pull request #1 from LCPQ/master
Merge
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2015-03-26 00:56:27 +01:00 |
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cfb1aac932
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Repaired QP
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2015-03-26 00:44:37 +01:00 |
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6b2496d0ed
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Lots of cleaning in scripts and Makefiles
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2015-03-26 00:33:45 +01:00 |
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Manu
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72eb7905bb
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add the possibility to avoid the skip in the generators with the select_max criterion and add a full_ci_no_skip.irp.f that uses it
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2015-03-25 22:41:49 +01:00 |
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Anthony Scemama
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fddd24ed6f
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Update INSTALL.md
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2015-03-25 21:01:48 +01:00 |
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Anthony Scemama
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fed3bdcacf
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Merge pull request #38 from TApplencourt/master
Change in EZFIO.cfg
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2015-03-25 20:51:29 +01:00 |
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Thomas Applencourt
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a92d8fe9b9
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Fix a.out (it was in install_zlib.sh)
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2015-03-25 17:03:28 +01:00 |
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Thomas Applencourt
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00aa5b3cf5
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Remove opam_installer.sh after installing
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2015-03-25 16:28:37 +01:00 |
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Thomas Applencourt
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7332f5c655
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INPORTANT
Add interface : output or interface : input in EZFIO.cfg
Update INSTALL.md
Clean ezfio_interface.py
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2015-03-25 15:27:35 +01:00 |
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Manu
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07f47915e8
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Merge branch 'master' of https://github.com/LCPQ/quantum_package
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2015-03-25 12:10:50 +01:00 |
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Manu
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29143cbe0a
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Fixed bugs of DDCI
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2015-03-25 12:06:50 +01:00 |
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c8258a48bd
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Upgrade irpf90
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2015-03-25 11:42:15 +01:00 |
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Anthony Scemama
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ac80aba300
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Update README.md
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2015-03-25 11:31:42 +01:00 |
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Anthony Scemama
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5e82d807cf
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Merge pull request #35 from scemama/master
Introduce ezfio_interface.py and EZFIO.cfg in Full_CI
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2015-03-25 11:25:00 +01:00 |
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4e852bf9a5
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Fixed EZFIO.cfg
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2015-03-25 10:54:17 +01:00 |
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8748e8e3f4
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FOrgot EZFIO.cfg
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2015-03-25 09:30:46 +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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Anthony Scemama
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5e0d3bc916
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Merge pull request #34 from scemama/master
robot option in setup
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2015-03-24 17:48:33 +01:00 |
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91cc681152
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robot option in setup
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2015-03-24 17:47:22 +01:00 |
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c073338486
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Changed Ocaml Installer
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2015-03-24 17:08:41 +01:00 |
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85d611c1ba
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Compiles with gfortran. Closes #33
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2015-03-24 09:39:13 +01:00 |
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6d1881d8f7
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Merge branch 'master' of github.com:LCPQ/quantum_package
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2015-03-23 17:19:08 +01:00 |
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7015449031
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Beginning work on CASINO interface
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2015-03-23 17:18:48 +01:00 |
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Manu
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c6cc9716fb
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add Ethylen_input_gamess.zip
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2015-03-23 11:20:43 +01:00 |
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2b4c391c1d
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Cleaning of types in mo integrals
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2015-03-22 20:48:37 +01:00 |
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59045f3f73
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Merge branch 'master' of github.com:LCPQ/quantum_package
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2015-03-20 11:35:45 +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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Manu
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3f001ce4cf
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corrected DDCI
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2015-03-20 10:58:24 +01:00 |
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695df46a77
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Accelerated H_core guess O(N4) -> O(N3)
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2015-03-20 09:03:50 +01:00 |
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3205f83db0
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Added SVD test program
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2015-03-20 00:15:58 +01:00 |
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f4fe3c4035
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Added SVD providers and routines
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2015-03-20 00:15:34 +01:00 |
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5c957cf1f2
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Merged eginer-master
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2015-03-19 21:14:52 +01:00 |
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39bf2889ce
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Removed memory bottleneck in CISD SC2
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2015-03-19 14:08:26 +01:00 |
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6c7d94f403
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Modification for new EMSL API (>=0.8.1)
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2015-03-18 15:17:50 +01:00 |
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Manu
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e700670de4
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corrected NEEDED_MODULES in src
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2015-03-18 13:16:53 +01:00 |
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Manu
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31dc7cc641
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add create_excitations.irp.f
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2015-03-18 11:38:55 +01:00 |
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Manu
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f5315414b0
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Merge branch 'master' of https://github.com/LCPQ/quantum_package
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2015-03-18 11:35:39 +01:00 |
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Manu
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6a6c197b9a
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updated NEEDED_MODULES in src repository
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2015-03-18 11:35:16 +01:00 |
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17d7bda91c
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Cleaned output of CISD SC2
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2015-03-17 22:39:11 +01:00 |
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3515cf953b
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Better estimated PT2
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2015-03-16 18:30:38 +01:00 |
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Manu
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a4593d7e17
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DDCI is working from scratch
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2015-03-16 17:33:37 +01:00 |
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Manu
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1291270ee9
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modified minor things in DDCI
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2015-03-16 17:18:52 +01:00 |
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