Thomas Applencourt
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580d2a26df
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Merge branch 'master' of github.com:TApplencourt/quantum_package
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2015-03-30 11:59:36 +02:00 |
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Thomas Applencourt
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ed0aaefbea
|
Merge pull request #3 from LCPQ/master
Merge
|
2015-03-30 12:13:02 +02:00 |
|
Thomas Applencourt
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757b785f30
|
Fix unit_test
|
2015-03-30 11:47:56 +02:00 |
|
Thomas Applencourt
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53f473cfae
|
Add EZFIO.cfg to Hartree_fock
|
2015-03-30 11:17:09 +02:00 |
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be8818538a
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Completed SVD ezfio for QMC=Chem
|
2015-03-28 00:15:09 +01:00 |
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Thomas Applencourt
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b281ab1248
|
Input need a default, not output !
|
2015-03-27 16:56:35 +01:00 |
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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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3284b9d645
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Added spindeterminants EZFIO routines
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2015-03-27 13:38:44 +01:00 |
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7679af0061
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Improved Hartree-Fock convergence
|
2015-03-26 23:57:17 +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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9d27774df1
|
Cleaning of ezfio_generate_provider.py
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2015-03-26 20:26:20 +01:00 |
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a500848a8b
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Improved Ocaml makefile
|
2015-03-26 01:35:50 +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
|
2015-03-26 01:02:12 +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
|
2015-03-26 00:33:45 +01:00 |
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Manu
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72eb7905bb
|
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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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
|
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
|
Fixed bugs of DDCI
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2015-03-25 12:06:50 +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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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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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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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
|
2015-03-20 11:34:24 +01:00 |
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Manu
|
3f001ce4cf
|
corrected DDCI
|
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
|
2015-03-20 00:15:34 +01:00 |
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5c957cf1f2
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Merged eginer-master
|
2015-03-19 21:14:52 +01:00 |
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39bf2889ce
|
Removed memory bottleneck in CISD SC2
|
2015-03-19 14:08:26 +01:00 |
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Manu
|
e700670de4
|
corrected NEEDED_MODULES in src
|
2015-03-18 13:16:53 +01:00 |
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Manu
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31dc7cc641
|
add create_excitations.irp.f
|
2015-03-18 11:38:55 +01:00 |
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Manu
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f5315414b0
|
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
|
updated NEEDED_MODULES in src repository
|
2015-03-18 11:35:16 +01:00 |
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17d7bda91c
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Cleaned output of CISD SC2
|
2015-03-17 22:39:11 +01:00 |
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3515cf953b
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Better estimated PT2
|
2015-03-16 18:30:38 +01:00 |
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Manu
|
a4593d7e17
|
DDCI is working from scratch
|
2015-03-16 17:33:37 +01:00 |
|
Manu
|
1291270ee9
|
modified minor things in DDCI
|
2015-03-16 17:18:52 +01:00 |
|
Manu
|
0ac8bc5b0b
|
add inact bitmask/virtual bitmasks and 2h-2p filter
|
2015-03-16 14:39:31 +01:00 |
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487ec77613
|
Added CAS_SD and generators_CAS
|
2015-03-02 13:58:00 +01:00 |
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b358afb610
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Changed bitmask_reference to bitmask_cas
|
2015-03-02 12:06:31 +01:00 |
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c6886056b3
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Bitmasks documentation
|
2015-03-02 10:38:06 +01:00 |
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7a71170f5f
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Bitmasks documentation
|
2015-03-02 10:32:04 +01:00 |
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fa725b305e
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Bug when N_int > 4 corrected
|
2015-02-23 19:24:21 +01:00 |
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b7beac4557
|
Added var_pt2_ratio program to stop at a constant ratio variational/(variational+PT2)
|
2015-02-23 12:37:43 +01:00 |
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3530cb67d1
|
Bug when saving excited states solevd
|
2015-02-12 16:36:41 +01:00 |
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8ad5ab45fc
|
Bug in irpf90 installation
|
2015-01-19 16:37:29 +01:00 |
|
Anthony Scemama
|
aec0bc01e7
|
Update README.rst
|
2015-01-19 11:13:28 +01:00 |
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f735a6f7c4
|
Added interface for NECI
|
2015-01-19 10:41:58 +01:00 |
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b16f2a7e48
|
Minor changes
|
2015-01-19 10:38:07 +01:00 |
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9676f62674
|
A lot of cleaning. Removed CIS_dressed.
|
2015-01-15 14:00:00 +01:00 |
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17ee86908f
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make -j NPROC
|
2015-01-11 21:40:04 +01:00 |
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32ce5e46d0
|
make compiles everything
|
2015-01-11 20:28:33 +01:00 |
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d6e172ca4a
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Repaired SCF
|
2015-01-11 16:01:46 +01:00 |
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292261dc2a
|
Added INSTALL.md
|
2015-01-09 23:52:44 +01:00 |
|
Manu
|
134cefd8cc
|
Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/Dets/determinants.irp.f
src/NEEDED_MODULES
|
2015-01-09 17:12:42 +01:00 |
|
Manu
|
04206f8d31
|
mend
|
2015-01-09 17:11:31 +01:00 |
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Manu
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28a733ef8d
|
add primitive basis and correct NEEDED_MODULES
|
2015-01-09 16:58:24 +01:00 |
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dc590f5bb5
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Compiles again
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2015-01-08 20:35:29 +01:00 |
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0d5de32c29
|
Merge branch 'master' of github.com:LCPQ/quantum_package
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2015-01-08 20:15:32 +01:00 |
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Manu
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c759078572
|
add ao_overlap.irp.f and NEEDED_MODULES for Molden
|
2015-01-08 16:22:19 +01:00 |
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e93477c205
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Better qp_edit.ml for errors in determinants
|
2015-01-08 00:19:51 +01:00 |
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Manu
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7f6e33b9be
|
Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/AOs/aos.irp.f
src/Dets/determinants.irp.f
src/NEEDED_MODULES
|
2015-01-07 18:05:09 +01:00 |
|
Manu
|
077816dfff
|
Minor changes
|
2015-01-07 17:59:31 +01:00 |
|
Manu
|
0242bf9303
|
Molden interface
|
2015-01-07 16:52:58 +01:00 |
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2365aeb4da
|
save energy in ezfio
|
2015-01-06 19:12:17 +01:00 |
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85cf60bc97
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Do an H_core guess in Hartree-Fock is MOs don't exist
|
2015-01-04 22:29:19 +01:00 |
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e3fff202b8
|
Added MD5 key in AOs for check in MOs
|
2014-12-26 00:17:34 +01:00 |
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177c6722ac
|
Added 6-31g_star basis set
|
2014-12-11 01:37:49 +01:00 |
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c934814821
|
Correct again bug in occ_pattern
|
2014-12-10 16:06:50 +01:00 |
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dce39c7dd1
|
Cleaning in determinants
|
2014-11-28 23:01:29 +01:00 |
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4f630520d1
|
Added sorting with 3 1st electrons
|
2014-11-28 19:50:48 +01:00 |
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94cb029ba6
|
Cleaning in determinants
|
2014-11-28 09:48:56 +01:00 |
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47d8660402
|
Merge branch 'master' of github.com:LCPQ/quantum_package
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2014-11-13 10:59:00 +01:00 |
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19cf9deeb7
|
N_det-1 in bit_tmp
|
2014-11-13 10:58:23 +01:00 |
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Manu
|
c8a24f1080
|
Merge branch 'master' of github.com:LCPQ/quantum_package
|
2014-11-13 10:43:30 +01:00 |
|
Manu
|
66ab8d5e2a
|
Bug in bit_tmp
|
2014-11-13 10:43:26 +01:00 |
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be4baee2e8
|
Now ocaml compiles again
|
2014-11-12 21:58:13 +01:00 |
|
Manu
|
5a49f18d65
|
Minor modifs
|
2014-11-12 14:26:57 +01:00 |
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9fd9159f04
|
Update scripts for irpf90 and ezfio
|
2014-11-04 01:03:50 +01:00 |
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ea1a4523c1
|
Added ~mo_tot_num in MO_number.of_int
|
2014-10-30 12:25:20 +01:00 |
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b983563551
|
Corrected S^2 eigenfunction bug
|
2014-10-28 17:56:29 +01:00 |
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82a285774c
|
Bug in psi_det N_det psi_coef
|
2014-10-28 17:16:51 +01:00 |
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523793d39f
|
If external libs are missing (cryptokit), run 'make external_libs' in ocaml dir
|
2014-10-27 22:08:45 +01:00 |
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adadc45efa
|
Added lock on selection buffer
|
2014-10-27 15:33:22 +01:00 |
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f95fee22bf
|
Checking map_integrals.irp.f
|
2014-10-27 12:40:30 +01:00 |
|
Manu
|
4beca8f42d
|
Starting work on DDCI
|
2014-10-24 19:28:54 +02:00 |
|
Thomas APPLENCOURT
|
ed977defac
|
Write good format for the ezfio mo_classif
|
2014-10-22 09:59:50 +02:00 |
|
Thomas APPLENCOURT
|
410f564a04
|
Remove one useless if in N_det
|
2014-10-21 09:40:46 +02:00 |
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7f76f8e2c6
|
Added Input_determinants.ml
|
2014-10-20 12:19:12 +02:00 |
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fea8dfd891
|
Updated save_for_qmcchem (mo_classif)
|
2014-10-17 15:07:07 +02:00 |
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fd5f3dfcff
|
Logfactorial for binom
|
2014-10-16 23:13:38 +02:00 |
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f79d6dd622
|
Optimized provides in if statements
|
2014-10-15 15:19:34 +02:00 |
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8343697d6f
|
Removed touch in copy_H_apply_buffer_to_wf
|
2014-10-15 14:06:47 +02:00 |
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85709d2fd4
|
Eigenstate of S^2 OK
|
2014-10-15 10:08:00 +02:00 |
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5119450119
|
Accelerated openmp selection
|
2014-10-14 17:30:30 +02:00 |
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f18f96e76e
|
Integrals AO not recalcaulated if not necessary
|
2014-10-10 14:59:03 +02:00 |
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12d6f6a568
|
Added ocaml qp_run
|
2014-10-10 00:26:49 +02:00 |
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c1d8e6d29a
|
Corrected bug when reading basis set
|
2014-10-09 12:26:17 +02:00 |
|
Anthony Scemama
|
72c8a93249
|
Corrected NEEDED_MODULES
|
2014-10-09 10:36:29 +02:00 |
|
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1f17af5306
|
NEEDS IRPF90 1.4.1 -- Cleaned all PROVIDEs
|
2014-10-08 23:24:55 +02:00 |
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0ee2a47d2e
|
Improved qpackage command
|
2014-10-08 23:06:47 +02:00 |
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692eba018d
|
Options n_states_diag in ezfio corrected
|
2014-10-08 13:14:51 +02:00 |
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45d9331cd7
|
Merge branch 'master' of github.com:LCPQ/quantum_package
|
2014-10-08 12:00:45 +02:00 |
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e7b81a11de
|
Added qp_print.ml
|
2014-10-07 19:33:11 +02:00 |
|
Manu
|
590cc9574b
|
Working on S^2
|
2014-10-07 16:23:19 +02:00 |
|
Manu
|
8718f5fd35
|
minor changes
|
2014-10-06 15:49:16 +02:00 |
|
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|
0a8ebcfbd3
|
Test fock orb
|
2014-10-04 09:28:35 +02:00 |
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34d81fc372
|
MO to AO and AO to MO subroutines
|
2014-10-03 15:24:04 +02:00 |
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9a439a25ac
|
Added progress bar
|
2014-10-02 01:06:13 +02:00 |
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444c45a06b
|
Forgot file
|
2014-10-01 21:00:57 +02:00 |
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3cc8fca451
|
Fixed issue #12
|
2014-09-29 20:36:48 +02:00 |
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609cc1b7a4
|
Accelerated AO integrals
|
2014-09-26 19:17:00 +02:00 |
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9485610d5d
|
Vector aligned accelerates AO integrals
|
2014-09-26 14:52:27 +02:00 |
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79457c87fb
|
15% acceleration in AOs
|
2014-09-26 14:35:39 +02:00 |
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1efb1c3687
|
Gained another 21% on AO integrals
|
2014-09-25 00:35:24 +02:00 |
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56df7257af
|
35% acceleration of AO integrals
|
2014-09-24 17:53:52 +02:00 |
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f99c4c16cf
|
Small HF acceleration
|
2014-09-22 23:41:19 +02:00 |
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466fb8eb50
|
Safer thresholds in integrals
|
2014-09-22 22:00:42 +02:00 |
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8842c1ff76
|
Direct integral driven HF
|
2014-09-22 21:02:10 +02:00 |
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636d6b2e0d
|
Hartree-Fock is lightning fast
|
2014-09-22 20:19:56 +02:00 |
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de866cf780
|
Merge branch 'master' into HF_accel
|
2014-09-22 18:26:56 +02:00 |
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0f6cecccfa
|
HF small Acceleration
|
2014-09-22 18:26:22 +02:00 |
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eb25d52e22
|
Not working
|
2014-09-20 23:45:18 +02:00 |
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3918134a4f
|
Added Schrwartz screening
|
2014-09-19 11:35:53 +02:00 |
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1316735589
|
Added key -> i,j,k,l function in maps
|
2014-09-19 11:32:45 +02:00 |
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ef46f87bc6
|
Accelerated Hartree-Fock
|
2014-09-19 02:01:06 +02:00 |
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0fb8c3b7ae
|
xyz to ezfio works
|
2014-09-18 17:01:43 +02:00 |
|
Anthony Scemama
|
3c0bdc9572
|
Added truncate_wf
|
2014-09-17 12:27:04 +02:00 |
|
Anthony Scemama
|
9bce6b8a2e
|
Added default for n_int in ocaml
|
2014-09-17 11:49:00 +02:00 |
|
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|
cb509d2d93
|
Changing qp_set_mo_class.ml. Not finished yet
|
2014-09-16 18:58:42 +02:00 |
|
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|
17c71c3162
|
Selectors and generators default -> 0.999 of norm
|
2014-09-06 01:04:48 +02:00 |
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|
cf475aedf7
|
Acceleration
|
2014-09-06 00:51:55 +02:00 |
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|
b2e65031e6
|
Acceleration : parallelism of PT2
|
2014-09-05 23:55:03 +02:00 |
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|
563a8bea4d
|
Added xyz types in symmetry (ocaml)
|
2014-08-27 16:38:13 +02:00 |
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|
9bffc0883b
|
Added molecule in ocaml
|
2014-08-24 20:00:26 +02:00 |
|
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|
96de00ea77
|
Removed check_output in update_README.py
|
2014-08-24 17:22:12 +02:00 |
|
Manu
|
1229781220
|
Bug in map_integrals.irp.d fixed
|
2014-08-21 11:14:30 +02:00 |
|
Manu
|
8a966ed732
|
Bug fixed in perturbation_projected_sc2
|
2014-08-16 19:00:29 +02:00 |
|
Manu
|
6f805d17d5
|
CISD_SC2_selection with n_det_max_cisd_sc2, pt2_max and do_pt2_end
|
2014-08-16 16:06:27 +02:00 |
|
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|
942b9339c6
|
Added ezfio_defaults in data
|
2014-07-29 14:23:33 +02:00 |
|
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|
61771af83a
|
Removed H_apply_threshold
|
2014-07-29 12:11:26 +02:00 |
|
|
|
590c5628e4
|
setup_environment.sh bug solved
|
2014-07-28 14:09:55 +02:00 |
|
Manu
|
ce7ee6cc6f
|
Fixed bug in FCI
|
2014-07-16 15:35:51 +02:00 |
|
Manu
|
a282c8d4ae
|
Wall_0
|
2014-07-16 14:03:05 +02:00 |
|
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|
275fe6aca8
|
test.irp.f is now checked
|
2014-07-14 18:52:32 +02:00 |
|
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|
8fe64c8b9b
|
Corrected tests in AOs
|
2014-07-14 18:45:10 +02:00 |
|
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|
a9f871cd49
|
Hartree-Fock fixed when ao_num /= mo_tot_num
|
2014-07-14 17:38:03 +02:00 |
|
|
|
849c57e6d9
|
Changed control-C to sig_usr2
|
2014-07-14 17:10:50 +02:00 |
|
Manu
|
c9929fb92d
|
Merge branch 'master' of github.com:LCPQ/quantum_package
|
2014-07-12 12:21:12 +02:00 |
|
Manu
|
8bb8e1f7c2
|
CIS_DT cleaned, add Full_ci/parameters.irp.f
|
2014-07-12 12:20:53 +02:00 |
|
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|
7fed44c5ad
|
Started to introduce coarray Fortran in integrals
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2014-07-10 02:33:46 +02:00 |
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Manu
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762fbd41cc
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parameters.irp.f
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2014-07-09 22:44:42 +02:00 |
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17c157a1f3
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save wavefunction general merged
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2014-07-09 14:52:42 +02:00 |
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Manu
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964a245737
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add CIS full for starting with CIS wave function
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2014-07-09 00:41:08 +02:00 |
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Manu
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23351d6896
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do not read wf systematic
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2014-06-27 10:16:40 +02:00 |
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Manu
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985562b645
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Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/MOGuess/NEEDED_MODULES
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2014-06-26 15:02:33 +02:00 |
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974636b265
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Generators were broken in previous commit
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2014-06-26 09:30:06 +02:00 |
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ff86d51c5f
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Hartree-Fock works well
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2014-06-25 14:58:58 +02:00 |
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Manu
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fee0041769
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Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/MOGuess/NEEDED_MODULES
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2014-06-25 00:14:04 +02:00 |
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Manu
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3956533b84
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add NEEDED_MODULES in MOguess
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2014-06-25 00:13:17 +02:00 |
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f3fc0fdb8a
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Natural orbitals implemented
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2014-06-20 18:35:26 +02:00 |
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0fb0b9e2ec
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Put do_mono/diexcitations in generate_h_apply.py
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2014-06-20 15:23:04 +02:00 |
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62a5e15126
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Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/Hartree_Fock/HF_density_matrix_ao.irp.f
src/Hartree_Fock/mo_SCF_iterations.irp.f
src/MOs/cholesky_mo.irp.f
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2014-06-19 22:42:49 +02:00 |
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12c47364ca
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Better Hartree-Fock
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2014-06-19 22:38:35 +02:00 |
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89a7e3a644
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DIIS on the way...
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2014-06-19 17:58:45 +02:00 |
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270dc053fa
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Bug in generators
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2014-06-12 23:02:41 +02:00 |
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42d8b4c404
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Improved Hartree-Fock
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2014-06-12 22:08:53 +02:00 |
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3beea8d230
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Added mo_occ and mo_density_matrix providers
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2014-06-12 16:37:22 +02:00 |
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40df4452cf
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Added missing NEEDED_MODULES
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2014-06-12 16:21:20 +02:00 |
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ba3caadcc2
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Added Cholesky MO routine
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2014-06-12 16:20:07 +02:00 |
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Manu
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09b43e57e0
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add CID, CID_selected, CID_SC2_selected, just for fun ...
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2014-06-11 00:44:07 +02:00 |
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Manu
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69c38b2b24
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Merge branch 'master' of github.com:LCPQ/quantum_package
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2014-06-10 23:08:47 +02:00 |
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5818f4f255
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Bug corrected in saved wave function
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2014-06-09 00:34:36 +02:00 |
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fd5a6ce174
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Merge branch 'master' of github.com:LCPQ/quantum_package
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2014-06-08 23:58:00 +02:00 |
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0385ded0e4
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Restart does not work
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2014-06-08 00:22:43 +02:00 |
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33e8f41268
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Save wavefunction
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2014-06-07 22:07:50 +02:00 |
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5c7a4da88d
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Setup environment repaired
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2014-06-07 16:44:37 +02:00 |
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Manu
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4896d1cc8a
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Merge branch 'master' of github.com:LCPQ/quantum_package
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2014-06-06 16:22:59 +02:00 |
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Manu
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503cea9378
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add threshold_convergence_SC2
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2014-06-06 16:22:54 +02:00 |
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103a3d92f4
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Acceleration for single ref methods
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2014-06-06 16:19:14 +02:00 |
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7e0b254c48
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Introduced ib_jb pairs in H_apply
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2014-06-06 14:51:00 +02:00 |
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Manu
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0f8f18497e
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Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/CISD_SC2_selected/cisd_sc2_selection.irp.f
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2014-06-05 02:46:36 +02:00 |
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Manu
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f985e07211
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Better selection
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2014-06-05 02:45:31 +02:00 |
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f6f111dfff
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Accelerated SC2
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2014-06-04 21:28:43 +02:00 |
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Manu
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e91d11a6af
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Merge branch 'master' of github.com:LCPQ/quantum_package
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2014-06-04 17:22:20 +02:00 |
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Manu
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61574b3fa0
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CISD_SC2_selected works
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2014-06-04 17:22:09 +02:00 |
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c4cfc0b3d6
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Corrected bitmask bug for Multi-reference
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2014-06-03 19:14:12 +02:00 |
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66963eefb8
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Asserts removed
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2014-06-02 22:41:05 +02:00 |
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dcd5a1274b
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Previous commit broke SingleRefMethod
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2014-06-02 21:47:13 +02:00 |
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c91e1749f2
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Accelerated selection
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2014-06-02 21:43:55 +02:00 |
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Manu
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dbb1a7b7f9
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mv pert_sc2.irp.f in Perturbation
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2014-06-02 19:35:42 +02:00 |
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Manu
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129fa6a65d
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modified output in SC2
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2014-06-02 19:33:42 +02:00 |
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Manu
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2bdf2d83f4
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Merge branch 'master' of github.com:LCPQ/quantum_package
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2014-06-02 19:06:15 +02:00 |
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Manu
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9e76f5396b
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mv SC2.irp.f diagonalize_CI_SC2.irp.f
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2014-06-02 19:06:04 +02:00 |
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79ad24bee4
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Accelerated openmp
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2014-06-02 18:49:34 +02:00 |
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a67225a1a3
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Accelerated det_connections
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2014-06-02 18:21:17 +02:00 |
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