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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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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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Manu
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0ac8bc5b0b
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add inact bitmask/virtual bitmasks and 2h-2p filter
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2015-03-16 14:39:31 +01:00 |
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487ec77613
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Added CAS_SD and generators_CAS
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2015-03-02 13:58:00 +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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c6886056b3
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Bitmasks documentation
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2015-03-02 10:38:06 +01:00 |
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7a71170f5f
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Bitmasks documentation
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2015-03-02 10:32:04 +01:00 |
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fa725b305e
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Bug when N_int > 4 corrected
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2015-02-23 19:24:21 +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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8ad5ab45fc
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Bug in irpf90 installation
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2015-01-19 16:37:29 +01:00 |
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Anthony Scemama
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aec0bc01e7
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Update README.rst
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2015-01-19 11:13:28 +01:00 |
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f735a6f7c4
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Added interface for NECI
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2015-01-19 10:41:58 +01:00 |
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b16f2a7e48
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Minor changes
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2015-01-19 10:38:07 +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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17ee86908f
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make -j NPROC
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2015-01-11 21:40:04 +01:00 |
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32ce5e46d0
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make compiles everything
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2015-01-11 20:28:33 +01:00 |
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d6e172ca4a
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Repaired SCF
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2015-01-11 16:01:46 +01:00 |
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292261dc2a
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Added INSTALL.md
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2015-01-09 23:52:44 +01:00 |
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Manu
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134cefd8cc
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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 |
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Manu
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04206f8d31
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mend
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2015-01-09 17:11:31 +01:00 |
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Manu
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28a733ef8d
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add primitive basis and correct NEEDED_MODULES
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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
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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
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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
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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 |
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Manu
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077816dfff
|
Minor changes
|
2015-01-07 17:59:31 +01:00 |
|
Manu
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0242bf9303
|
Molden interface
|
2015-01-07 16:52:58 +01:00 |
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2365aeb4da
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save energy in ezfio
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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
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2015-01-04 22:29:19 +01:00 |
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e3fff202b8
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Added MD5 key in AOs for check in MOs
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2014-12-26 00:17:34 +01:00 |
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177c6722ac
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Added 6-31g_star basis set
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2014-12-11 01:37:49 +01:00 |
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c934814821
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Correct again bug in occ_pattern
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2014-12-10 16:06:50 +01:00 |
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dce39c7dd1
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Cleaning in determinants
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2014-11-28 23:01:29 +01:00 |
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4f630520d1
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Added sorting with 3 1st electrons
|
2014-11-28 19:50:48 +01:00 |
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94cb029ba6
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Cleaning in determinants
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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 |
|
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 |
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Manu
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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 |
|
|
|
1f17af5306
|
NEEDS IRPF90 1.4.1 -- Cleaned all PROVIDEs
|
2014-10-08 23:24:55 +02:00 |
|
|
|
0ee2a47d2e
|
Improved qpackage command
|
2014-10-08 23:06:47 +02:00 |
|
|
|
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 |
|
|
|
0a8ebcfbd3
|
Test fock orb
|
2014-10-04 09:28:35 +02:00 |
|
|
|
34d81fc372
|
MO to AO and AO to MO subroutines
|
2014-10-03 15:24:04 +02:00 |
|
|
|
9a439a25ac
|
Added progress bar
|
2014-10-02 01:06:13 +02:00 |
|
|
|
444c45a06b
|
Forgot file
|
2014-10-01 21:00:57 +02:00 |
|
|
|
3cc8fca451
|
Fixed issue #12
|
2014-09-29 20:36:48 +02:00 |
|
|
|
609cc1b7a4
|
Accelerated AO integrals
|
2014-09-26 19:17:00 +02:00 |
|
|
|
9485610d5d
|
Vector aligned accelerates AO integrals
|
2014-09-26 14:52:27 +02:00 |
|
|
|
79457c87fb
|
15% acceleration in AOs
|
2014-09-26 14:35:39 +02:00 |
|
|
|
1efb1c3687
|
Gained another 21% on AO integrals
|
2014-09-25 00:35:24 +02:00 |
|
|
|
56df7257af
|
35% acceleration of AO integrals
|
2014-09-24 17:53:52 +02:00 |
|
|
|
f99c4c16cf
|
Small HF acceleration
|
2014-09-22 23:41:19 +02:00 |
|
|
|
466fb8eb50
|
Safer thresholds in integrals
|
2014-09-22 22:00:42 +02:00 |
|
|
|
8842c1ff76
|
Direct integral driven HF
|
2014-09-22 21:02:10 +02:00 |
|
|
|
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 |
|
|
|
eb25d52e22
|
Not working
|
2014-09-20 23:45:18 +02:00 |
|
|
|
3918134a4f
|
Added Schrwartz screening
|
2014-09-19 11:35:53 +02:00 |
|
|
|
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 |
|
|
|
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 |
|
