|
|
77adda256a
|
Repaired Download in travis
|
2015-12-11 15:11:43 +01:00 |
|
|
|
9c94916ad1
|
Print error in configure for travis
|
2015-12-11 15:09:19 +01:00 |
|
|
|
ffaa461afc
|
Added thresh to constants
|
2015-12-11 14:52:29 +01:00 |
|
|
|
c2063fb722
|
Fixed f77zmq.h in configure
|
2015-12-11 14:40:13 +01:00 |
|
|
|
13857ccebe
|
Using normalized atomic basis functions now
|
2015-12-11 14:32:41 +01:00 |
|
|
|
204984bdd8
|
Fixed AO integrals (reliable socket)
|
2015-12-09 23:20:34 +01:00 |
|
|
|
9661db8cf8
|
Updated bitmasks when the number of MOs is < ao_num
|
2015-12-09 21:21:03 +01:00 |
|
|
|
53ba951186
|
Added canonical orthogonalization and accelerated Tasks
|
2015-12-09 18:53:38 +01:00 |
|
|
|
6025113cbc
|
Canonical orthonormalization
|
2015-12-09 10:18:12 +01:00 |
|
|
|
fe2531a5dd
|
Add SVD in natural orbitals
Conflicts:
src/Utils/LinearAlgebra.irp.f
|
2015-12-08 15:44:09 +01:00 |
|
|
|
b39ae633a4
|
1.d-4 threshold in orthonormalization
|
2015-12-08 15:43:36 +01:00 |
|
|
|
72925c9857
|
touch only if executable
|
2015-12-08 15:03:56 +01:00 |
|
|
|
f51269dd79
|
Corrected date in Git.ml
|
2015-12-08 14:40:23 +01:00 |
|
|
|
e85a5927a1
|
Natural orbitals using SVD
|
2015-12-08 13:24:43 +01:00 |
|
|
|
e27a7ccec1
|
touch only if executable
|
2015-12-08 12:23:03 +01:00 |
|
|
|
cdb7f35e48
|
tput sgr0 after vim
|
2015-12-08 12:21:05 +01:00 |
|
|
|
88205e0b25
|
Added Git.ml generation in ocaml
|
2015-12-08 11:39:24 +01:00 |
|
|
|
e223b1b7e4
|
Add ZMQ before ocaml install
|
2015-12-08 11:31:02 +01:00 |
|
|
|
7f65192e68
|
Added ZMQ in ocaml installation
|
2015-12-07 22:26:42 +01:00 |
|
|
|
cc56ac8d3a
|
Task Server
|
2015-12-07 22:05:41 +01:00 |
|
|
|
989b087f59
|
Merge lpqsv26:/home/caffarel/quantum_package
|
2015-12-04 20:08:25 +01:00 |
|
caffarel
|
df6ca0ee05
|
Downgraded ZeroMQ to 4.0.7
|
2015-12-04 20:02:35 +01:00 |
|
|
|
cdf11866c4
|
Created task server in ocaml
|
2015-12-03 23:51:10 +01:00 |
|
Anthony Scemama
|
e6d9cd894a
|
Merge pull request #122 from garniron/master
bug in MRCC_dress
|
2015-12-02 16:09:13 +01:00 |
|
Yann Garniron
|
27748e81d5
|
some cleaning in MRCC_dress
|
2015-12-02 12:25:50 +01:00 |
|
garniron
|
3d98477522
|
Merge pull request #6 from LCPQ/master
merge with LCPQ
|
2015-12-02 12:21:45 +01:00 |
|
Yann Garniron
|
280d81deed
|
bug in MRCC_dress
|
2015-12-02 11:59:01 +01:00 |
|
|
|
3a4b41257f
|
Transposed arrays for pseudos
|
2015-12-02 00:32:04 +01:00 |
|
|
|
408862dc1b
|
Exists -> exist
|
2015-12-01 23:16:04 +01:00 |
|
|
|
199d7ae0d8
|
Save wavefunction in CISD
|
2015-12-01 23:07:29 +01:00 |
|
|
|
2ea2bf2e36
|
Save wavefunction in CISD
|
2015-12-01 23:06:52 +01:00 |
|
Anthony Scemama
|
61ba61060d
|
Merge pull request #121 from scemama/master
AO Integrals with ZeroMQ
|
2015-12-01 16:58:45 +01:00 |
|
|
|
cf12806fc7
|
Forgot file
|
2015-12-01 16:45:41 +01:00 |
|
|
|
94cf7c2b32
|
AO integrals with ZeroMQ
|
2015-12-01 16:32:01 +01:00 |
|
|
|
665638ebc0
|
configure OK with ZeroMQ
|
2015-12-01 12:34:24 +01:00 |
|
|
|
4f3c07f54e
|
LinearAlgebra
|
2015-11-30 20:57:41 +01:00 |
|
|
|
6d05c72143
|
Added CAS-SCF module
|
2015-11-30 19:36:18 +01:00 |
|
|
|
1d58caea77
|
Corrected bug in CISD selected
|
2015-11-30 14:54:37 +01:00 |
|
Anthony Scemama
|
d7c3133903
|
Merge pull request #120 from scemama/master
Hartree-Fock with less MOs than AOs OK
|
2015-11-27 19:52:29 +01:00 |
|
|
|
dd78dd4324
|
Hartree-Fock with less MOs than AOs OK
|
2015-11-27 19:14:36 +01:00 |
|
|
|
e1e2a1d3e4
|
Corrected bug for large PT2
|
2015-11-27 15:20:15 +01:00 |
|
|
|
ad4dc469cc
|
SCF works with non-square matrices
|
2015-11-27 11:48:12 +01:00 |
|
|
|
88c47b1f73
|
Trap linear dependencies in basis set
|
2015-11-27 10:30:50 +01:00 |
|
|
|
7f4634e49b
|
Isolated SVD routine
|
2015-11-27 10:15:46 +01:00 |
|
|
|
4855837019
|
tput init -> tput sgr0
|
2015-11-27 09:37:16 +01:00 |
|
|
|
281c6aae33
|
Added tput after vim
|
2015-11-27 09:20:28 +01:00 |
|
|
|
627d405e54
|
Default level shift is 0.5 au
|
2015-11-27 09:03:03 +01:00 |
|
|
|
8b664eb8f3
|
qp_install_module creates a default main and installs
|
2015-11-27 09:02:20 +01:00 |
|
|
|
61bcd8c103
|
Eigenvalues are now printed with the correct sign
|
2015-11-26 15:00:02 +01:00 |
|
|
|
47ac033293
|
Removed dead code in pseudopotentials
|
2015-11-26 14:54:40 +01:00 |
|
