Thomas Applencourt
|
94b0209b01
|
I guess with Input_full_ci is beter...
|
2015-03-30 10:38:13 +02:00 |
|
Thomas Applencourt
|
125e7d4c8f
|
Add doc and global varialbe in unit_test
|
2015-03-30 10:37:11 +02:00 |
|
Thomas Applencourt
|
aa7bfdc46d
|
Beter unit test
|
2015-03-30 10:15:35 +02:00 |
|
Thomas Applencourt
|
6bdbe6a78c
|
Cleaning ei_handler.py
|
2015-03-30 09:45:00 +02:00 |
|
|
|
be8818538a
|
Completed SVD ezfio for QMC=Chem
|
2015-03-28 00:15:09 +01:00 |
|
Thomas Applencourt
|
d9e6c9f708
|
First try of unit test
|
2015-03-27 19:04:08 +01:00 |
|
Thomas Applencourt
|
d76f3683e1
|
Fixed ocaml generator
|
2015-03-27 18:15:23 +01:00 |
|
Anthony Scemama
|
e7f0704365
|
Merge pull request #44 from scemama/master
Fix IRPF90 variable
|
2015-03-27 18:14:15 +01:00 |
|
Thomas Applencourt
|
ba190353e8
|
ei_handler now handle ezfio_default
|
2015-03-27 17:25:57 +01:00 |
|
Thomas Applencourt
|
b281ab1248
|
Input need a default, not output !
|
2015-03-27 16:56:35 +01:00 |
|
Thomas Applencourt
|
5f84af566c
|
Fix veryclean in QPROOT
|
2015-03-27 16:16:28 +01:00 |
|
Thomas Applencourt
|
fe93782666
|
ei_handler write Input_full_ci.ml
|
2015-03-27 16:12:47 +01:00 |
|
|
|
3284b9d645
|
Added spindeterminants EZFIO routines
|
2015-03-27 13:38:44 +01:00 |
|
Thomas Applencourt
|
5845768b31
|
Cleaning ezfio_generate_ocaml
|
2015-03-27 11:20:22 +01:00 |
|
Thomas Applencourt
|
7db2751cdb
|
Add directory for ezfio_interface, first apparition of ezfio_generate_ocaml
|
2015-03-27 10:44:39 +01:00 |
|
|
|
6e4523524b
|
Fixed IRPF90 environment variable
|
2015-03-27 09:45:37 +01:00 |
|
Anthony Scemama
|
71c7f14cbb
|
Merge pull request #43 from scemama/master
Building corrected
|
2015-03-27 09:34:49 +01:00 |
|
|
|
8bafaeb60f
|
Corrected 929420c71f
|
2015-03-27 09:06:50 +01:00 |
|
|
|
929420c71f
|
Corrected #33
|
2015-03-27 08:43:11 +01:00 |
|
Anthony Scemama
|
aa40caf9c5
|
Merge pull request #42 from scemama/master
Corrected Segfault with ifort
|
2015-03-27 00:02:52 +01:00 |
|
|
|
7679af0061
|
Improved Hartree-Fock convergence
|
2015-03-26 23:57:17 +01:00 |
|
|
|
056675fdf3
|
Fixed executables list in data
|
2015-03-26 23:53:33 +01:00 |
|
|
|
ad3a1792a5
|
Corrected SegFault with ifort
|
2015-03-26 23:38:40 +01:00 |
|
Thomas Applencourt
|
04514b5b4f
|
First try for read snipet
|
2015-03-26 22:07:44 +01:00 |
|
Thomas Applencourt
|
55580d8eb6
|
Doc in ezfio_interace.py
|
2015-03-26 21:10:09 +01:00 |
|
Thomas Applencourt
|
b2f3e32e3c
|
Behing AGILE : Remove a non using opt
|
2015-03-26 20:45:51 +01:00 |
|
Thomas Applencourt
|
e620921ba0
|
Add *.mod and *.p in gitignore
|
2015-03-26 20:34:02 +01:00 |
|
Thomas Applencourt
|
f55e5cf88f
|
with the default_file is beter
|
2015-03-26 20:32:59 +01:00 |
|
Thomas Applencourt
|
9d27774df1
|
Cleaning of ezfio_generate_provider.py
|
2015-03-26 20:26:20 +01:00 |
|
Thomas Applencourt
|
3c368023e9
|
Modif ezfio_default for reflection the new change in default. Add ezfio_generate_provider who is the new version of the program
|
2015-03-26 20:04:05 +01:00 |
|
Thomas Applencourt
|
7e1c45bedd
|
Now ezfio_interface.py work in Python 2.6
|
2015-03-26 19:27:46 +01:00 |
|
Thomas Applencourt
|
b72f6a813c
|
Add python 2.6 in travis
|
2015-03-26 19:04:19 +01:00 |
|
Thomas Applencourt
|
94e06e2a5b
|
Ocaml default on multiple files
|
2015-03-26 18:24:40 +01:00 |
|
Thomas Applencourt
|
1a2a61edbc
|
Spaces
|
2015-03-26 17:04:57 +01:00 |
|
Thomas Applencourt
|
91ac5cc2a8
|
Add pickle to ezfio_interface.py
|
2015-03-26 14:50:19 +01:00 |
|
Thomas Applencourt
|
69490976fd
|
Doc and typo
|
2015-03-26 14:35:09 +01:00 |
|
Thomas Applencourt
|
8ffdd3bc4f
|
provider.irp.f90 only read value in ezfio. Is value is not set, just exit
|
2015-03-26 14:28:32 +01:00 |
|
Thomas Applencourt
|
22bae15794
|
PEP 8 in ezfio_with_default and typo
|
2015-03-26 12:52:07 +01:00 |
|
Thomas Applencourt
|
246cc66936
|
Typo and remove print
|
2015-03-26 12:27:53 +01:00 |
|
Thomas Applencourt
|
01a7a9c345
|
Cleaning, Need to add EZFIO creation support
|
2015-03-26 12:02:58 +01:00 |
|
Thomas Applencourt
|
83de660f9a
|
Merge EZFIO.cfg with master
|
2015-03-26 10:12:35 +01:00 |
|
Thomas Applencourt
|
cd518019ab
|
Amazing fancy ezfio_interface_config
|
2015-03-26 10:01:02 +01:00 |
|
Thomas Applencourt
|
d3d2430c74
|
Create SIZE in ezfio_interface
|
2015-03-26 09:24:58 +01:00 |
|
Thomas Applencourt
|
7a3951f982
|
Merge pull request #1 from LCPQ/master
Merge Fork origin
|
2015-03-26 09:24:18 +01:00 |
|
Thomas Applencourt
|
a7da480d66
|
Cleanning ezfio_interface.py and SIZE keyword support
|
2015-03-26 09:10:28 +01:00 |
|
Anthony Scemama
|
46965757c6
|
Merge pull request #40 from scemama/master
Cleaning of Makefiles and setup
|
2015-03-26 02:27:12 +01:00 |
|
|
|
abff0f0c44
|
Fixed static build with gfortran
|
2015-03-26 02:16:12 +01:00 |
|
|
|
ded78166db
|
Corrected ocaml makefile
|
2015-03-26 02:03:01 +01:00 |
|
|
|
a500848a8b
|
Improved Ocaml makefile
|
2015-03-26 01:35:50 +01:00 |
|
|
|
c7765043fe
|
Improved setup
|
2015-03-26 01:17:37 +01:00 |
|
