q-posev
|
3a7707ed86
|
Patch the generator
|
2022-04-12 00:44:53 +02:00 |
|
q-posev
|
dab10cf466
|
Add determinant group
|
2022-04-06 18:25:56 +02:00 |
|
|
|
8262b97104
|
Merge branch 'walkers' of github.com:TREX-CoE/trexio into walkers
|
2022-03-31 13:34:41 +02:00 |
|
|
|
6e887528d7
|
Added qmc group
|
2022-03-31 11:46:15 +02:00 |
|
|
|
54884358e5
|
Update docs on the HDF5 dataset naming issue
|
2022-03-11 13:53:11 +01:00 |
|
|
|
eaeeee5e13
|
Update ECP in MO basis also.
|
2022-02-23 18:51:57 +01:00 |
|
|
|
73d24e6def
|
Merged pseudo
|
2022-02-23 18:40:55 +01:00 |
|
|
|
dcdac7dbf9
|
add metadata_unsafe attribute to trex.json; write it upon first unsafe trexio_open
|
2022-01-25 11:13:32 +01:00 |
|
|
|
16e9a815d2
|
Using iso_c_binding types in trexio_f.f90
|
2022-01-19 19:13:52 +01:00 |
|
|
|
d8f4e4206d
|
Typo in doc
|
2022-01-10 19:21:28 +01:00 |
|
|
|
77dbd5fa43
|
Typo in doc
|
2022-01-10 10:34:27 +01:00 |
|
|
|
4c6b84685c
|
Document RDM
|
2022-01-10 10:26:48 +01:00 |
|
|
|
1aaca05b51
|
Documentation: changed ordering of spherical functions
|
2022-01-07 15:37:02 +01:00 |
|
|
|
0837da9bbe
|
Added documentation
|
2021-12-16 00:11:36 +01:00 |
|
|
|
61ea409c58
|
Modified density matrices
|
2021-12-08 12:28:37 +01:00 |
|
|
|
33078eeee4
|
Revert "fix error in the ECP example"
This reverts commit 9e53671252.
|
2021-10-26 10:34:59 +02:00 |
|
|
|
9e53671252
|
fix error in the ECP example
|
2021-10-25 16:59:50 +02:00 |
|
|
|
60380da0df
|
update the tangled block and example
|
2021-10-25 13:28:18 +02:00 |
|
|
|
ca81d94be6
|
fix typos in the ECP
|
2021-10-25 12:17:15 +02:00 |
|
|
|
94d00fc697
|
Merge pull request #64 from TREX-CoE/fix-ecp-structure
FIX: more flexible ECP format
|
2021-10-21 19:40:50 +02:00 |
|
|
|
9321213a21
|
split the basis format to depend on shell_num and prim_num
|
2021-10-21 15:51:21 +02:00 |
|
|
|
8fa8fc0c99
|
change ecp_z_core type from float to int
|
2021-10-19 17:07:15 +02:00 |
|
|
|
68cf38e822
|
better documentation of th ECP block
|
2021-10-19 15:47:13 +02:00 |
|
|
|
250b29a7bd
|
fix typo in the example
|
2021-10-19 13:31:48 +02:00 |
|
|
|
e9ca73efc0
|
change array name of lmax to lmax+1 for better dimensioning
|
2021-10-19 12:01:17 +02:00 |
|
|
|
2e04d5e610
|
update tangled part of basis for trex.json
|
2021-10-19 10:09:20 +02:00 |
|
|
|
31485e6f90
|
nucleus_index instead of nucleus attribute in ECP
|
2021-10-18 17:43:53 +02:00 |
|
|
|
9b12332211
|
FIX: data format in the basis group consistent with ECP
|
2021-10-18 17:40:53 +02:00 |
|
|
|
6ab65d2432
|
add an example for GAMESS format
|
2021-10-18 16:53:17 +02:00 |
|
|
|
8b463dbc54
|
FIX: more flexible ECP format
|
2021-10-18 16:23:07 +02:00 |
|
|
|
c19f9ee063
|
Documentation
|
2021-10-07 12:53:52 +02:00 |
|
|
|
0167a53d50
|
add dim type for dimensioning variables in the trex.json
|
2021-09-22 10:56:25 +02:00 |
|
|
|
d00fb62f83
|
Fixed equation
|
2021-09-15 15:05:51 +02:00 |
|
|
|
212daf43be
|
Fixed table
|
2021-09-15 15:04:55 +02:00 |
|
|
|
55595f43cd
|
Fixed equation
|
2021-09-15 15:03:20 +02:00 |
|
|
|
6e2f5d2901
|
Updated ECP documentation
|
2021-09-15 14:58:02 +02:00 |
|
|
|
ba45479a8a
|
add package_version attribute to metadata group
|
2021-07-23 15:50:31 +02:00 |
|
|
|
374cb2c895
|
fix links in trex.org after renaming some sections
|
2021-06-25 14:15:50 +02:00 |
|
|
|
09aa95575b
|
fix typos
|
2021-06-25 13:07:55 +02:00 |
|
|
|
a328741a0c
|
add headers to tables and group names
|
2021-06-25 11:52:53 +02:00 |
|
|
|
cba3a4e60a
|
fix typos
|
2021-06-18 12:30:57 +02:00 |
|
|
|
bf44792d1e
|
Fixed html
|
2021-06-18 12:10:40 +02:00 |
|
|
|
ec0db01f0c
|
Documentation in dist
|
2021-06-18 12:04:03 +02:00 |
|
|
|
1b504d92bf
|
Merge branch 'master' into index
|
2021-06-10 00:32:20 +02:00 |
|
|
|
fe4a4fa99b
|
Working on basis set
|
2021-06-09 16:56:02 +02:00 |
|
|
|
77f2858548
|
Add index in files
|
2021-06-04 14:43:27 +02:00 |
|
|
|
f6407397cf
|
Typo
|
2021-06-02 00:02:42 +02:00 |
|
|
|
8b580fee4a
|
Automake done. Need to improve tests
|
2021-05-28 13:36:39 +02:00 |
|
|
|
331e3d64fd
|
Added prim_factor
|
2021-05-25 00:01:59 +02:00 |
|
|
|
1618441112
|
Fixed JSON
|
2021-05-24 15:45:30 +02:00 |
|
|
|
c5779f17f9
|
Detect error in JSON.org
|
2021-05-24 15:01:04 +02:00 |
|
|
|
32a44df569
|
More documentation in TREX JSON
|
2021-05-21 14:04:19 +02:00 |
|
|
|
9ec75c2892
|
Added trex.org to generate json
|
2021-05-21 12:10:29 +02:00 |
|
