Evgeny Posenitskiy
a308146ded
Add ingredients for periodic calculations ( #92 )
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* Add ingredients for periodic calculations
* Add pbc group and k-point attribute
* Fix dimensions for k_point
* Remove dimensions for k_point
* Update the JSON output block for the MO
2022-05-25 10:07:59 +02:00
ddeb452715
Add dim readonly type and docs
2022-05-18 11:54:50 +02:00
33838546c7
Merge branch 'master' into add-determinants
2022-04-13 16:56:31 +02:00
f0189cb8da
Add state group
2022-04-13 16:37:10 +02:00
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"
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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
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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
