Otto Kohulak
0a488e16bc
Fix errors in latex formating of equations in Numerical orbitals
2024-03-13 13:59:57 +01:00
dd7147e4e0
Added 1e and 2e transition density matrices for GammCor
2024-02-16 14:43:35 +01:00
0ad057f77b
Fixed string -> str in Jastrow
2023-10-11 13:08:15 +02:00
joguenzl
1faa478025
Rename numgrid -> nao_grid
2023-06-05 16:59:20 +02:00
joguenzl
b2e16cea1c
Merge branch 'TREX-CoE:master' into master
2023-05-30 14:38:58 +02:00
joguenzl
e62dde53be
Expand NAO documentation
2023-05-30 10:24:58 +02:00
joguenzl
c5516b0afb
Fix upper vs. lower case
2023-05-25 13:01:24 +02:00
joguenzl
b7d9f32bfb
Change NAO 'kinetic energy' fields to 'Laplacian'
2023-05-16 14:13:45 +02:00
efd7fab7ed
state_id is an index+added energy
2023-05-12 01:33:57 +02:00
joguenzl
fb97b44a5f
Initial support for numerical atom-centered orbitals
2023-03-31 13:01:51 +02:00
1adaec0da0
Update pseudo documentation
2023-03-28 10:40:49 +02:00
2465293581
Fixed documentation
2023-02-28 09:44:09 +01:00
d63bc67892
Fixed RDMs in documentation
2023-02-27 15:47:52 +01:00
d37f4d6610
Improved documentation
2023-02-17 17:41:36 +01:00
87035ba5c8
Removed RDM down-up which was redundant with up-down
2023-02-14 15:27:25 +01:00
9355609ced
Rewrote HDF5 detection
2023-01-13 15:47:23 +01:00
e2d8cd1972
Added reciprocal space vectors
2023-01-10 18:48:30 +01:00
0c9a9ffc4a
Typo
2023-01-08 12:09:42 +01:00
0f401b0bf0
Typo
2023-01-07 13:07:17 +01:00
f6184620f1
Corrections on Jastrow mu
2023-01-06 19:58:54 +01:00
Abdallah Ammar
664fcbbb95
Jmu added
2023-01-06 18:48:07 +01:00
52a00468c0
For Abdallah
2023-01-04 18:26:03 +01:00
52d45c1e51
Fixed dim and better restructuration
2023-01-03 19:28:00 +01:00
484ef632e7
Documentation
2023-01-03 12:04:05 +01:00
202fb0be1f
Fix documentation
2023-01-02 17:03:42 +01:00
899d64d5bf
Integrated amplitudes
2023-01-02 16:16:13 +01:00
cc27375b15
Fix Typo
2023-01-02 16:13:01 +01:00
23b6c9008a
Added Jastrow group and reorganize data
2023-01-02 16:01:51 +01:00
4ed30a3c7a
Merge pull request #99 from TREX-CoE/add-grid
...
Add grid group
2022-12-27 17:08:00 +01:00
3b1b85f095
revert 'periodic'
2022-12-27 17:05:58 +01:00
1451a94eaa
Improved documentation
2022-12-26 13:27:45 +01:00
bab56408e1
Added plane waves
2022-12-26 13:15:16 +01:00
d5b68b0460
Merge branch 'slater'
2022-12-05 14:51:21 +01:00
0b0ec5e1c0
Fixed dimensions
2022-12-02 09:46:30 +01:00
98bb2d6b4f
Added Integrals and renamed functions
2022-12-01 17:27:36 +01:00
71604e1d16
Added Cholesky-decomposed 2RDM
2022-11-30 17:18:36 +01:00
3b8a0d64e3
Added r_power for Slater integrals
2022-10-29 17:21:55 +02:00
cb7956ef83
Rename datatype buffer -> buffered
2022-10-04 15:56:19 +02:00
7b95a0195a
Add current_label and file_name attributed to state group
2022-10-04 15:50:33 +02:00
99d0ef70bd
Remove excited state switch for I/O and add state_id
2022-09-28 10:22:56 +02:00
6ba8c5ddc3
Buffered floats v1: determinant tests pass
2022-09-27 19:56:09 +02:00
d060acdd8e
Add grid group
2022-09-20 14:40:31 +02:00
dbd51bcb4f
Merge branch 'master' into csf
2022-07-04 15:46:49 +02:00
a8c3619655
Add UHF possibility ( #96 )
2022-07-04 14:35:24 +02:00
45bd38df80
Merge branch 'master' into csf
2022-07-01 10:45:57 +02:00
5e4531f810
Typos
2022-07-01 10:29:44 +02:00
d478497af9
Added CSF group
2022-06-24 12:04:57 +02:00
Evgeny Posenitskiy
a308146ded
Add ingredients for periodic calculations ( #92 )
...
* 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
