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
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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 )
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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
