|
|
329bcf805b
|
Fixed schwartz screening when integrals are read
|
2020-05-12 22:48:37 +02:00 |
|
|
|
a62456b238
|
Avoid to provide ao basis when reading integrals
|
2020-05-12 21:57:05 +02:00 |
|
|
|
91bcfed673
|
Fixed compile error in previous commit
|
2020-05-12 19:10:12 +02:00 |
|
|
|
08089a4dad
|
Introduced screening.irp.f
|
2020-05-12 18:48:51 +02:00 |
|
|
|
4699ad5822
|
Removed redundant files
|
2020-05-12 16:35:03 +02:00 |
|
Kevin Gasperich
|
faaddd438a
|
Merge pull request #103 from kgasperich/features_kpts
Features kpts
|
2020-05-11 16:01:03 -05:00 |
|
Kevin Gasperich
|
11ad53d1b0
|
put complex mo coef back into converter
|
2020-05-11 15:59:27 -05:00 |
|
Emmanuel Giner
|
e864eb1cf3
|
added the possibility to use no_vvvv integrals from EZFIO
|
2020-05-11 16:04:16 +02:00 |
|
|
|
e60d504478
|
Added missing atoms to ccECP basis
|
2020-05-11 11:26:42 +02:00 |
|
|
|
602e9e6fe7
|
Working on normf
|
2020-05-11 11:17:03 +02:00 |
|
|
|
579a52b504
|
Added hydrogen in ccECP
|
2020-05-11 10:21:01 +02:00 |
|
Kevin Gasperich
|
d58bf16961
|
twist units in nexus script
|
2020-05-08 16:49:04 -05:00 |
|
Kevin Gasperich
|
3e8404901c
|
Merge pull request #1 from QuantumPackage/features_kpts
|
2020-05-07 17:32:21 -05:00 |
|
Kevin Gasperich
|
6c64747bcb
|
fixed attributes
|
2020-05-07 17:30:53 -05:00 |
|
Kevin Gasperich
|
95294eaf14
|
minor fixes in davidson
|
2020-05-07 17:29:16 -05:00 |
|
Kevin Gasperich
|
c120ccf523
|
more error checking
|
2020-05-07 17:27:32 -05:00 |
|
Kevin Gasperich
|
e2802ea5b9
|
separate allocation calls for debugging
|
2020-05-07 17:25:08 -05:00 |
|
|
|
398b7a2d32
|
Add ccECP data
|
2020-05-07 01:16:13 +02:00 |
|
|
|
7aa00c1fc3
|
Changed ncsu in ccecp
|
2020-05-07 00:40:26 +02:00 |
|
Emmanuel Giner
|
61df4e01df
|
added shank
|
2020-04-30 19:35:21 +02:00 |
|
Emmanuel Giner
|
b0823fe003
|
added shank
|
2020-04-30 19:14:50 +02:00 |
|
Emmanuel Giner
|
9737de21b7
|
removed spurious dependency
|
2020-04-29 15:11:48 +02:00 |
|
Emmanuel Giner
|
2047abcdb0
|
modifs
|
2020-04-29 14:48:28 +02:00 |
|
|
|
ef9e61bd24
|
Merge branch 'dev' of https://github.com/QuantumPackage/qp2 into dev
|
2020-04-28 15:49:18 +02:00 |
|
Kevin Gasperich
|
4e199be01a
|
minor converter cleanup
|
2020-04-27 14:44:38 -05:00 |
|
Kevin Gasperich
|
3baf71974d
|
separate d1 kpts
|
2020-04-27 14:32:40 -05:00 |
|
Emmanuel Giner
|
92ad3766eb
|
added two_body_dens_rout.irp.f
|
2020-04-27 11:31:24 +02:00 |
|
Kevin Gasperich
|
735e4d591b
|
testing get_d1
|
2020-04-24 12:18:40 -05:00 |
|
|
|
59b05ff39d
|
Merge remote-tracking branch 'origin/cleaning_dft' into dev
|
2020-04-24 17:48:24 +02:00 |
|
Kevin Gasperich
|
882dd0f2b1
|
selection d1 simplification
|
2020-04-24 09:52:28 -05:00 |
|
Kevin Gasperich
|
8479bed7a5
|
working on molecule converter
|
2020-04-24 09:48:19 -05:00 |
|
Emmanuel Giner
|
47c1bec1d8
|
removed comments for pseudo
|
2020-04-24 16:32:29 +02:00 |
|
Emmanuel Giner
|
32030bc9c6
|
added doc for prim_in_r
|
2020-04-24 16:14:59 +02:00 |
|
Emmanuel Giner
|
792c685df3
|
added prim_in_r
|
2020-04-24 16:12:25 +02:00 |
|
Emmanuel Giner
|
4df9ebf4e0
|
moved pseudo from h_core to v_e_n in order to make it clean for DFT
|
2020-04-24 16:11:11 +02:00 |
|
|
|
f182626685
|
Fixed Forcing kill message
|
2020-04-23 23:18:12 +02:00 |
|
Emmanuel Giner
|
88031a9968
|
minor modifs for small ot
|
2020-04-23 12:42:06 +02:00 |
|
Emmanuel Giner
|
4c3722f0e6
|
Merge branch 'cleaning_dft' of https://github.com/QuantumPackage/qp2 into cleaning_dft
|
2020-04-23 11:13:16 +02:00 |
|
Emmanuel Giner
|
20a66a79b5
|
added function to compute mu(r) for a cas wave function in a given point in space
|
2020-04-23 11:13:05 +02:00 |
|
|
|
ddb8f64829
|
Merge lpqlx139:qp2 into dev
Conflicts:
src/zmq/utils.irp.f
|
2020-04-22 01:58:17 +02:00 |
|
|
|
cbaeecb11f
|
Merge branch 'dev' of https://github.com/QuantumPackage/qp2 into dev
|
2020-04-22 01:57:11 +02:00 |
|
|
|
f382a275a7
|
Improved selection dynamic weights
|
2020-04-22 01:56:00 +02:00 |
|
|
|
27369e5df8
|
Commented ZMH_HWM
|
2020-04-21 23:30:37 +02:00 |
|
Emmanuel Giner LCT
|
ee85889a80
|
minor modifs
|
2020-04-21 15:08:10 +02:00 |
|
|
|
1362042e23
|
Merge pull request #99 from QuantumPackage/cleaning_dft
Cleaning dft
|
2020-04-21 15:07:36 +02:00 |
|
|
|
b1673f66a8
|
istep in davidson_parallel
|
2020-04-21 01:03:57 +02:00 |
|
Kevin Gasperich
|
12e9c88d71
|
fixed array size
|
2020-04-16 09:06:29 -05:00 |
|
Emmanuel Giner
|
bef6175ee4
|
minor modifs
|
2020-04-15 17:00:15 +02:00 |
|
Emmanuel Giner
|
d4f40a0b46
|
Merge pull request #101 from QuantumPackage/dev
Dev
|
2020-04-14 18:49:28 +02:00 |
|
Emmanuel Giner
|
e061ab18d9
|
added some functions in on_top_from_ueg.irp.f
|
2020-04-14 17:45:01 +02:00 |
|
