|
|
0054a66253
|
Travis compiling options without underflow
|
2020-05-26 00:27:09 +02:00 |
|
|
|
465737c85a
|
DIIS stability
|
2020-05-25 23:34:51 +02:00 |
|
|
|
a460863632
|
DIIS stability
|
2020-05-25 23:32:23 +02:00 |
|
|
|
5803482a60
|
Fixed NaN in SCF
|
2020-05-25 23:27:38 +02:00 |
|
|
|
a90b446beb
|
Fixed floating-point exceptions
|
2020-05-25 19:22:10 +02:00 |
|
|
|
75891f14b7
|
Linear dependencies cutoff
|
2020-05-25 11:31:28 +02:00 |
|
|
|
9c52a612dd
|
Interatomic distance
|
2020-05-25 09:29:57 +02:00 |
|
|
|
512525508b
|
Fixed division by zero in RSDFT
|
2020-05-20 11:45:41 +02:00 |
|
|
|
764aed423e
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2020-05-15 15:58:10 +02:00 |
|
|
|
d4bebb07bc
|
Tuned selection
|
2020-05-15 15:57:34 +02:00 |
|
|
|
0776f88604
|
Put back psi_average_norm_contrib_sorted in selection, but with 1.d-20
|
2020-05-15 15:26:15 +02:00 |
|
|
|
18d8d45cfc
|
Match PT2 instead of rPT2
|
2020-05-15 15:20:54 +02:00 |
|
|
|
b2cbebc71d
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2020-05-15 15:18:33 +02:00 |
|
|
|
c614cb3922
|
Fixed conversion
|
2020-05-15 15:12:39 +02:00 |
|
|
|
ceeef553b1
|
Increased size of strings
|
2020-05-15 14:53:55 +02:00 |
|
|
|
f07c2fad45
|
Merge branch 'dev' of https://github.com/QuantumPackage/qp2 into dev
|
2020-05-15 14:06:38 +02:00 |
|
|
|
51fda32648
|
Merge pull request #107 from QuantumPackage/cleaning_dft
Cleaning dft
|
2020-05-15 11:15:40 +02:00 |
|
|
|
051875a148
|
Add cc-pv5z ECP BFD
|
2020-05-14 11:34:58 +02:00 |
|
|
|
eb91084ee9
|
Merge branch 'dev' of https://github.com/QuantumPackage/qp2 into dev
|
2020-05-13 11:48:20 +02:00 |
|
|
|
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 |
|
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 |
|
|
|
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 |
|
Emmanuel Giner
|
92ad3766eb
|
added two_body_dens_rout.irp.f
|
2020-04-27 11:31:24 +02:00 |
|
|
|
59b05ff39d
|
Merge remote-tracking branch 'origin/cleaning_dft' into dev
|
2020-04-24 17:48:24 +02:00 |
|
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 |
|
