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3f38c0a9da
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
2023-10-25 19:29:20 +02:00
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c895000b45
beginning to tests mu(r)
2023-10-25 19:29:11 +02:00
eginer
88010afecd
added jastrow mu(r) which seems to work
2023-10-25 15:11:34 +02:00
6b4b7afbe4
Merge branch 'macos' into dev-stable
2023-10-23 15:30:35 +02:00
3fe01fe503
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2023-10-19 17:51:27 +02:00
06b8370e42
Update irpf90
2023-10-19 17:51:17 +02:00
Abdallah Ammar
f437a84adb
Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf
2023-10-18 23:53:50 +02:00
Abdallah Ammar
1b7463b86b
fixed sgn error in jast_deriv
2023-10-18 23:53:47 +02:00
AbdAmmar
edecd3487d
Merge branch 'dev-stable-tc-scf' into dev-stable
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2023-10-18 23:53:01 +02:00
436e552cf8
Merge branch 'dev-stable' of github.com:quantumPackage/qp2 into dev-stable
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2023-10-18 09:09:49 +02:00
7369b1488b
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
2023-10-18 09:08:57 +02:00
a3db8bb242
Fix ezfio save
2023-10-18 09:08:37 +02:00
50800f41c3
Fixing tests
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2023-10-18 00:13:10 +02:00
16565bbda4
Fixing tests
2023-10-17 23:35:14 +02:00
d4d42f2851
Fixing tests
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2023-10-17 17:52:43 +02:00
14d5268d1b
Fixing compilation
2023-10-16 16:37:08 +02:00
ad498b073e
Added use_only_lr for long-range only integrals
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2023-10-16 16:29:28 +02:00
8b34372baa
Merged erf modules, and moved mu_erf into hamiltonian module
2023-10-16 16:18:58 +02:00
676d5c3a73
Fixed missing variables in openmp block
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2023-10-15 14:01:49 +02:00
4257185f12
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2023-10-13 15:10:55 +02:00
a4a799837b
Fix natorb with numerical integrals of Jastrow
2023-10-13 15:10:51 +02:00
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8a02620908
minor modif
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2023-10-12 16:15:17 +02:00
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a64d02ab42
trying to work on natorb
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2023-10-11 15:45:51 +02:00
eginer
413327188e
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
2023-10-11 14:06:57 +02:00
bce700526d
Better behavior when DSYGV Failed
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2023-10-11 10:24:55 +02:00
999839b839
Fixed reversed order in print of extrapolation
2023-10-11 09:42:10 +02:00
eginer
d9b2298d9a
improved casscf and added README.rst
2023-10-06 15:36:38 +02:00
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1739ec4f4a
added some mcscf fock printing
2023-10-06 14:50:17 +02:00
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2b62bfc999
working on casscf_cipsi
2023-10-06 11:28:20 +02:00
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dbd0f16307
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2023-10-03 20:04:58 +02:00
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541d7f5ff9
added attachment orbitals
2023-10-03 20:04:34 +02:00
8806aee2bd
Update for qmckl-0.5.3
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2023-09-27 16:02:08 +02:00
6ad2dd668f
Less memory with QMCkl Jastrow
2023-09-27 11:21:47 +02:00
145e18f394
Fixed openmp bug
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2023-09-26 18:39:13 +02:00
Abdallah Ammar
03754f1d5f
noL_0e in tc-scf
2023-09-23 11:26:25 +02:00
Abdallah Ammar
ede0bf7152
minor modif
2023-09-23 10:30:38 +02:00
Abdallah Ammar
e8dbceb4a8
minor modif
2023-09-23 10:24:51 +02:00
4cbe630ec5
Add many call provide in TC
2023-09-22 16:26:58 +02:00
eginer
ea952f3b25
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2023-09-21 15:25:04 +02:00
eginer
11660aa7ba
updated dft_utils_func/on_top_from_ueg.irp.f
2023-09-21 15:24:51 +02:00
4f78610432
Fix locks in openmp
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2023-09-20 15:16:10 +02:00
c44d624ceb
Added Jastrow parameters in EZFIO
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2023-09-19 15:26:50 +02:00
1e12eba42b
Changed how libraries are handled
2023-09-19 14:43:42 +02:00
Abdallah Ammar
d251ddfa65
added LIN & NEED for qmckl
2023-09-19 11:35:52 +02:00
AbdAmmar
6f56312ad0
Merge pull request #22 from QuantumPackage/dev-stable
...
Dev stable
2023-09-19 11:27:59 +02:00
04113adbdc
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
2023-09-18 17:58:44 +02:00
AbdAmmar
4a335102a1
OPTIM E_3e for TCSCF
2023-09-18 12:03:29 +02:00
AbdAmmar
dbaee4c859
DGEMM for noL_1e
2023-09-17 16:41:20 +02:00
AbdAmmar
06871d4041
DGEMM for noL_2e
2023-09-16 14:31:52 +02:00
AbdAmmar
babf1c0da4
noL tested for Ne and O
2023-09-16 00:28:18 +02:00
eginer
6ed31002d2
added NEED in cas tc bi
2023-09-15 12:01:18 +02:00
AbdAmmar
b26f7e7fe6
Fixed Conflict
2023-09-15 11:37:11 +02:00
AbdAmmar
bb155c0dfd
J_qmckl en & ee
2023-09-15 11:30:10 +02:00
eginer
9b4082c235
added OMP loops in H_tc_triple psi
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2023-09-15 01:06:32 +02:00
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73fc6078ca
fixed stupid bug in purely parallel spin triple excitation term
2023-09-14 19:55:41 +02:00
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14edfa839b
added full three body
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2023-09-13 18:42:50 +02:00
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6ba3f48acb
added general Slater rules
2023-09-13 18:28:52 +02:00
eginer
3f95bf40ed
tc-two-rdm broken ...
2023-09-13 12:58:26 +02:00
AbdAmmar
677b58ae61
noL dredding
2023-09-12 21:00:56 +02:00
AbdAmmar
e288c40d8b
NO: L1 & L2 added and tested
2023-09-12 16:52:58 +02:00
AbdAmmar
a88730f10f
NO-L0 V0
2023-09-12 11:57:38 +02:00
AbdAmmar
3270602419
REDUCED NB OF DGEMM IN NORMAL_OREDER TABLE
2023-09-07 21:13:57 +02:00
AbdAmmar
8739c26509
OPTIMZATIONS IN 4-ind integ
2023-09-06 21:03:22 +02:00
AbdAmmar
7076fcd202
normal order V2 FROZEN CORE
2023-09-06 19:52:53 +02:00
AbdAmmar
1f56b5d0f4
num integ grad & grad squared
2023-09-05 11:52:08 +02:00
AbdAmmar
38f8b96d41
numerical integrals: 1 shot --> blocks over r2
2023-09-04 22:27:18 +02:00
AbdAmmar
63f6404f8e
added OPENMP on 1/r12
2023-09-02 18:11:05 +02:00
AbdAmmar
90ff4af1a0
fock(3e) DGEMM
2023-09-02 17:17:55 +02:00
Abdallah Ammar
7d04a650b7
CS & OS of alpha & beta
2023-09-02 16:47:24 +02:00
eginer
2ff59e6869
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2023-09-01 11:35:54 +02:00
eginer
ff9a57c978
added some stuffs for TC-CASSCF
2023-09-01 11:35:28 +02:00
Abdallah Ammar
8f0f4d3135
alpha part: full OS
2023-09-01 10:25:12 +02:00
Abdallah Ammar
e0a11ad21d
alpha part: 1st and 2nd terms of OS
2023-09-01 09:34:54 +02:00
Abdallah Ammar
024d9019bb
F(3e) CS optim
2023-08-31 17:45:12 +02:00
Abdallah Ammar
5ca864b7b0
DGEMM for fock_3e_uhf_mo_cs: OK
2023-08-30 18:49:09 +02:00
2fe164af04
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
2023-08-30 15:21:32 +02:00
7670941650
sleep
2023-08-30 15:21:21 +02:00
Abdallah Ammar
53041958a6
opt in v_ij_u_cst_mu_j1b_an: tested
2023-08-29 19:21:54 +02:00
Abdallah Ammar
8f6df34283
minor modif
2023-08-29 14:26:07 +02:00
a398fb332b
Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable
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2023-08-22 16:00:40 +02:00
eginer
b325eb66a5
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
2023-08-22 13:56:31 +02:00
eginer
50f2fb0bfa
all gradients are OK !
2023-08-22 13:48:01 +02:00
c0b221f647
Change defaults in mo_optimization
2023-08-22 11:27:36 +02:00
c1704e7841
Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable
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2023-08-22 10:58:18 +02:00
7afc7e5fa4
OpenMP in MO optimization
2023-08-22 10:49:59 +02:00
eginer
99d856570a
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2023-08-21 17:29:17 +02:00
eginer
b2fa6b0b9c
inactive --> active gradient are OK for real !
2023-08-21 17:28:56 +02:00
f9fdd1effd
python -> python3
2023-08-21 14:54:41 +02:00
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30c238656f
Gradient for inactive-->virtual work
2023-08-21 10:06:58 +02:00
e2416a2d68
Fix openMP compilation in CCSD
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2023-08-21 10:05:48 +02:00
2201733dbe
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
2023-08-21 09:56:09 +02:00
a4d7648bb0
Fix segfault in cholesky due to array syntax
2023-08-21 09:56:07 +02:00
eginer
6b56e213d8
right two-body inactive-virtual gradients implemented
2023-08-17 18:17:46 +02:00
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0ffaf820a2
tc two rdm works for O CISD in biorthonormal basis
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2023-08-16 18:10:00 +02:00
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5dc4fb2928
naive two rdm in tc works for He in cisd and bi ortho orbitals
2023-08-16 14:06:29 +02:00
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a15055e964
optimization of one-body TC-CASSCF gradients
2023-08-10 17:26:33 +02:00
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cc20c97eda
all the one-body gradients are correct for TC-CASSCF
2023-08-10 17:07:40 +02:00
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ee2c470054
clarified the TC-CASSCF gradients
2023-08-10 15:58:31 +02:00
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1a2632c280
added condition in lccsd
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2023-08-09 16:59:47 +02:00
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0440def363
added lccsd
2023-08-09 16:23:09 +02:00
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9eba86fea0
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2023-08-07 17:41:40 +02:00
eginer
c945e027c0
fixed a bug in psi_selectors_coef
2023-08-07 16:56:10 +02:00
eginer
c6b50d5f50
found a bug in left-right coefficients in perturbation
2023-08-07 16:39:53 +02:00
cc7b97c09b
Cleaning in C
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2023-08-05 01:47:48 +02:00
bd570b19c1
fix bug restore_symmetry
2023-07-17 17:05:48 +02:00
467f756379
Optimized A1 in CCSD
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2023-07-16 20:04:17 +02:00
4ad7765127
Minor changes
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2023-07-12 18:56:13 +02:00
fba2fefb19
Moved loop
2023-07-12 18:33:18 +02:00
d4574f24d9
Reduced memory in CCSD
2023-07-12 12:34:48 +02:00
1e390d8357
Reduce memory
2023-07-11 23:50:31 +02:00
349f956e1c
Super fast cholesky
2023-07-11 22:33:43 +02:00
9e833cc476
Improve memory control
2023-07-11 22:17:40 +02:00
8c65e01eed
I/O in Cholesky
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2023-07-11 17:31:58 +02:00
64ee4eab75
Removed all vvv in CCSD
2023-07-11 15:13:01 +02:00
eginer
b3b080929b
fixed stupid bug in TC 1-RDM and one-e gradient: o-v, o-a are ok
2023-07-11 01:56:28 +02:00
d8fa7f03b0
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
2023-07-10 23:38:33 +02:00
326dbe7740
Removed vvov
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2023-07-10 23:32:43 +02:00
b4a2e9bd76
Fixed cholesky for tiny thresholds
2023-07-10 23:32:05 +02:00
eginer
8729a7ca45
inactive --> virtual one-e term gradient ok
2023-07-10 23:24:12 +02:00
44956060e7
Removed vvv arrays
2023-07-10 22:50:15 +02:00
eginer
2d383d09c6
routine htilde_mu_mat_opt_bi_ortho works
2023-07-10 18:56:01 +02:00
9ce6eb78c8
Cholesky in CCSD
2023-07-10 13:30:51 +02:00
eginer
8c4a7226cd
minor changes
2023-07-10 11:32:06 +02:00
073aef70b8
Inlined function in integrals
2023-07-07 21:54:06 +02:00
4237fa888f
Get total memory
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2023-07-07 19:05:46 +02:00
905d88529f
Reduced memory in cholesky SCF
2023-07-07 17:47:51 +02:00
e35f847341
Enabled direct integrals in Cholesky
2023-07-06 17:51:59 +02:00
a2c4a74d92
Fixed writing MOs for large sizes'
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2023-07-06 17:13:48 +02:00
e82220a6a4
Working on Cholesky CCSD
2023-07-06 02:12:42 +02:00
5a0c8de5a3
Accelerated cholesky AO-MO transformation
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2023-07-05 19:12:03 +02:00
41a369dd68
Optimized 4idx with Cholesky
2023-07-05 17:43:31 +02:00
0132eb87fe
Symmetry in cholesky
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2023-07-05 02:53:28 +02:00
94b1ae138b
Cleaning
2023-07-05 00:40:48 +02:00
119779595a
Accelerate Cholesky CCSD
2023-07-04 23:43:26 +02:00
0242e9c376
Changed formats E to ES
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2023-07-04 22:17:31 +02:00
9b0c270662
Block cholesky
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2023-07-04 10:46:05 +02:00
faf43331ed
Fix segfault in CC
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2023-07-04 01:46:49 +02:00
6a53e44e9b
Fast MKL on AMD
2023-07-04 01:43:44 +02:00
06720f3f21
integer8 in cholesky
2023-07-04 01:22:12 +02:00
837ec89f1b
Accelerate Cholesky
2023-07-03 21:04:50 +02:00
3c7a10934f
Accelerated Cholesky
2023-07-03 19:54:00 +02:00
487e85c6ae
Cholesky OK
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2023-07-03 18:19:31 +02:00
d911f4eee8
Rewrote Cholesky
2023-07-03 17:41:34 +02:00
f30ed6bf43
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
2023-07-03 13:53:20 +02:00
eginer
0b88c8d3c0
merged with Abdallah
2023-07-03 11:03:43 +02:00
AbdAmmar
923b0703bb
Merge pull request #303 from AbdAmmar/dev-stable-tc-scf
...
continuous-integration/drone/push Build is failing
Dev stable tc scf
2023-07-03 01:49:00 +02:00
AbdAmmar
f6d8f326c7
cycle tc-integ when beta=0
2023-07-03 00:47:55 +02:00
AbdAmmar
b39daa53c4
added keywords for r1 grid
2023-07-02 21:49:25 +02:00
AbdAmmar
87b05b798b
clean in PROVIDERS
2023-07-02 15:29:21 +02:00
AbdAmmar
727c70c0fa
\int dr2 phi_i(r2) phi_j(r2) u(r12) v_1b(r2)
2023-07-02 00:19:17 +02:00
eginer
07e3b199a3
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
2023-06-29 18:53:07 +02:00
e83a1f962e
Cholesky flag in CCSD
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2023-06-29 18:52:31 +02:00
eginer
4e1191c536
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
2023-06-29 18:32:27 +02:00
Emmanuel Giner LCT
d4b0312414
removed UGLY NON ASCII CHARACTERS
2023-06-29 18:31:48 +02:00
Kevin Gasperich
b593352c0f
minor fix
2023-06-28 18:34:34 -05:00
Kevin Gasperich
56d5843210
ormas bitmasks
2023-06-28 18:23:10 -05:00
Kevin Gasperich
b23b160c4e
ormas bitmask ezfio
2023-06-28 14:32:55 -05:00
AbdAmmar
bd8218a876
DUMP for TCHint added
2023-06-28 18:57:41 +02:00
eginer
041446a250
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
2023-06-28 16:10:33 +02:00
b2393ba88d
fix typo
2023-06-26 15:59:30 +02:00
AbdAmmar
6f0faaccdb
Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf
2023-06-24 18:55:45 +02:00
Abdallah Ammar
b88437b6b3
minor modif
2023-06-24 18:54:32 +02:00
AbdAmmar
49066b2125
Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf
2023-06-22 22:07:26 +02:00
Abdallah Ammar
3940eaeb78
BI-AO --> BI-MO with DGEMM
2023-06-22 22:04:57 +02:00
Abdallah Ammar
5a5071f248
fixed bug in nucl_aos
2023-06-22 18:26:52 +02:00
6881a65994
Fix possible float_of_string: 0.160099927795302-102 error
2023-06-22 13:34:36 +02:00
eginer
c3d257c7ac
added routines to rotate orbitals without touching core orbitals
2023-06-22 11:58:32 +02:00
AbdAmmar
45f7d69e70
Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf
2023-06-21 10:44:45 +02:00
AbdAmmar
466741259e
minor modif in non-sym Dav
2023-06-21 10:44:37 +02:00
AbdAmmar
fca309a5b2
Merge pull request #19 from QuantumPackage/dev-stable
...
Dev stable
2023-06-20 20:16:16 +02:00
a7cd7ef28e
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
2023-06-20 09:50:18 +02:00
Abdallah Ammar
8c2f6c9485
minor modif
2023-06-19 23:57:39 +02:00
Abdallah Ammar
2ef05d01c9
j1b_type 4/104 modif
2023-06-19 23:39:53 +02:00
eginer
1e0e06d9cd
fixed bug in bi_ort_ints/three_body_ijmk.irp.f: deallocate(tmp1) is wrong
2023-06-19 15:26:14 +02:00
eginer
b2e44beb3e
added casscf_cipsi
2023-06-18 21:42:40 +02:00
eginer
55fed4b487
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
2023-06-18 20:29:21 +02:00
eginer
71f6163c40
added some comments for normal ordering old
2023-06-18 20:28:48 +02:00
88f168724e
fix binary search (T)
2023-06-15 14:46:17 +02:00
57955fc6bd
Merge branch 'master' into dev-stable
continuous-integration/drone/push Build is failing
2023-06-15 13:31:25 +02:00
09c2b420c9
Merge branch 'dev-stable-tc-scf' into dev-stable
2023-06-15 09:24:48 +02:00
2a85050af1
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
2023-06-13 16:01:47 +02:00
a4834d0ace
Allow merge with master
2023-06-13 16:01:05 +02:00
a56644a808
remove old stuffs
2023-06-13 14:24:39 +02:00
2f246780eb
fix bug in get_excitation_general
2023-06-13 14:05:13 +02:00
4d9e28438c
Improved I/O in CCSD
continuous-integration/drone/push Build is failing
2023-06-12 14:05:36 +02:00
eginer
bb23d6a5b5
Fixed the pt_charges bug:
...
+ added the pt_charges integrals to the usual v_ne
+ added only the nuclei_pt_charge interaction to the usual nuclear_repulsion (and not the pt_charge_pt_charge interaction)
2023-06-12 13:36:01 +02:00
2f6c7e4ba0
Update test in FCI
continuous-integration/drone/push Build is failing
2023-06-11 12:19:39 +02:00
Abdallah Ammar
373c463033
Normal Ordering: Enhanced //
2023-06-10 18:09:20 +02:00
Abdallah Ammar
93adc8d6c1
no aaa //
2023-06-10 11:57:28 +02:00
caa11f20ea
Fixed singles when no beta exc
continuous-integration/drone/push Build is failing
2023-06-10 11:56:07 +02:00
Abdallah Ammar
92a72a0968
no aab //
2023-06-10 11:38:41 +02:00
Abdallah Ammar
d9921922fc
NO aba // ok
2023-06-10 11:24:06 +02:00
Abdallah Ammar
6e31ca280d
// in Norm_Ord
2023-06-10 10:42:32 +02:00
Abdallah Ammar
ba65e67216
4-idx tensors seems to be correct
2023-06-09 22:05:55 +02:00
Abdallah Ammar
22e1dcd1c4
4-idx tensors: DGEMM with tmp(N3) added
2023-06-09 21:32:13 +02:00
87f7ec0456
Merge branch 'dev-stable' into dev-stable-tc-scf
2023-06-08 17:36:06 +02:00
Abdallah Ammar
ee06ddf85e
free two (3xN_gridxMOxMO) tables in TC-CIPSI
2023-06-08 15:59:14 +02:00
Abdallah Ammar
374a88bc62
normal ordering with DGEMM: OK
2023-06-08 15:51:52 +02:00
4b9b2a2560
update ROHF F matrix with gamess parametrization
2023-06-08 10:49:06 +02:00
Abdallah Ammar
aafca191f1
normal ordering: aaa-DGEMM OK
2023-06-05 20:59:34 +02:00
