Commit Graph - qp2 - IRSAMC git-repository

LCPQ/qp2

Fork 0

mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-07 05:53:37 +01:00

Commit Graph

Select branches

Hide Pull Requests

TApplencourt-patch-1

biblio

bugfix

cleaning_dft

cleaning_kpts

csf

daily-test

dev-broken

dev-pbc

dev-spher_harm

dev-stable

dev-stable-pt-charges

dev-stable-rdm

dev-stable-tc-scf

dev-tc

features_casscf

features_kpts

features_periodic

features_spack

gh-pages

good-dev-tc

guix

kgasperich-patch-1

kgasperich-patch-2

kpts-patch-1

macos

master

torus

trexio

v1j4y-patch-2

#1

#10

#100

#101

#103

#104

#105

#106

#107

#108

#109

#11

#110

#111

#112

#113

#114

#115

#116

#117

#118

#12

#120

#121

#122

#123

#124

#125

#127

#128

#129

#13

#130

#131

#132

#133

#134

#135

#136

#137

#138

#139

#14

#140

#141

#142

#144

#145

#146

#147

#149

#15

#150

#151

#152

#153

#154

#155

#156

#157

#159

#16

#160

#161

#163

#164

#165

#166

#167

#168

#169

#17

#170

#171

#172

#173

#174

#177

#178

#179

#18

#181

#182

#183

#184

#186

#187

#188

#189

#19

#190

#191

#192

#193

#194

#195

#196

#197

#198

#199

#2

#20

#200

#201

#202

#203

#204

#205

#206

#207

#208

#209

#21

#210

#211

#215

#216

#218

#219

#22

#220

#222

#223

#225

#227

#228

#23

#230

#231

#232

#233

#234

#235

#236

#237

#238

#239

#24

#240

#242

#243

#244

#245

#246

#247

#248

#249

#25

#250

#251

#252

#253

#254

#255

#256

#257

#258

#259

#26

#260

#261

#262

#263

#264

#265

#266

#267

#268

#269

#27

#270

#271

#272

#273

#274

#275

#277

#278

#279

#28

#280

#281

#282

#283

#284

#285

#286

#287

#288

#289

#29

#290

#291

#292

#293

#294

#296

#297

#298

#3

#30

#300

#301

#302

#303

#304

#305

#307

#308

#309

#31

#310

#313

#314

#315

#316

#317

#318

#32

#320

#321

#323

#324

#325

#326

#327

#33

#336

#337

#34

#343

#344

#345

#346

#347

#348

#35

#351

#354

#355

#36

#37

#38

#39

#4

#40

#41

#42

#43

#44

#45

#46

#47

#48

#49

#5

#50

#51

#52

#53

#55

#56

#57

#58

#59

#6

#60

#61

#62

#63

#64

#65

#66

#67

#68

#69

#7

#70

#71

#72

#73

#74

#76

#77

#78

#79

#8

#80

#81

#82

#83

#84

#85

#86

#87

#88

#89

#9

#90

#91

#92

#93

#94

#98

#99

2.0.0

2.1.0

2.1.1

2.1.2

v0.0-kpts

v0.1-kpts

v0.10-kpts

v0.2-kpts

v0.3-kpts

v0.4-kpts

v0.5-kpts

v0.6-kpts

v0.7-kpts

v0.8-kpts

v0.9-kpts

v2.0.0-beta

v2.1.1

v2.2.2

90ff4af1a0 fock(3e) DGEMM AbdAmmar 2023-09-02 17:17:55 +0200
7d04a650b7 CS & OS of alpha & beta Abdallah Ammar 2023-09-02 16:47:24 +0200
2ff59e6869 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable eginer 2023-09-01 11:35:54 +0200
ff9a57c978 added some stuffs for TC-CASSCF eginer 2023-09-01 11:35:28 +0200
8f0f4d3135 alpha part: full OS Abdallah Ammar 2023-09-01 10:25:12 +0200
e0a11ad21d alpha part: 1st and 2nd terms of OS Abdallah Ammar 2023-09-01 09:34:54 +0200
024d9019bb F(3e) CS optim Abdallah Ammar 2023-08-31 17:45:12 +0200
5ca864b7b0 DGEMM for fock_3e_uhf_mo_cs: OK Abdallah Ammar 2023-08-30 18:49:09 +0200
2fe164af04 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable Anthony Scemama 2023-08-30 15:21:32 +0200
7670941650 sleep Anthony Scemama 2023-08-30 15:21:21 +0200
53041958a6 opt in v_ij_u_cst_mu_j1b_an: tested Abdallah Ammar 2023-08-29 19:21:54 +0200
8f6df34283 minor modif Abdallah Ammar 2023-08-29 14:26:07 +0200
bb80a3c2a2 Minor fix in trexio import Anthony Scemama 2023-08-25 09:37:05 +0200
a398fb332b Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable Anthony Scemama 2023-08-22 16:00:40 +0200
b325eb66a5 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable eginer 2023-08-22 13:56:31 +0200
50f2fb0bfa all gradients are OK ! eginer 2023-08-22 13:48:01 +0200
c0b221f647 Change defaults in mo_optimization Anthony Scemama 2023-08-22 11:27:36 +0200
c1704e7841 Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable Anthony Scemama 2023-08-22 10:58:18 +0200
7afc7e5fa4 OpenMP in MO optimization Anthony Scemama 2023-08-22 10:49:59 +0200
99d856570a Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable eginer 2023-08-21 17:29:17 +0200
b2fa6b0b9c inactive --> active gradient are OK for real ! eginer 2023-08-21 11:17:58 +0200
f9fdd1effd python -> python3 Anthony Scemama 2023-08-21 14:54:41 +0200
30c238656f Gradient for inactive-->virtual work eginer 2023-08-21 10:06:58 +0200
e2416a2d68 Fix openMP compilation in CCSD Anthony Scemama 2023-08-21 10:05:48 +0200
2201733dbe Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable Anthony Scemama 2023-08-21 09:56:09 +0200
a4d7648bb0 Fix segfault in cholesky due to array syntax Anthony Scemama 2023-08-21 09:56:07 +0200
6b56e213d8 right two-body inactive-virtual gradients implemented eginer 2023-08-17 18:17:46 +0200
0ffaf820a2 tc two rdm works for O CISD in biorthonormal basis eginer 2023-08-16 18:07:50 +0200
251a71ce23 erge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable eginer 2023-08-16 14:06:40 +0200
5dc4fb2928 naive two rdm in tc works for He in cisd and bi ortho orbitals eginer 2023-08-16 14:06:29 +0200
a15055e964 optimization of one-body TC-CASSCF gradients eginer 2023-08-10 17:26:33 +0200
cc20c97eda all the one-body gradients are correct for TC-CASSCF eginer 2023-08-10 17:07:40 +0200
ee2c470054 clarified the TC-CASSCF gradients eginer 2023-08-10 15:53:35 +0200
f91d776806 Merge turpan:qp2 into dev-stable Anthony Scemama 2023-08-10 08:38:19 +0200
2e458e93ba Fixing CI Anthony Scemama 2023-08-10 08:38:05 +0200
1a2632c280 added condition in lccsd eginer 2023-08-09 16:59:47 +0200
0440def363 added lccsd eginer 2023-08-09 16:23:09 +0200
9eba86fea0 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable eginer 2023-08-07 17:41:40 +0200
c945e027c0 fixed a bug in psi_selectors_coef eginer 2023-08-07 16:56:10 +0200
c6b50d5f50 found a bug in left-right coefficients in perturbation eginer 2023-08-07 16:39:53 +0200
cc7b97c09b Cleaning in C Anthony Scemama 2023-08-05 01:47:48 +0200
03b6ce807a

Merge pull request #304 from Ydrnan/dev-fix Anthony Scemama 2023-07-20 14:26:37 +0200
bd570b19c1 fix bug restore_symmetry ydamour 2023-07-17 17:05:48 +0200
467f756379 Optimized A1 in CCSD Anthony Scemama 2023-07-16 20:04:17 +0200
b102cc816a ARM perf library in parallel Anthony Scemama 2023-07-15 18:44:47 +0200
4ad7765127 Minor changes Anthony Scemama 2023-07-12 18:56:13 +0200
fba2fefb19 Moved loop Anthony Scemama 2023-07-12 18:33:18 +0200
d4574f24d9 Reduced memory in CCSD Anthony Scemama 2023-07-12 12:34:48 +0200
0aed20f53a Fixed previous commit Anthony Scemama 2023-07-12 12:04:42 +0200
3c89e9d88d Fixed qp set_file Anthony Scemama 2023-07-12 11:50:34 +0200
1e390d8357 Reduce memory Anthony Scemama 2023-07-11 23:50:31 +0200
349f956e1c Super fast cholesky Anthony Scemama 2023-07-11 22:31:51 +0200
9e833cc476 Improve memory control Anthony Scemama 2023-07-11 22:17:40 +0200
8c65e01eed I/O in Cholesky Anthony Scemama 2023-07-11 17:31:58 +0200
64ee4eab75 Removed all vvv in CCSD Anthony Scemama 2023-07-11 15:13:01 +0200
b3b080929b fixed stupid bug in TC 1-RDM and one-e gradient: o-v, o-a are ok eginer 2023-07-11 01:56:28 +0200
d8fa7f03b0 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable Anthony Scemama 2023-07-10 23:38:33 +0200
326dbe7740 Removed vvov Anthony Scemama 2023-07-10 23:32:43 +0200
b4a2e9bd76 Fixed cholesky for tiny thresholds Anthony Scemama 2023-07-10 23:32:05 +0200
8729a7ca45 inactive --> virtual one-e term gradient ok eginer 2023-07-10 23:24:12 +0200
44956060e7 Removed vvv arrays Anthony Scemama 2023-07-10 17:06:34 +0200
2d383d09c6 routine htilde_mu_mat_opt_bi_ortho works eginer 2023-07-10 12:10:53 +0200
9ce6eb78c8 Cholesky in CCSD Anthony Scemama 2023-07-10 12:40:56 +0200
8c4a7226cd minor changes eginer 2023-07-10 11:32:06 +0200
96c5734ed0 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable Anthony Scemama 2023-07-10 08:24:20 +0200
073aef70b8 Inlined function in integrals Anthony Scemama 2023-07-07 21:54:06 +0200
4237fa888f Get total memory Anthony Scemama 2023-07-07 19:05:46 +0200
905d88529f Reduced memory in cholesky SCF Anthony Scemama 2023-07-07 17:42:20 +0200
e35f847341 Enabled direct integrals in Cholesky Anthony Scemama 2023-07-06 17:51:59 +0200
a2c4a74d92 Fixed writing MOs for large sizes' Anthony Scemama 2023-07-06 16:21:37 +0200
e82220a6a4 Working on Cholesky CCSD Anthony Scemama 2023-07-06 02:12:42 +0200
5a0c8de5a3 Accelerated cholesky AO-MO transformation Anthony Scemama 2023-07-05 19:12:03 +0200
41a369dd68 Optimized 4idx with Cholesky Anthony Scemama 2023-07-05 17:43:31 +0200
a9f04cda15 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable Anthony Scemama 2023-07-05 09:16:12 +0200
9293f360d5 RELEASE_NOTES.org Anthony Scemama 2023-07-05 09:09:12 +0200
0132eb87fe Symmetry in cholesky Anthony Scemama 2023-07-05 02:40:59 +0200
94b1ae138b Cleaning Anthony Scemama 2023-07-05 00:07:46 +0200
119779595a Accelerate Cholesky CCSD Anthony Scemama 2023-07-04 23:43:26 +0200
0242e9c376 Changed formats E to ES Anthony Scemama 2023-07-04 22:17:31 +0200
9b0c270662 Block cholesky Anthony Scemama 2023-07-04 10:46:05 +0200
faf43331ed Fix segfault in CC Anthony Scemama 2023-07-04 01:46:49 +0200
6a53e44e9b Fast MKL on AMD Anthony Scemama 2023-07-04 01:43:44 +0200
06720f3f21 integer8 in cholesky Anthony Scemama 2023-07-04 01:22:12 +0200
837ec89f1b Accelerate Cholesky Anthony Scemama 2023-07-03 21:04:50 +0200
3c7a10934f Accelerated Cholesky Anthony Scemama 2023-07-03 19:54:00 +0200
487e85c6ae Cholesky OK Anthony Scemama 2023-07-03 18:19:31 +0200
d911f4eee8 Rewrote Cholesky Anthony Scemama 2023-07-03 17:41:34 +0200
f30ed6bf43 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable Anthony Scemama 2023-07-03 13:53:20 +0200
0b88c8d3c0 merged with Abdallah eginer 2023-07-03 11:03:43 +0200
676d376c8b

Merge pull request #20 from QuantumPackage/dev-stable AbdAmmar 2023-07-03 01:53:30 +0200
923b0703bb

Merge pull request #303 from AbdAmmar/dev-stable-tc-scf AbdAmmar 2023-07-03 01:49:00 +0200
67a83f767b

Merge pull request #302 from AbdAmmar/dev-stable-tc-scf dev-stable-tc-scf AbdAmmar 2023-07-03 01:33:53 +0200
f6d8f326c7 cycle tc-integ when beta=0 AbdAmmar 2023-07-03 00:47:55 +0200
b39daa53c4 added keywords for r1 grid AbdAmmar 2023-07-02 21:49:25 +0200
87b05b798b clean in PROVIDERS AbdAmmar 2023-07-02 15:29:21 +0200
727c70c0fa \int dr2 phi_i(r2) phi_j(r2) u(r12) v_1b(r2) AbdAmmar 2023-07-02 00:19:17 +0200
64d13c6cab

Merge pull request #301 from AbdAmmar/dev-stable-tc-scf AbdAmmar 2023-06-30 20:22:29 +0200
07e3b199a3 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable eginer 2023-06-29 18:53:07 +0200
e83a1f962e Cholesky flag in CCSD Anthony Scemama 2023-06-29 18:52:31 +0200
4e1191c536 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable eginer 2023-06-29 18:32:27 +0200