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

Mono Color

• 7a0194d576 Fixed problems with trexio files coming from cp2k dev-stable Anthony Scemama 2024-11-27 14:19:53 +0100
• c35278cddb Moved use_pw into ao_basis module, and ao_one_e_integrals_from_mo in mo_one_e_ints Anthony Scemama 2024-11-26 16:55:57 +0100
• 560406c1fd Removed print in trexio interface Anthony Scemama 2024-11-25 15:11:22 +0100
• 25b175df2f Fix TREXIO import problems Anthony Scemama 2024-11-25 15:08:13 +0100
• 869e45a7e5 Fixed qp_import_trexio.py Anthony Scemama 2024-11-01 10:36:32 +0100
• b68cc4ef9a qp_import_trexio.py Anthony Scemama 2024-11-01 10:30:54 +0100
• 1d4dbad7e5 Importing pseudo from trexio Anthony Scemama 2024-10-31 15:13:02 +0100
• 060f838718
  Merge pull request #355 from AbdAmmar/dev-stable AbdAmmar 2024-10-21 18:18:00 +0200
• 9071a64ce1 rm deb code from HF module AbdAmmar 2024-10-21 18:16:09 +0200
• 398ca5ceb7 fixed bug in cpx polyn multip AbdAmmar 2024-10-21 18:14:23 +0200
• 3589688254 few opt in cgtos integrals AbdAmmar 2024-10-20 11:18:28 +0200
• a38bf1bcb2 fixed bug in cpx overlap AbdAmmar 2024-10-19 23:20:37 +0200
• 60c406a659 opt in Fc_integral AbdAmmar 2024-10-19 23:12:30 +0200
• 340ed7a240
  Merge pull request #354 from AbdAmmar/dev-stable AbdAmmar 2024-10-18 20:05:46 +0200
• 7dff773ab7 Merge remote-tracking branch 'origin/dev-stable' into dev-stable AbdAmmar 2024-10-18 19:56:05 +0200
• 769b2e4a35
  Merge pull request #44 from QuantumPackage/dev-stable AbdAmmar 2024-10-18 19:52:01 +0200
• f6728533f9 fixed index-4 bug in use_pw AbdAmmar 2024-10-18 19:04:49 +0200
• ed6e77d45e Fixed assert tooth width Anthony Scemama 2024-10-18 16:52:28 +0200
• 38481ad2c0 Fix mmap when qp set_file has not been called master Anthony Scemama 2024-10-18 16:49:26 +0200
• 45481ac08e fixed pw-centering-related bug in cGTOs kinetic integrals AbdAmmar 2024-10-18 13:42:51 +0200
• d77f48b63c Removed hij_cache giving wrong PT2 Anthony Scemama 2024-10-18 13:22:19 +0200
• 4da6a2aea0 fixed bug in cGTOS overlaps AbdAmmar 2024-10-18 09:50:39 +0200
• fda1d77d9d fix mo_map_size Anthony Scemama 2024-10-17 19:29:47 +0200
• ff63afa797 working on maney center problem in cgtos AbdAmmar 2024-10-17 19:14:22 +0200
• 8669b46de1 improv cpx erf calculation AbdAmmar 2024-10-17 00:25:02 +0200
• 078163f900
  Merge pull request #43 from QuantumPackage/dev-stable AbdAmmar 2024-10-16 17:58:20 +0200
• 48b4a8d1e2 Fixes #353: allows more than 2 TB machines Anthony Scemama 2024-10-16 15:05:32 +0200
• ecd6471aae Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable Anthony Scemama 2024-10-16 14:57:17 +0200
• 6fed07bde6 Add explicit dependence of psi_coef to psi_det for safety Anthony Scemama 2024-10-16 14:57:07 +0200
• 53564e88eb added primitive-normalizat of cGTOs Abdallah Ammar 2024-10-15 18:32:01 +0200
• 87ca169dcd Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable Abdallah Ammar 2024-10-15 18:05:20 +0200
• de365195c3 fixed conjg bug in cgtos integ Abdallah Ammar 2024-10-15 18:05:17 +0200
• f847686387 Merge branch 'master' into dev-stable Anthony Scemama 2024-10-15 17:43:26 +0200
• f47c517c17
  Merge pull request #351 from QuantumPackage/scemama-patch-1 Anthony Scemama 2024-10-15 17:42:35 +0200
• 233297b95e
  Add singularity in readme Anthony Scemama 2024-10-15 17:42:20 +0200
• 067faae6ab
  Update README.rst in ao_basis AbdAmmar 2024-10-15 01:09:49 +0200
• b6a3dc1e29
  Merge pull request #42 from QuantumPackage/dev-stable AbdAmmar 2024-10-15 00:30:22 +0200
• 600326e975
  Merge branch 'dev-stable' into dev-stable AbdAmmar 2024-10-15 00:30:08 +0200
• 5f50525d36 added 2e-integ for general cGTOs AbdAmmar 2024-10-14 23:52:17 +0200
• 7aafe6c132 added Coulomb integ for general cGTOs AbdAmmar 2024-10-14 19:11:43 +0200
• 9407a6c7a9 added Kinetic integ for general cGTOs AbdAmmar 2024-10-14 16:36:23 +0200
• fd51b73310 added Overlap for general cGTOs AbdAmmar 2024-10-14 15:57:52 +0200
• 6edaaef524 cosgtos -> cgtos AbdAmmar 2024-10-14 13:36:09 +0200
• cd3c0cb1a9 improv cpx erf AbdAmmar 2024-10-13 01:33:24 +0200
• 23a242052d few opt in cGTOs AbdAmmar 2024-10-12 16:44:41 +0200
• b7e0ae621a Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable Anthony Scemama 2024-10-11 15:43:11 +0200
• 1772a78f95 Removed do_direct_integrals in ezfio Anthony Scemama 2024-10-11 15:36:08 +0200
• ac171d49f6 saving on lcpq-cluster AbdAmmar 2024-10-09 11:17:12 +0200
• 2b6ca938c8
  Merge pull request #41 from QuantumPackage/dev-stable AbdAmmar 2024-10-09 10:54:10 +0200
• 68ed788645 few optim in cplx Boys fct Abdallah Ammar 2024-10-09 10:49:31 +0200
• 7f57051739 Fixed cplx Boys fct for real arguments Abdallah Ammar 2024-10-09 01:07:57 +0200
• 1f1321c962 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable Abdallah Ammar 2024-10-06 13:22:11 +0200
• 5528968287 Qmckl TC JAstrow: jast -> j2e Abdallah Ammar 2024-10-06 13:13:56 +0200
• c077dcbb0f Qmckl TC JAstrow: jast -> j2e Abdallah Ammar 2024-10-06 13:13:56 +0200
• 869b2b5ac1 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable Anthony Scemama 2024-10-05 00:03:26 +0200
• b3930d977a Improvements to read cholesky integrals from a trexio file Anthony Scemama 2024-10-04 21:52:05 +0200
• 9750ade130 fixed conflict in fock_matrix file torus Abdallah Ammar 2024-09-28 13:56:40 +0200
• a894986631 abort if cc_update_method is unknown Ydrnan 2024-09-28 12:01:53 +0200
• 14a970a819 fix ccsd allocation by properly doing the i32 to i64 conversion Ydrnan 2024-09-28 12:00:25 +0200
• 13ae95fac5 Less prints in truncate_wf Anthony Scemama 2024-09-27 16:25:10 +0200
• 44bfee0c6b Restored print_energy Anthony Scemama 2024-09-27 16:14:45 +0200
• 682c408ae9 Set restore_symmetry and nullify to 10^-15 Ydrnan 2024-09-27 16:07:25 +0200
• cd65662fe2 Fix 1 -> 1.d0 in CCSD DIIS Ydrnan 2024-09-27 15:39:01 +0200
• efcd7420ba Precision in HF energy Ydrnan 2024-09-27 15:38:14 +0200
• 4f8e5e76bb Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable Anthony Scemama 2024-09-27 14:38:13 +0200
• 0570465788 Improve precision in ref_bitmask_energy Anthony Scemama 2024-09-27 14:37:54 +0200
• 7683786d11 Add --args to gdb when -p gdb is used Anthony Scemama 2024-09-27 14:15:48 +0200
• cc4944ce48
  Merge pull request #348 from QuantumPackage/Ydrnan-patch-1 Yann Damour 2024-09-27 13:13:04 +0200
• fead36245c
  Typo qpsh.rst Yann Damour 2024-09-27 10:06:26 +0200
• 775cfa66d7 Set default of distributed_davidson to false Anthony Scemama 2024-09-26 19:27:44 +0200
• 05ae2f2405 Improve mmap in davidson Anthony Scemama 2024-09-26 19:26:16 +0200
• 0b3b62aec8 Can't improve davidsion with storage Anthony Scemama 2024-09-26 19:02:59 +0200
• db29e0048a Working on compute_singles Anthony Scemama 2024-09-26 16:21:04 +0200
• 4c4c65581a Improve mmap interface Anthony Scemama 2024-09-25 11:11:55 +0200
• ad3e0d7268 Merge branch 'dev-stable' into torus Abdallah Ammar 2024-09-23 15:16:56 +0200
• 360ac7b128
  Merge pull request #347 from antoine-marie/overlap Anthony Scemama 2024-09-20 16:09:11 +0200
• e9c900fe00 add dgemm in max overlap Antoine Marie 2024-09-19 16:20:54 +0200
• f77a2a584f Merge branch 'dev-stable' Anthony Scemama 2024-09-18 17:07:04 +0200
• fed372d523 Fix GPU interface Anthony Scemama 2024-09-18 17:04:47 +0200
• d8192df0ca Add rm -f in uninstall plugin Anthony Scemama 2024-09-18 16:44:33 +0200
• b68fe9feb2 add maximum overlap method in hartree fock Antoine Marie 2024-09-18 09:43:11 +0200
• df01997603 Add possibility to use spherical trexio files Anthony Scemama 2024-09-13 13:37:47 +0200
• 151b1c5e68
  Merge pull request #346 from QuantumPackage/dev-stable Anthony Scemama 2024-09-09 12:51:00 +0200
• 9a284e7fcf fixed dependencies in jastrow and mu_of_r eginer 2024-09-09 12:23:18 +0200
• acd2997217 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable eginer 2024-09-09 12:10:46 +0200
• 86cc1690e3 fixed mu_of_r NEED eginer 2024-09-09 12:00:24 +0200
• d07fb685cd added mu_of_r.irp.f eginer 2024-09-09 12:00:24 +0200
• 316d81e8cf fixed termination bug in cholesky for small basis eginer 2024-09-09 11:49:19 +0200
• 869efdd077 new jpsiking is working on He eginer 2024-09-08 19:14:15 +0200
• 974a4977ac starting jpsiking eginer 2024-09-08 18:45:15 +0200
• d9cd6e2b37 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable eginer 2024-09-05 22:02:20 +0200
• 1221d48395 failure attempts in mu(r) eginer 2024-09-05 22:01:22 +0200
• 9ea46e4b42
  Merge pull request #345 from Ydrnan/dev-stable-properties Yann Damour 2024-09-05 11:25:48 +0200
• aa213eacf9 fix transition numbering ydamour 2024-09-05 11:00:01 +0200
• 9c459583bd added torus modif in 2e-integrals Abdallah Ammar 2024-08-31 20:30:48 +0200
• 5d96362250 NAI + KI added Abdallah Ammar 2024-08-31 17:47:06 +0200
• 01331ff512
  Merge pull request #344 from AbdAmmar/dev-stable AbdAmmar 2024-08-27 15:36:21 +0200
• 07c4db5ae0
  Merge pull request #40 from QuantumPackage/dev-stable AbdAmmar 2024-08-27 15:25:04 +0200
• 65bef0b266 new attempt of mu(r) eginer 2024-08-27 15:24:46 +0200
• 674635c057 remove double counting of nuclear repulsion Abdallah Ammar 2024-08-27 15:23:42 +0200