Commit Graph

Select branches

Hide Pull Requests

TApplencourt-patch-1

Ydrnan-patch-1

Ydrnan-patch-2

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

#362

#363

#364

#365

#366

#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

• 7a2e24765c Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable dev-stable eginer 2025-03-20 15:35:40 +01:00
• b1fa902513 added test_extra_basis eginer 2025-03-20 15:35:13 +01:00
• 66ce7bba22 Fixed trexio bug when $USERB is not specified Anthony Scemama 2025-03-20 15:19:26 +01:00
• 9c1f811800 Fixed representations in spherical AOs Anthony Scemama 2025-03-20 12:14:31 +01:00
• 8ca5bc68da Fix basis correction Anthony Scemama 2025-03-20 11:49:21 +01:00
• 854b917735 Fixed guess Anthony Scemama 2025-03-19 17:15:26 +01:00
• 3978c4f47f
  Merge pull request #366 from joguenzl/nao-import Anthony Scemama 2025-03-19 10:14:20 +01:00
• 120a94e3b5 Fix type joguenzl 2025-03-17 17:55:36 +01:00
• 2c73762170 Allow import of core_hamiltonian if kinetic and nuclear matrices are not provided joguenzl 2025-03-17 16:46:12 +01:00
• f3f3f3f135 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable joguenzl 2025-03-17 16:00:19 +01:00
• a4b2bea36f Further basis spoofing for NAO import joguenzl 2025-03-17 15:50:45 +01:00
• b5543cb37a Introduced ao_sphe_num Anthony Scemama 2025-03-14 22:34:49 +01:00
• aa70f6fada Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable Anthony Scemama 2025-03-14 18:11:46 +01:00
• 8ae207b343 Implemented cartesian -> spherical AO conversion Anthony Scemama 2025-03-14 18:11:37 +01:00
• d84edaad5f Fix ao_sphe_overlap Anthony Scemama 2025-03-13 14:36:24 +01:00
• 2037939abb corrected a bug in qp2/plugins/local/tuto_plugins/tuto_I/traces_one_e.irp.f eginer 2025-03-12 12:29:29 +01:00
• ffe7a8485f added direct, exchange between extra_basis and usual basis, together with a tuto in ao_extra_basis eginer 2025-03-12 12:25:09 +01:00
• 52fdf18e74 added exchange integrals eginer 2025-03-12 11:25:27 +01:00
• a6091ef989 two_e_int.irp.f is OK eginer 2025-03-12 11:18:35 +01:00
• a9a91f5a9f modified fit_1s_basis.irp.f eginer 2025-03-11 23:51:57 +01:00
• 8770bf2bf3 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable eginer 2025-03-11 18:37:12 +01:00
• 3552856ca7 working on extra_basis_int eginer 2025-03-11 18:37:00 +01:00
• 69d5811d14 Change for Powell in geom_opt Anthony Scemama 2025-03-07 15:54:55 +01:00
• ad0c807a53 Change for Powell in geom_opt Anthony Scemama 2025-03-07 15:41:18 +01:00
• 1775df957c Added geometry optimization script Anthony Scemama 2025-03-07 15:31:48 +01:00
• fa75be002a Fix irpf90 Anthony Scemama 2025-03-06 18:45:46 +01:00
• 7d940958a3 Update irpf90 Anthony Scemama 2025-03-06 18:36:40 +01:00
• 61ddf14ab9 Added average mu(r) with rho^2 Anthony Scemama 2025-02-28 18:04:16 +01:00
• bf7734deb1 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable Anthony Scemama 2025-02-28 11:42:23 +01:00
• de26e8494e Added do_mo_cholesky keyword Anthony Scemama 2025-02-28 11:39:43 +01:00
• db48267259 1/sqrt(2) in basis correction proj Anthony Scemama 2025-02-27 13:07:59 +01:00
• 7773fcaab6 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable Anthony Scemama 2025-02-26 15:26:32 +01:00
• 1d5f2f3735 Optim in 2RDM Anthony Scemama 2025-02-26 15:26:22 +01:00
• 2655f99622 Accelerated 2rdm Anthony Scemama 2025-02-26 15:14:51 +01:00
• 62c13860ba update two_rdm_routines Anthony Scemama 2025-02-26 14:42:39 +01:00
• ed1253f629 Sort indices for faster access in RDM Anthony Scemama 2025-02-25 18:09:57 +01:00
• cbad838a34 increase hard coded max rank of cholesky for ao_two_e_int Antoine MARIE 2025-02-25 16:06:01 +01:00
• d20ac13c4f Added del orbs in reorder_casscf Anthony Scemama 2025-02-18 11:55:25 +01:00
• d04232bb7b Foce ao_normalized=true for qp_create Anthony Scemama 2025-02-18 11:36:56 +01:00
• a1ff1a3efc Fixed qp_create for cc-pcvnz basis Anthony Scemama 2025-02-17 14:07:12 +01:00
• 7738a8ab81 Fixed 9a840ae Anthony Scemama 2025-02-14 12:42:49 +01:00
• ed47408948 Forgot EZFIO.cfg in ezfio_files Anthony Scemama 2025-02-14 11:26:06 +01:00
• 9a840aee7f Merge branch 'dev-stable' into trexio-convention Anthony Scemama 2025-02-14 10:37:35 +01:00
• bce68e7461 Simplified hij_cache in pt2 Anthony Scemama 2025-02-13 16:06:05 +01:00
• 96e2783d1e Add possibility of single precision cholesky vectors Anthony Scemama 2025-02-13 15:05:27 +01:00
• 70ad9f31b3 Accelerated PT2-cholesky with dgemm Anthony Scemama 2025-02-13 11:58:46 +01:00
• eb6e1d4339 Introduced qp_bug.irp.f Anthony Scemama 2025-02-13 10:23:52 +01:00
• 69b58f3680 Merge branch 'dev-stable' into trexio-convention Anthony Scemama 2025-02-12 13:28:03 +01:00
• 4a8551be15 Fixing previous commit Anthony Scemama 2025-02-12 13:26:36 +01:00
• 74d56370e8 Added 1 to unsigned shift to avoid zero index Anthony Scemama 2025-02-12 12:02:04 +01:00
• 9d2a2ee754 Introducing trexion convention Anthony Scemama 2025-02-12 12:01:04 +01:00
• e38ecc0a49 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable Anthony Scemama 2025-02-12 12:00:28 +01:00
• fe9ea75ae7 Added Spd module in OCaml Anthony Scemama 2025-02-11 19:02:00 +01:00
• ecfcd1c0dd Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable Anthony Scemama 2025-02-11 10:55:28 +01:00
• fcf8898214 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable eginer 2025-02-07 18:38:58 +01:00
• 25e98da2d6 added mo_in_r on extra grid eginer 2025-02-07 18:38:52 +01:00
• 4ecb15a727 Trying to fix Davidson in CASSCF Anthony Scemama 2025-02-06 19:17:43 +01:00
• 8975617bf2 Dgemmized hessmat_taub Anthony Scemama 2025-02-06 15:45:26 +01:00
• 410ed1d562 Fast 4idx in CASSCF Anthony Scemama 2025-02-06 14:18:02 +01:00
• 077f32836b DGEMV in mcscf_fock Anthony Scemama 2025-02-06 12:52:33 +01:00
• 4792e86e4d DGEMM in mcscf_fock Anthony Scemama 2025-02-06 12:31:31 +01:00
• 8c7184fb77 Speed up cache in integrals Anthony Scemama 2025-02-06 11:50:11 +01:00
• 6b597c5cee Optimization in CASSCF Anthony Scemama 2025-02-06 11:49:42 +01:00
• 243ee0ed14 Introduced GPU arrays Anthony Scemama 2025-02-05 13:59:37 +01:00
• 3d46cde2e4 Cleaning ccsd_spin Anthony Scemama 2025-02-05 13:35:38 +01:00
• 2586b8dc47 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable Anthony Scemama 2025-02-04 19:18:30 +01:00
• e3e874879f Introduced Cholesky in gen_spin_space Anthony Scemama 2025-02-04 18:11:47 +01:00
• 0647a9db5f Starting optimization of open-shell ccsd Anthony Scemama 2025-02-04 14:49:39 +01:00
• ed92eedc8e Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable eginer 2025-02-04 11:38:21 +01:00
• 6611722d32 put more explicit print in print_su_pbe_ot.irp.f eginer 2025-02-04 11:31:11 +01:00
• dc75f49500 Added selected MRCI module Anthony Scemama 2025-02-03 14:05:28 +01:00
• 4b9939e738 Fix qp_exc_energy.py:195: DeprecationWarning: Conversion of an array with ndim > 0 to a scalar is deprecated Anthony Scemama 2025-02-03 13:41:46 +01:00
• c285aaca49 Stabilize PT2 when expected accuracy is low Anthony Scemama 2025-01-31 17:14:49 +01:00
• e1523c4929 Removed irrelevent dependency on cholesky Anthony Scemama 2025-01-31 11:40:49 +01:00
• 3478e741a4 Updated EZFIO Anthony Scemama 2025-01-30 13:13:34 +01:00
• 7d46b5ce34 Removed ZeroMQ from AO integrals calculation Anthony Scemama 2025-01-27 16:36:35 +01:00
• d01e24c302 Fixed Pointer argument 'map' is not associated Anthony Scemama 2025-01-27 16:22:31 +01:00
• 5cc828c03f Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable Anthony Scemama 2025-01-27 13:30:53 +01:00
• d102c0f54f Fix Cholesky H2O 6-31G Anthony Scemama 2025-01-27 13:29:42 +01:00
• fb88b29614
  Merge pull request #364 from QuantumPackage/Ydrnan-patch-1 Anthony Scemama 2025-01-25 01:38:29 +01:00
• 2f67bd2a07
  Merge pull request #365 from QuantumPackage/Ydrnan-patch-2 Anthony Scemama 2025-01-25 01:37:41 +01:00
• 5a591f5240
  Fix segfault in scf Ydrnan-patch-2 Yann Damour 2025-01-24 20:13:32 +01:00
• 11b6525996
  Fix deallocation pt2_serialized Ydrnan-patch-1 Yann Damour 2025-01-24 19:08:38 +01:00
• 0c6d513bbf Implemented single precision for cholesky mo Anthony Scemama 2025-01-24 19:07:16 +01:00
• 081df88585 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable Anthony Scemama 2025-01-24 11:22:06 +01:00
• dc0851d008 print_energy uses only CI energy now Anthony Scemama 2025-01-24 11:18:07 +01:00
• 42fff288d5 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable eginer 2025-01-23 12:55:22 +01:00
• fd6807eaa5 modified mol properties with transition dipole with DFT grid eginer 2025-01-23 12:55:11 +01:00
• b9d178eb41
  Merge pull request #363 from QuantumPackage/fix-trexio Anthony Scemama 2025-01-22 14:26:44 +01:00
• ef234305e7 Fixed ao_normalization. CP2K OK Anthony Scemama 2025-01-22 11:06:53 +01:00
• db443e0a5a Put back ddot for AMD Anthony Scemama 2025-01-21 18:20:43 +01:00
• 1a5f0b3e38 Accelerated cholesky integrals in pt2 Anthony Scemama 2025-01-21 17:48:37 +01:00
• 33ff78d7b3 Fixed TREXIO norm problems Anthony Scemama 2025-01-21 16:04:20 +01:00
• 360aae7a10 Bug axes fixed Anthony Scemama 2025-01-20 19:35:24 +01:00
• 0771536f62 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable Anthony Scemama 2025-01-20 19:21:37 +01:00
• a7bf04962b Fixed size of mo_integrals_cache Anthony Scemama 2025-01-20 19:21:30 +01:00
• 1b7f92e604
  Merge pull request #362 from QuantumPackage/Ydrnan-patch-1 Anthony Scemama 2025-01-20 18:40:44 +01:00
• f05461a2bc Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable Anthony Scemama 2025-01-20 18:19:21 +01:00
• 348f606791 Provide mo...in_map -> all_mo_integrals Anthony Scemama 2025-01-20 18:03:19 +01:00
• 09f6d338e8 provide all_mo_integrals Anthony Scemama 2025-01-20 17:56:13 +01:00