Commit Graph - qp2 - IRSAMC git-repository

LCPQ/qp2

Fork 0

mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-25 04:53:32 +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

33b38b5d78 fixed generators problem for cisd in casscf Emmanuel Giner LCT 2019-07-15 15:47:48 +0200
edd2276b75 Fixed usleep Anthony Scemama 2019-07-09 17:33:44 +0200
1120d572fa Cleaning allocation of string Anthony Scemama 2019-07-09 17:18:05 +0200
d9a88399d1 Merge branch 'master' into dev Anthony Scemama 2019-07-09 17:15:41 +0200
e0b06889c8 Cleaning Anthony Scemama 2019-07-09 17:15:30 +0200
d59db449b8 www Anthony Scemama 2019-07-09 16:50:34 +0200
ee9ccde67e Update Anthony Scemama 2019-07-09 16:02:36 +0200
b5e6dc5fe4 minor chages Anthony Scemama 2019-07-09 15:44:04 +0200
26fa5a9d5e https Anthony Scemama 2019-07-09 15:43:03 +0200
a6c95879de

Merge pull request #50 from QuantumPackage/bugfix Anthony Scemama 2019-07-09 14:34:11 +0200
3763767f77 Fix bug with deterministic PT2 Anthony Scemama 2019-07-09 13:40:06 +0200
e7834fa7c5 beginning to make work Emmanuel Giner 2019-07-08 13:13:48 +0200
3f69f95275 Optimized Hessian Anthony Scemama 2019-07-06 02:17:07 +0200
970fd8837a OpenMP in Hessian Anthony Scemama 2019-07-06 01:04:50 +0200
a744bc30d4 Fast 4-idx transformation Anthony Scemama 2019-07-05 23:53:05 +0200
0336738109 Working on fast integrals Anthony Scemama 2019-07-05 18:50:22 +0200
53eb7f5531 compiles Emmanuel Giner 2019-07-05 15:48:31 +0200
b1c7c121b2 working on pert rdms Emmanuel Giner 2019-07-05 15:39:27 +0200
25b20651ba fixed compilation bugs Emmanuel Giner 2019-07-05 13:36:53 +0200
fd118fcc75 beginning to compute perturbative rdm Emmanuel Giner 2019-07-05 13:05:11 +0200
62f82b03c0 OPENMP TWO-RDM Emmanuel Giner 2019-07-05 10:31:02 +0200
e3779e3c63 bug fixed in openmp 2 rdms Emmanuel Giner 2019-07-04 18:04:43 +0200
887afe97b4 two rdm seems to work with buffer, ready for openmp Emmanuel Giner 2019-07-04 17:34:56 +0200
59aaf3806d the alpha/beta single work Emmanuel Giner 2019-07-04 16:43:08 +0200
919662ee0b beginning to rewrite two_rdm Emmanuel Giner 2019-07-04 16:16:57 +0200
a599079240 Merge branch 'casscf' into dev-lct Emmanuel Giner 2019-07-04 14:28:34 +0200
55286d7889 improvement in casscf with CISD, CISDTQ and so on Emmanuel Giner LCT 2019-07-04 00:40:02 +0200
932befb2bb Properly ordered natural MOs Anthony Scemama 2019-07-04 00:22:44 +0200
62ef1526a2 OpenMP in bielec construction Anthony Scemama 2019-07-03 21:48:01 +0200
721f5a662b OpenMP in 4idx Anthony Scemama 2019-07-03 21:38:40 +0200
1018c686a9 dgemm Anthony Scemama 2019-07-03 20:03:44 +0200
21dc0f5380 dgemm Anthony Scemama 2019-07-03 08:58:30 +0200
3967b197fa Biblio Anthony Scemama 2019-07-03 08:29:59 +0200
0c2bf90cc5 DGEMM in 4-idx natorb Anthony Scemama 2019-07-03 01:08:48 +0200
05df77ddb8 Fixed previous commit Anthony Scemama 2019-07-02 23:30:36 +0200
1db247b27e n_core -> n_core_inactive Anthony Scemama 2019-07-02 22:52:47 +0200
e69b2d6b25 Cleaning in bitmasks Anthony Scemama 2019-07-02 10:20:20 +0200
c6e59030de all states 2rdm work Emmanuel Giner LCT 2019-07-02 08:55:51 +0200
7df2c2a20c trying to do stuffs in multi state rdms Emmanuel Giner LCT 2019-07-01 18:30:23 +0200
39da8cad5b renamed two-rdm for explicit separation between all states and state average Emmanuel Giner LCT 2019-07-01 17:49:31 +0200
18ef6ab116 adding all states routines properly Emmanuel Giner LCT 2019-07-01 17:33:11 +0200
e42a4d8fc5 Minor changes Anthony Scemama 2019-07-01 17:20:09 +0200
cfaa8be875 Merge branch 'casscf' of github.com:QuantumPackage/qp2 into casscf Anthony Scemama 2019-07-01 16:31:54 +0200
3abbef9364 Merge remote-tracking branch 'origin/casscf' into dev-lct Emmanuel Giner LCT 2019-07-01 15:32:50 +0200
81e9590f86 added some missing files Emmanuel Giner LCT 2019-07-01 15:30:40 +0200
d9b9190c06 Merge branch 'dev' into casscf Anthony Scemama 2019-07-01 12:15:23 +0200
4f7eefccfd Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev Anthony Scemama 2019-07-01 12:15:04 +0200
2794b889d5 Fixed travis Anthony Scemama 2019-07-01 12:14:52 +0200
3c9728be99 comments Emmanuel Giner 2019-06-29 17:34:20 +0200
57eabff675 added documentation for the two-rdm Emmanuel Giner 2019-06-29 17:29:32 +0200
78fe995f55 getting there with active orbitals Emmanuel Giner 2019-06-28 20:45:07 +0200
de7e1f7095 added test for energy eginer 2019-06-28 16:51:16 +0200
c90c49b56c beginning to do it directly in physicist eginer 2019-06-28 15:55:32 +0200
e9724fa8c7 beginning to work on general routine for 2rdm eginer 2019-06-28 15:17:04 +0200
4445ac6c60 Merge branch 'casscf' of github.com:QuantumPackage/qp2 into casscf Anthony Scemama 2019-06-28 01:16:12 +0200
d742bdd655 Cleaning Anthony Scemama 2019-06-28 00:06:51 +0200
a4d2e39978 Minor fix Anthony Scemama 2019-06-28 00:04:12 +0200
ae3a4929b6 Using fast 2RDM s Anthony Scemama 2019-06-27 23:59:21 +0200
82bbf95fea Fixed small bugs Anthony Scemama 2019-06-27 23:46:30 +0200
92e44f53ba Fixed small bugs Anthony Scemama 2019-06-27 23:06:35 +0200
3e38912dcb indentation Anthony Scemama 2019-06-27 21:41:17 +0200
9bb66d5b3a added the RDMS Emmanuel Giner 2019-06-27 18:23:28 +0200
2ef517488c Optimized 1rdm Anthony Scemama 2019-06-26 01:43:16 +0200
a128c20afa CASSCF works Anthony Scemama 2019-06-26 00:51:47 +0200
5902f3231e Cleaned neworbs Anthony Scemama 2019-06-25 23:10:19 +0200
6531181316 More cleaning Anthony Scemama 2019-06-25 19:10:50 +0200
26be853c18 Cleaning Anthony Scemama 2019-06-25 16:46:14 +0200
328ab2dadf All programs merged. Iterations not working Anthony Scemama 2019-06-24 17:03:27 +0200
d29f82c080 CAS-CI and wdens merged Anthony Scemama 2019-06-24 16:42:16 +0200
33f070ab04 CAS-CI works Anthony Scemama 2019-06-24 15:37:09 +0200
e0ea399001 Merge branch 'casscf' of github.com:QuantumPackage/qp2 into casscf Anthony Scemama 2019-06-24 15:33:12 +0200
2f340f4841 CAS-CI with no vvvv Anthony Scemama 2019-06-24 15:32:26 +0200
ecf8e0bb96 Biblio Anthony Scemama 2019-06-24 09:08:34 +0200
03003690ed Documentation Anthony Scemama 2019-06-21 12:08:58 +0200
e6eb789ab3 Dev lcpq (#49) Anthony Scemama 2019-06-18 00:12:17 +0200
72f920e111 Update do_single_excitation Anthony Scemama 2019-06-17 19:21:01 +0200
a035f42c76 modified scan Emmanuel Giner LCT 2019-06-17 11:59:19 +0200
5d4a51d287 Merge branch 'dev-lct' of https://github.com/QuantumPackage/qp2 into dev-lct Emmanuel Giner LCT 2019-06-17 11:37:28 +0200
7bb0f7d963 working on scan Emmanuel Giner LCT 2019-06-17 11:37:15 +0200
9717223a4d Fixed beta_rs Anthony Scemama 2019-06-17 09:44:01 +0200
5cb411d364 Add energy components Anthony Scemama 2019-06-17 09:39:05 +0200
b28273ce8d Merge branch 'dev-lct' of github.com:QuantumPackage/qp2 into dev-lct Anthony Scemama 2019-06-15 00:46:29 +0200
f877b41ef5 added kinetic density Emmanuel Giner LCT 2019-06-13 19:07:01 +0200
35f7f7b773 added scan functional Emmanuel Giner LCT 2019-06-13 15:58:04 +0200
191d8ff0af Added qp_tunnel Anthony Scemama 2019-06-15 00:43:09 +0200
7cb3321152 Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev Anthony Scemama 2019-06-15 00:42:04 +0200
6479c294e8 Updated documentation Anthony Scemama 2019-06-15 00:28:29 +0200
51f81843a6 Updated documentation Anthony Scemama 2019-06-15 00:20:35 +0200
a6bff0220f added kinetic density Emmanuel Giner LCT 2019-06-13 19:07:01 +0200
244b130a72 added scan functional Emmanuel Giner LCT 2019-06-13 15:58:04 +0200
5d6a3201fe

Merge pull request #48 from QuantumPackage/master Anthony Scemama 2019-06-11 11:53:47 +0200
2026a1d11f

Merge pull request #46 from QuantumPackage/dev-lct 2.0.0 Anthony Scemama 2019-06-11 11:16:33 +0200
da0ce1e11f Added bibtex entry Anthony Scemama 2019-06-11 10:47:03 +0200
c568f0b943 Merge branch 'master' into dev-lct Emmanuel Giner LCT 2019-06-08 16:40:13 +0200
de0802a56d Merge branch 'dev-lcpq' into dev-lct Emmanuel Giner LCT 2019-06-08 16:39:38 +0200
ff4f6d1c98 modifs in ec_lyp Emmanuel Giner LCT 2019-06-08 16:39:12 +0200
231b071d78

Merge pull request #45 from QuantumPackage/dev-lcpq Anthony Scemama 2019-06-08 16:24:33 +0200
22ab996d00 Merge branch 'anbenali-Fix_Bug_ECP' Anthony Scemama 2019-06-08 15:52:55 +0200
00375418e5 Merge branch 'Fix_Bug_ECP' of https://github.com/anbenali/qp2 into anbenali-Fix_Bug_ECP Anthony Scemama 2019-06-08 15:52:33 +0200
cf4f9990bc Updated citation.ccf Anthony Scemama 2019-06-08 15:44:18 +0200