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

012a819257 modified automatic functionals Emmanuel Giner 2019-03-06 16:46:00 +0100
81bc60eb58

Merge develop-toto and manus (#12) Anthony Scemama 2019-03-06 14:12:55 +0100
7c20d35d63

Merge branch 'develop' into develop-toto Anthony Scemama 2019-03-06 13:09:29 +0100
e80d5a465a Fixed some of the documentation errors Anthony Scemama 2019-03-06 13:06:24 +0100
f6a49cafa1 In sync with manus Anthony Scemama 2019-03-06 12:50:18 +0100
7fc4ba8c74 Merge toto Anthony Scemama 2019-03-06 12:47:01 +0100
511a9c5a8f Improved molden module Anthony Scemama 2019-03-06 12:30:23 +0100
b3a4dc8867 Merge branch 'develop' into develop-manus Anthony Scemama 2019-03-06 12:22:17 +0100
a8755d5229 Frozen core for heavy atoms Anthony Scemama 2019-03-06 09:49:51 +0100
e75c018ace fixed the new functionals Emmanuel Giner 2019-03-05 16:28:14 +0100
ffdcc00083 fixed configure Emmanuel Giner 2019-03-04 19:30:59 +0100
b115d2014c finished the automatic addition of functionals Emmanuel Giner 2019-03-04 19:11:56 +0100
6ec2a81df1 removed prints eginer 2019-03-04 18:59:12 +0100
1fe7a18752 rs_ks_scf and ks_scf compiles with the automatic handling of functionals eginer 2019-03-04 18:55:32 +0100
347e918a4a Add print_ci_vector in tools (#11) Anthony Scemama 2019-03-04 17:40:50 +0100
cce6df7c6e renamed lower case for LDA and PBE eginer 2019-03-04 15:50:02 +0100
6c62db47ed minor modifs eginer 2019-03-04 15:09:34 +0100
78a140c579 modifying functionals Emmanuel Giner 2019-03-04 15:03:15 +0100
c349733afc merged minor modifs Emmanuel Giner 2019-03-04 14:55:19 +0100
7ca6381730 minor modifs in ref_bitmask.irp.f Emmanuel Giner 2019-03-04 14:51:23 +0100
94bacff2d0 Merge branch 'rPT2' into develop-manus Barthélémy Pradines 2019-03-04 14:30:48 +0100
3a5bdc911d modified e_xc_general.irp.f Barthélémy Pradines 2019-03-04 14:30:37 +0100
d36a04547a Removed Core in taskserver Anthony Scemama 2019-03-04 13:02:21 +0100
eb89f5b227 Cleaned qp_set_mo_class.ml Anthony Scemama 2019-03-04 11:56:48 +0100
38df6c165c fixed automatization of functionals Barthélémy Pradines 2019-03-01 15:57:05 +0100
d59a43044b merging Barthélémy Pradines 2019-03-01 14:18:48 +0100
e5a07b2820 merging Barthélémy Pradines 2019-03-01 14:18:13 +0100
5fcf1e6008 merging Barthélémy Pradines 2019-03-01 14:15:58 +0100
cec440422b modified gfortran_debug.cfg Barthélémy Pradines 2019-03-01 14:07:17 +0100
b95ebd0472 Documentation Anthony Scemama 2019-02-27 11:29:15 +0100
0e7dffecbb some modifs Emmanuel Giner 2019-02-27 00:37:43 +0100
25830f5fed Added print_ci_vector Anthony Scemama 2019-02-25 10:04:30 +0100
49e9488f62

Develop (#10) Anthony Scemama 2019-02-22 19:19:58 +0100
ca4f8ebdca

Fixed energies of non-expected s2 (#9) Anthony Scemama 2019-02-22 17:59:19 +0100
11edf7d13e Fixed travis Anthony Scemama 2019-02-22 16:44:48 +0100
7551045e9d Moved diag_algorithm in Davdison Anthony Scemama 2019-02-22 15:13:58 +0100
278f15d091 Fixed energies of non-expected s2 Anthony Scemama 2019-02-22 14:28:41 +0100
cc5493dd3c Documentation Anthony Scemama 2019-02-21 14:35:01 +0100
8302369931 Scripting for functionals Anthony Scemama 2019-02-21 12:05:11 +0100
53bfff8beb Fixed plugins Anthony Scemama 2019-02-21 11:18:11 +0100
f5ecf72f5c

Develop manus (#8) Anthony Scemama 2019-02-21 10:50:02 +0100
acf153a84e updated cipsi Emmanuel Giner 2019-02-21 10:41:25 +0100
fd0e1427c4 Comment Anthony Scemama 2019-02-21 10:38:59 +0100
cc21e47348

Update quickstart.rst Anthony Scemama 2019-02-21 10:37:04 +0100
2435af3e45

Update quickstart.rst Anthony Scemama 2019-02-21 10:36:06 +0100
ec94d7f4ef

Update links.rst Anthony Scemama 2019-02-21 10:18:26 +0100
23f4b8087c

Update e_xc_new_func.irp.f Anthony Scemama 2019-02-21 10:05:57 +0100
0172523e59

Update README.rst Anthony Scemama 2019-02-21 10:04:56 +0100
2783eabec3

Merge branch 'develop' into develop-manus Anthony Scemama 2019-02-21 09:33:21 +0100
c702cd64c7

Merge branch 'master' into develop-manus Anthony Scemama 2019-02-21 09:28:50 +0100
9e3648a28d merge with develop Barthélémy Pradines 2019-02-20 11:48:01 +0100
4ddc9af49f modified printing for rpt2 Barthélémy Pradines 2019-02-20 11:44:06 +0100
e347ea6303 Fixed bug with zero beta electrons Anthony Scemama 2019-02-20 11:24:38 +0100
ee20f8ede1 bug fixed by peter eginer 2019-02-18 15:11:17 +0100
f6e5b4aeef

Delete mo_energy_expval.irp.broken Anthony Scemama 2019-02-18 15:05:38 +0100
667ad773f9 Comments in selection Anthony Scemama 2019-02-14 23:13:23 +0100
1e35816a61 merged eginer 2019-02-11 21:03:44 +0100
598cae71cf fixed the vxc smashed for pbe sr and normal eginer 2019-02-11 21:02:02 +0100
f618ae125a fixed potential pbe eginer 2019-02-11 20:30:20 +0100
025ecdf405 trying to improve sr PBE eginer 2019-02-11 19:38:31 +0100
0e530b9ad3 improved pot pbe eginer 2019-02-11 18:39:43 +0100
a298349f8a fixed DFT potential for n_states gt 1 eginer 2019-02-11 17:04:44 +0100
bdb1a76855 Merge branch 'master' of https://github.com/QuantumPackage/qp2 eginer 2019-02-11 15:52:59 +0100
5839f66aad modif TODO eginer 2019-02-11 15:52:49 +0100
0aa10ac979 Fixed completion in qp_create Anthony Scemama 2019-02-11 10:45:16 +0100
407ab27ff2 Added variance_max Anthony Scemama 2019-02-11 10:44:52 +0100
d82042182a Typos Anthony Scemama 2019-02-08 09:43:56 +0100
7ea7b9e5d2 Tutorials Anthony Scemama 2019-02-07 10:03:34 +0100
ee63bd019d Doc Anthony Scemama 2019-02-06 18:24:51 +0100
f1fe33a8fb improved qp_e_conv_fci eginer 2019-02-06 18:22:08 +0100
e11b04e519 Added gmp installation in configure Anthony Scemama 2019-02-06 18:12:13 +0100
1097b4489b Thesis Yann Anthony Scemama 2019-02-06 17:41:34 +0100
489f9bd969 Fixed hf_energy Anthony Scemama 2019-02-06 16:49:32 +0100
c3aa9dbe3b Merge branch 'master' into develop eginer 2019-02-06 15:30:18 +0100
977ccbad29 merge eginer 2019-02-06 15:29:28 +0100
4759309d11 Merge branch 'develop' of https://github.com/QuantumPackage/qp2 into develop eginer 2019-02-06 15:27:59 +0100
2016edd734 Added test Anthony Scemama 2019-02-05 22:15:29 +0100
a7e36d8a70 Docs Anthony Scemama 2019-02-05 18:54:52 +0100
58569af542 Merge remote-tracking branch 'origin/master' Anthony Scemama 2019-02-05 18:52:45 +0100
9babb038dc Fixed davidson ZMQ termination Anthony Scemama 2019-02-05 18:44:03 +0100
5a8a4fb37e Fixed wrong Assert Anthony Scemama 2019-02-05 18:31:11 +0100
0a71ad75e7 Video FCI Anthony Scemama 2019-02-05 17:07:20 +0100
379f5c71a2 Video FCI Anthony Scemama 2019-02-05 16:57:51 +0100
aeca459c19 Fixed Anthony Scemama 2019-02-05 16:55:58 +0100
52ed9d38aa post Anthony Scemama 2019-02-05 16:53:36 +0100
79ec39e324 Tutorials page Anthony Scemama 2019-02-05 16:48:17 +0100
14f7910ec5 Update Manu Anthony Scemama 2019-02-05 16:34:24 +0100
92662b692c Update Manu Anthony Scemama 2019-02-05 16:32:59 +0100
e7267463c8 Fixed u0Hu0 Anthony Scemama 2019-02-05 12:02:50 +0100
ae4d4acdd7

Bug Fixes (#5) Anthony Scemama 2019-02-05 00:22:59 +0100
60255980e9 Mono -> Single Anthony Scemama 2019-02-04 23:51:09 +0100
37fe028626 Fixed travis Anthony Scemama 2019-02-04 23:23:08 +0100
6ffdccb26d added source/programmers_guide/new_ks.rst eginer 2019-02-04 19:43:39 +0100
75b50cf4d6 Fixed Travis Anthony Scemama 2019-02-04 19:33:15 +0100
54c4b15324 Merge branch 'develop' of github.com:QuantumPackage/qp2 into develop Anthony Scemama 2019-02-04 18:29:02 +0100
acab743773 Distributed only when Ndet > 100 000 Anthony Scemama 2019-02-04 18:21:21 +0100
44b9318bae added README.rst in new_functionals eginer 2019-02-04 16:13:42 +0100
915217bc15 Merge branch 'develop' of github.com:QuantumPackage/qp2 into develop Anthony Scemama 2019-02-04 15:43:42 +0100
ba3c3ab7e1 Merge branch 'develop' of https://github.com/QuantumPackage/qp2 into develop Anthony Scemama 2019-02-04 15:40:32 +0100
f37f7ae87a Removed SOP as default Anthony Scemama 2019-02-04 14:43:30 +0100