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

8a7d12efdf Fixed Anthony Scemama 2019-12-17 11:36:10 +0100
172e245543 Fixed parallel selection with a huge nb of slaves Anthony Scemama 2019-12-17 11:27:35 +0100
0b2fe07290 New selection scheme with SA, variance and rPT2 Anthony Scemama 2019-12-17 10:54:03 +0100
a459a4ff45 Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev Anthony Scemama 2019-12-10 14:57:31 +0100
b9800fb00f Added AMD Rome config file Anthony Scemama 2019-12-10 14:57:01 +0100
f65b7c0ead minor name change Kevin Gasperich 2019-12-09 12:16:48 -0600
15ab29206c Fixed type conversions Anthony Scemama 2019-12-03 00:15:01 +0100
ff209ff451 Fixed OCaml Anthony Scemama 2019-12-02 23:53:10 +0100
eb3a8a679c Working on periodic Anthony Scemama 2019-12-02 19:25:35 +0100
46d61b4117 Added imaginary EZFIO arrays for one-e Anthony Scemama 2019-12-02 18:18:30 +0100
6d064b9bf0 Added ao_one_e_ints_periodic Anthony Scemama 2019-12-02 16:20:11 +0100
2f3ce3d59a Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev Anthony Scemama 2019-12-02 15:01:42 +0100
4dde03bf38 Allow negative charges in qp_create_ezfio Anthony Scemama 2019-11-26 14:27:48 +0100
cc5543d5bf Dynamic Davidson threshold Anthony Scemama 2019-11-26 10:22:07 +0100
fe56579ae4 Safe lapack calls with int32 Anthony Scemama 2019-11-21 09:56:30 +0100
4fa043f9af print Anthony Scemama 2019-11-20 16:47:41 +0100
98857368ee

Merge pull request #71 from QuantumPackage/bugfix Anthony Scemama 2019-11-19 20:54:03 +0100
b9c828b6a1 Merge branch 'bugfix' into dev Anthony Scemama 2019-11-19 19:02:53 +0100
9a149e4cfb Fixed selection weight on slaves Anthony Scemama 2019-11-19 18:55:21 +0100
35e8e70a1f removed warnings in ocaml Anthony Scemama 2019-11-19 18:17:50 +0100
8185c9420e Merge branch 'master' into dev Anthony Scemama 2019-11-19 18:07:59 +0100
55736addf2 Update tests Anthony Scemama 2019-11-19 18:07:51 +0100
ed25bf565c Merge branch 'mmap' into dev Anthony Scemama 2019-11-19 18:05:17 +0100
68e2173a68 Merge branch 'master' into dev Anthony Scemama 2019-11-19 17:57:21 +0100
2e600b5737 Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev Anthony Scemama 2019-11-19 17:56:51 +0100
bca317a415 Optimizations Anthony Scemama 2019-11-19 00:07:21 +0100
08d197ebbb Optimizations Anthony Scemama 2019-11-18 20:06:05 +0100
0f8ea82d68 Don't recompute 1st Davidson iteration Anthony Scemama 2019-11-18 13:21:51 +0100
328672f6be Comments Anthony Scemama 2019-10-30 15:28:46 +0100
4087f1ebbc Update fci tests Anthony Scemama 2019-10-29 17:53:40 +0100
35f7b26ec5 Fixed bug in get_d0 Anthony Scemama 2019-10-29 12:13:14 +0100
7237e885c3 Removed debbuging code Anthony Scemama 2019-10-29 01:26:34 +0100
b7fc1b94a6 Fixed bug in singles Anthony Scemama 2019-10-29 01:22:42 +0100
ecd1e840b5 working on some bugs for pert 2rdm features_casscf Emmanuel Giner LCT 2019-10-29 00:55:04 +0100
53242a66b7 perturbative rdm gives an error of 1 percent with respect to the pt2 Emmanuel Giner LCT 2019-10-28 23:43:18 +0100
634aa4d7a3

Update README.md Anthony Scemama 2019-10-28 19:20:02 +0100
ced612bd06 Shortened file names 2.1.0 Anthony Scemama 2019-10-28 18:24:48 +0100
d516a57650

Merge pull request #70 from QuantumPackage/dev-lct Anthony Scemama 2019-10-28 17:57:28 +0100
294cd677f1 added EZFIO.cfg and test file for casscf Emmanuel Giner LCT 2019-10-28 16:11:23 +0100
50d972923c Merge branch 'dev-lct' of https://github.com/QuantumPackage/qp2 into dev-lct Emmanuel Giner LCT 2019-10-28 16:08:55 +0100
6fb14f05a7 added EZFIO.cfg Emmanuel Giner LCT 2019-10-28 16:08:37 +0100
d80e36961b working on perturbative rdm Emmanuel Giner LCT 2019-10-28 16:07:44 +0100
d00f55c28a Update EZFIO Anthony Scemama 2019-10-27 23:48:25 +0100
893ee6b654 pert 2rdm work for the Li atom with HF Emmanuel Giner LCT 2019-10-26 17:05:16 +0200
2bda93a97b pert 2 rdm works for a single determinant Emmanuel Giner LCT 2019-10-26 16:20:43 +0200
b470cb6c1e state average works Emmanuel Giner LCT 2019-10-25 17:31:09 +0200
65a5b87a43 put the correct weight in the 2RDM Emmanuel Giner LCT 2019-10-25 01:30:30 +0200
4257399ca9 Compatibility with EZFIO v1.6.0 Emmanuel Giner LCT 2019-10-24 21:41:54 +0200
9ba571a910 removed generators bitmaks, and casscf with not continuous orbital windows is working Emmanuel Giner LCT 2019-10-24 18:53:02 +0200
40239f100c Merge alors Emmanuel Giner LCT 2019-10-24 13:55:38 +0200
502e787323 added general svd for new mo Emmanuel Giner LCT 2019-10-24 13:44:40 +0200
7793832613 tunning the neworbs Emmanuel Giner 2019-10-23 02:50:11 +0200
99a3071489 the casscf adapts Emmanuel Giner 2019-10-23 02:42:17 +0200
b7992a11a9 working ... eginer 2019-10-23 00:11:55 +0200
0b6bc9abc1 not much of improvements ... eginer 2019-10-22 20:22:54 +0200
713ef176a1 natural orbitals of the super_ci works eginer 2019-10-22 20:00:19 +0200
ecc9faa0b9 super_ci density matrix seems to work eginer 2019-10-22 19:39:49 +0200
c518296711 Merge branch 'casscf_good' into features_casscf eginer 2019-10-22 19:01:44 +0200
4c69e8fd00 modified core_inact dimension eginer 2019-10-22 19:01:31 +0200
fb73acf38d super_ci dm not working eginer 2019-10-22 18:56:26 +0200
d1145b48db added swap_orb.irp.f eginer 2019-10-22 14:18:25 +0200
7df04ab04e removed useless files in casscf eginer 2019-10-22 10:39:27 +0200
9c1932eb04 fixed casscf eginer 2019-10-21 19:35:08 +0200
6a41ec1da4 casscf really good eginer 2019-10-21 19:19:26 +0200
be7cfe2d88 Merge branch 'master' into dev Anthony Scemama 2019-10-21 17:41:05 +0200
e61cf32ea3 Force GCC for dependencies Anthony Scemama 2019-10-21 17:40:54 +0200
e3cbde9ac8 merge alors Emmanuel Giner LCT 2019-10-21 17:35:48 +0200
37a295eec1 Merge branch 'dev-lct' of https://github.com/QuantumPackage/qp2 into dev-lct Emmanuel Giner LCT 2019-10-21 17:33:04 +0200
68fa6c332e minor modifs Emmanuel Giner LCT 2019-10-21 17:32:38 +0200
cebc19a601

Merge Master (#69) Anthony Scemama 2019-10-21 16:45:00 +0200
af01bbe2d5

Merge branch 'dev-lct' into master Anthony Scemama 2019-10-21 15:06:09 +0200
1bf836d4a3

Bugfix (#67) Anthony Scemama 2019-10-21 15:00:36 +0200
c8530a5dc6 Fix IRPF90 Path Anthony Scemama 2019-10-21 14:32:25 +0200
8732c21765 Fix IRPF90 Path Anthony Scemama 2019-10-21 14:32:17 +0200
280ad99c79

Merge branch 'master' into bugfix Anthony Scemama 2019-10-21 14:14:45 +0200
9ef3e904de Merge branch 'bugfix' of github.com:QuantumPackage/qp2 into bugfix Anthony Scemama 2019-10-21 14:13:32 +0200
924d505d17 Use irpf90 v1.7.6 Anthony Scemama 2019-10-21 14:11:47 +0200
304c682a60

Biblio (#66) Anthony Scemama 2019-10-17 23:50:42 +0200
df55cb7024

Merge branch 'master' into biblio Anthony Scemama 2019-10-17 23:49:47 +0200
0f2e28f773 Published Anthony Scemama 2019-10-17 23:39:23 +0200
0444c8daae Merge branch 'master' into biblio Anthony Scemama 2019-10-17 23:38:21 +0200
4f332ee494

Fixed 6-31G and quickstart (#65) Anthony Scemama 2019-10-01 10:38:29 +0200
921edf36b1 Merge branch 'master' into bugfix Anthony Scemama 2019-10-01 09:46:21 +0200
bfe52ed56f fixed bug in HF_exchange Emmanuel Giner LCT 2019-09-26 17:03:47 +0200
d91de1bc2b Bug in quickstart Anthony Scemama 2019-09-26 12:48:43 +0200
9f6cedde85 Fixed 6-31 basis sets Anthony Scemama 2019-09-26 11:00:31 +0200
c8cd161162 trying to fix the casscf Emmanuel Giner LCT 2019-09-18 13:55:16 +0200
2d61610022

Biblio (#64) Anthony Scemama 2019-09-10 16:49:08 +0200
ca5c0b573b Merge branch 'biblio' of github.com:QuantumPackage/qp2 into biblio Anthony Scemama 2019-09-10 16:48:29 +0200
a4b8ab668e 2 papers Anthony Scemama 2019-09-10 16:47:50 +0200
0c81adfd51 Merge branch 'master' into biblio Anthony Scemama 2019-09-10 16:43:17 +0200
618d4ca8b3

Merge pull request #63 from QuantumPackage/bugfix Anthony Scemama 2019-09-02 17:54:23 +0200
6d9cb6ea05

Merge branch 'master' into bugfix Anthony Scemama 2019-09-02 17:25:53 +0200
5efd47339a Checking number of electrons in MOs Anthony Scemama 2019-09-02 15:55:44 +0200
2b0f3282f8

Biblio (#62) Anthony Scemama 2019-09-02 10:12:09 +0200
a68c5e817f

Merge branch 'master' into biblio Anthony Scemama 2019-09-02 10:11:41 +0200
74730032ca Fixed Pierre Francois Anthony Scemama 2019-09-02 10:09:12 +0200
2e32cd2267 changed some radiis for DFT Emmanuel Giner LCT 2019-08-30 20:00:29 +0200
879a83f1f7 Merge branch 'dev-lct' of https://github.com/QuantumPackage/qp2 into dev-lct Emmanuel Giner LCT 2019-08-30 16:31:17 +0200
bee191ee28 working on casscf Emmanuel Giner LCT 2019-08-30 16:30:50 +0200