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TApplencourt-patch-1

biblio

bugfix

cleaning_dft

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csf

daily-test

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dev-stable

dev-stable-pt-charges

dev-stable-rdm

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dev-tc

features_casscf

features_kpts

features_periodic

features_spack

gh-pages

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guix

kgasperich-patch-1

kgasperich-patch-2

kpts-patch-1

macos

master

torus

trexio

v1j4y-patch-2

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2.0.0

2.1.0

2.1.1

2.1.2

v0.0-kpts

v0.1-kpts

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v0.9-kpts

v2.0.0-beta

v2.1.1

v2.2.2

83d8ba91a8 debug printing Kevin Gasperich 2020-02-19 12:14:16 -0600
a81152ad7f fixed ao to mo 3idx transformation Kevin Gasperich 2020-02-19 12:13:24 -0600
727ab502c5 working on 3idx mo ints Kevin Gasperich 2020-02-18 18:32:47 -0600
1c09b7dcbc converter cleanup Kevin Gasperich 2020-02-18 15:34:55 -0600
b3390f2fa3 cleanup Kevin Gasperich 2020-02-18 14:20:49 -0600
02c6539daa fixed problem with iterating over unique 2-electron integrals Kevin Gasperich 2020-02-18 14:11:22 -0600
f10e52937d

Merge pull request #85 from QuantumPackage/master Anthony Scemama 2020-02-18 19:27:55 +0100
3c0ef34836 ao 3idx testing Kevin Gasperich 2020-02-18 10:50:00 -0600
8794296f37 updated converters and fixed ao df ints Kevin Gasperich 2020-02-17 16:16:46 -0600
03d2781789

Merge pull request #84 from QuantumPackage/master Anthony Scemama 2020-02-17 12:41:27 -0600
cf906395fb

Merge pull request #83 from QuantumPackage/bugfix 2.1.1 Anthony Scemama 2020-02-17 07:10:29 -0600
f820b4a16f

Merge branch 'master' into bugfix Anthony Scemama 2020-02-17 07:10:16 -0600
25247efd25 Merge branch 'master' into bugfix Anthony Scemama 2020-02-17 11:14:34 +0100
5ff385620c Fixed install Anthony Scemama 2020-02-17 11:14:18 +0100
c847d63f2c Merge branch 'features_periodic' of github.com:QuantumPackage/qp2 into features_periodic Kevin Gasperich 2020-02-13 16:33:26 -0600
07f09acd99 working on 3->4 Kevin Gasperich 2020-02-13 16:33:11 -0600
f481b667c5

Merge pull request #82 from QuantumPackage/master biblio Anthony Scemama 2020-02-12 17:37:57 -0600
0dd66d22de

Merge pull request #81 from QuantumPackage/master Anthony Scemama 2020-02-12 17:36:10 -0600
7e26342cfb

Merge pull request #79 from QuantumPackage/dev Anthony Scemama 2020-02-12 17:33:59 -0600
2e1ed8ab79

Merge pull request #78 from QuantumPackage/master Anthony Scemama 2020-02-12 17:33:04 -0600
2cffbdcc9d significant restructuring of complex int parts Kevin Gasperich 2020-02-12 16:34:32 -0600
a2794cbb33

Merge pull request #77 from QuantumPackage/bugfix Anthony Scemama 2020-02-12 15:31:40 -0600
978c0e5b3c Fixed wrong path Anthony Scemama 2020-02-12 21:42:49 +0100
56cd9239fd

Merge pull request #76 from QuantumPackage/features_emsl Anthony Scemama 2020-02-12 14:39:15 -0600
ca295847cd Merge branch 'master' into bugfix Anthony Scemama 2020-02-12 21:14:21 +0100
6d10e4f0cc Fix resultsFile Python2 download Anthony Scemama 2020-02-12 21:14:12 +0100
4a58d5cc15 Updated configure Anthony Scemama 2020-02-12 21:12:19 +0100
d923ba2752

Merge branch 'master' into features_emsl Anthony Scemama 2020-02-12 14:01:42 -0600
04ac5f3fad

Merge branch 'master' into revert-72-Fix_SaveForQMCPACK Anthony Scemama 2020-02-12 13:59:39 -0600
82e68255b2

Removed qmcpack specific function Anthony Scemama 2020-02-12 13:08:05 -0600
059efc649d working on converter Kevin Gasperich 2020-02-12 08:28:41 -0600
0b22e78da1 rename Kevin Gasperich 2020-02-11 18:26:28 -0600
d80fefe1ce rename Kevin Gasperich 2020-02-11 18:24:13 -0600
4374145954 rename periodic -> complex Kevin Gasperich 2020-02-11 18:23:34 -0600
3ca3dc3061 working on complex 3-index integrals Kevin Gasperich 2020-02-11 17:35:28 -0600
8472e71df4 working on complex converter Kevin Gasperich 2020-02-11 16:39:08 -0600
a28244e1d1 gfortran requires length in format specifier Kevin Gasperich 2020-02-10 17:30:45 -0600
4ded39470b parameters are not variables (openmp data-sharing) Kevin Gasperich 2020-02-10 15:29:58 -0600
c4154c10ea pyscf converter hdf5 arr Kevin Gasperich 2020-02-10 15:21:41 -0600
85f4ca3121 added ao_num, df_num to converter Kevin Gasperich 2020-02-10 08:36:11 -0600
f9ec0e9cff started working on converter Kevin Gasperich 2020-02-10 08:34:51 -0600
df2295206f cleaning up 2e ints; added placeholders for missing periodic functions Kevin Gasperich 2020-02-06 13:59:02 -0600
a64be70911 complex core quantities Kevin Gasperich 2020-02-06 11:59:03 -0600
b1e14142c6 working on complex MO 2e ints Kevin Gasperich 2020-02-05 17:50:17 -0600
f35c8f4f4c working on mo 2e int framework Kevin Gasperich 2020-02-05 14:21:28 -0600
47eef124ef Fixed test file Anthony Scemama 2020-02-05 16:49:59 +0100
5d6805f926 Fixing tests Anthony Scemama 2020-02-05 14:27:28 +0100
8af3e708ad Fixing tests Anthony Scemama 2020-02-05 13:11:04 +0100
a812993d8c Fixed tests Anthony Scemama 2020-02-05 10:41:49 +0100
91a86c3b2f changed mapping Kevin Gasperich 2020-02-04 15:56:58 -0600
9ee697e567 separate file for complex ao 2e ints Kevin Gasperich 2020-02-04 14:29:14 -0600
b3445bfa3f notes Kevin Gasperich 2020-02-04 13:39:49 -0600
0914a60d63 working on MO 2e ints Kevin Gasperich 2020-02-04 13:35:09 -0600
4572aa1661 Added qp_basis Anthony Scemama 2020-02-04 19:30:04 +0100
ad8adda841 Documentation in configure Anthony Scemama 2020-02-04 19:04:36 +0100
1191679173 Removed basis set files and added configure/install script Anthony Scemama 2020-02-04 18:33:41 +0100
0e29b1c264 Basis warning Anthony Scemama 2020-02-04 16:49:16 +0100
7287312b73 started working on complex mo 2e ints Kevin Gasperich 2020-02-03 16:58:01 -0600
b39a7895f4 added kconserv array Kevin Gasperich 2020-02-03 16:46:12 -0600
9b91e53119 notes Kevin Gasperich 2020-02-03 15:10:50 -0600
f4de811310 take transpose of density matrix for complex Kevin Gasperich 2020-02-03 14:08:06 -0600
8b33c2b4b5 more printing for debugging Kevin Gasperich 2020-02-03 13:58:08 -0600
a6a4e8ecac fixed incorrect lapack copy call Kevin Gasperich 2020-02-03 13:55:14 -0600
3f0f71be22 minor fix Kevin Gasperich 2020-02-03 11:06:34 -0600
dd7b3131b8 looking for bug in scf Kevin Gasperich 2020-01-31 12:01:24 -0600
5e83a2a853 fixed bug with Enuc in SCF energy Kevin Gasperich 2020-01-31 12:00:23 -0600
0b0a7520af complex hf framework done, but still has bug somewhere Kevin Gasperich 2020-01-30 18:16:51 -0600
af74694cab fixed typo Kevin Gasperich 2020-01-30 18:16:25 -0600
559c17cfaa complex reverse compound index Kevin Gasperich 2020-01-30 17:11:10 -0600
d7bc608820 minor change to complex integral maps Kevin Gasperich 2020-01-30 17:00:44 -0600
5f37d50f23 first complex reverse compound index function Kevin Gasperich 2020-01-30 16:53:49 -0600
aac2c60971 cleanup integral import Kevin Gasperich 2020-01-30 14:57:49 -0600
948b16d4c5 cleaned up mapping function Kevin Gasperich 2020-01-30 14:52:58 -0600
240c58c84f fixed problem with 2e int mapping Kevin Gasperich 2020-01-30 11:25:19 -0600
a632b6af56 integral testing Kevin Gasperich 2020-01-30 11:16:04 -0600
0722e12882 modified reorder_core_orb for periodic Kevin Gasperich 2020-01-29 16:56:27 -0600
cc840cdbc1 restructured mo_coef_complex provider; added mo_coef_real; maybe need to change ocaml? Kevin Gasperich 2020-01-29 16:23:00 -0600
b0d27f8503 complex diis Kevin Gasperich 2020-01-29 15:41:23 -0600
e64faf2845 added s_half_inv_complex and s_half_complex Kevin Gasperich 2020-01-29 15:39:20 -0600
4e5cae41d2 call complex roothaan-hall scf Kevin Gasperich 2020-01-29 15:20:11 -0600
15f441819e notes Kevin Gasperich 2020-01-29 14:55:04 -0600
40abfb368a minor fix in scf Kevin Gasperich 2020-01-29 14:51:48 -0600
c48654f550 notes Kevin Gasperich 2020-01-29 14:17:46 -0600
17ac52d2d5 restructured complex mo_one_e_ints Kevin Gasperich 2020-01-29 14:15:48 -0600
56cc1c6b40 notes Kevin Gasperich 2020-01-29 13:15:44 -0600
1f353e6ca0 notes Kevin Gasperich 2020-01-29 11:55:32 -0600
afdad3cdf9 added file to summarize changes for periodic Kevin Gasperich 2020-01-29 11:50:54 -0600
8bfcfe8f21 more work on complex SCF Kevin Gasperich 2020-01-28 18:06:00 -0600
a63ee551ef working on complex scf Kevin Gasperich 2020-01-28 17:32:52 -0600
e805c52cab reminder to revisit save_mos for complex Kevin Gasperich 2020-01-28 17:26:22 -0600
60ea669d06 complex mo guess Kevin Gasperich 2020-01-28 17:25:34 -0600
aa23ecc6a6 minor fix Kevin Gasperich 2020-01-28 16:46:42 -0600
1dc9c3ed0b complex orthonormalize mos Kevin Gasperich 2020-01-28 16:44:16 -0600
92c2a3961e mo ints ezfio Kevin Gasperich 2020-01-28 16:41:22 -0600
648e157db9 added complex mo_one_e_ints; maybe should be structured differently? Kevin Gasperich 2020-01-28 16:37:30 -0600
25d041379b complex cleanup Kevin Gasperich 2020-01-28 15:43:40 -0600
73f24c3130 complex mo overlap Kevin Gasperich 2020-01-28 15:40:00 -0600
79b75a11f7 more work on complex mos; created separate file for complex mos Kevin Gasperich 2020-01-28 15:39:25 -0600
b950e40df4 added complex scf density matrix Kevin Gasperich 2020-01-28 11:46:54 -0600
2a386ffa41 working on complex HF Kevin Gasperich 2020-01-27 17:20:50 -0600