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196ac67c26
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fix bug in LDA shift
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2020-03-31 22:15:45 +02:00 |
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95e10e2ee8
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correct but in individual energies
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2020-03-31 13:23:28 +02:00 |
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af9660b004
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fix bug in RMFL20
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2020-03-31 12:39:26 +02:00 |
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9e8eeb4522
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minor bug
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2020-03-30 23:51:47 +02:00 |
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bbc121c992
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auxiliary energies
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2020-03-30 22:45:05 +02:00 |
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f7fa1de9b3
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shuffle SCF
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2020-03-30 17:50:07 +02:00 |
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e4dcb5fadf
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huckel guess in eDFT
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2020-03-29 21:35:40 +02:00 |
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438a36a82c
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lda centered
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2020-03-29 18:34:09 +02:00 |
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3e72d87adf
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starting implementing B88
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2020-03-28 22:52:45 +01:00 |
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59d798afc9
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fix bug in print energy eDFT
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2020-03-27 20:46:13 +01:00 |
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1b690334d2
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Fix Makefile Thanks toto
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2020-03-27 10:14:38 +01:00 |
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7763d7d1a0
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makefile
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2020-03-27 09:04:56 +01:00 |
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4983c8c16b
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core in CC
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2020-03-26 16:57:46 +01:00 |
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fb012773cb
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seg fault fix
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2020-03-25 22:11:00 +01:00 |
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f700c431d6
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sort ppRPA
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2020-03-25 21:10:21 +01:00 |
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1b3be7ae89
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numgrid project done
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2020-03-25 13:31:15 +01:00 |
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e3af2bb0aa
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numgrid is workin
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2020-03-25 13:03:31 +01:00 |
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ddb940de48
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debug numgrid
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2020-03-25 12:56:28 +01:00 |
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1e65d1cf1f
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numgrid works
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2020-03-25 11:25:48 +01:00 |
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f6323a55e4
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build and allocate numgrid
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2020-03-25 10:39:45 +01:00 |
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23e752f5d1
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workin on numgrid
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2020-03-25 09:48:58 +01:00 |
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08a4d4e4e9
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spinorbital G0T0 OK
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2020-03-24 14:55:22 +01:00 |
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5ef788cbc9
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pCCD and ppRPA
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2020-03-24 12:28:56 +01:00 |
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a8d26d6e36
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numgrid test
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2020-03-23 17:26:12 +01:00 |
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002e653cbb
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fix bug in eDFT
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2020-03-23 08:53:19 +01:00 |
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6a0bf1f8ce
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DIIS in CCD
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2020-03-22 23:01:36 +01:00 |
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a13ab94a52
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FC in pCCD
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2020-03-22 22:22:47 +01:00 |
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3c050ffe4f
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Radovan fix numgrid
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2020-03-22 15:33:49 +01:00 |
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afedbf6999
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Merge pull request #1 from bast/ignore-objects
Ignore generated object files
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2020-03-22 15:27:30 +01:00 |
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Radovan Bast
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5b85c687a2
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ignore src/eDFT/obj/*.o
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2020-03-22 15:25:16 +01:00 |
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f43cf3f4e4
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debug pCCD
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2020-03-22 15:20:42 +01:00 |
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eee1a1c6b4
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CCD variants
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2020-03-21 22:50:43 +01:00 |
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a985f27142
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BSE in ppRPA
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2020-03-21 21:09:48 +01:00 |
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941ab79dc1
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numgrid
|
2020-03-21 16:31:39 +01:00 |
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97d5958add
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GF clean up
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2020-03-19 10:59:20 +01:00 |
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5f75ec478b
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GF clean up
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2020-03-19 10:33:56 +01:00 |
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bcbeba2a7c
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GF clean up
|
2020-03-19 10:21:18 +01:00 |
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d0020765fc
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moved Cx in parameters
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2020-03-18 16:06:29 +01:00 |
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bfd5131dae
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LIM
|
2020-03-18 11:10:29 +01:00 |
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404746ad04
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LIM
|
2020-03-18 11:10:21 +01:00 |
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2fdc2b2978
|
print energies
|
2020-03-18 07:29:54 +01:00 |
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a5163dbbcb
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Debug in progress
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2020-03-17 22:39:04 +01:00 |
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954e6d2a29
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RMFL20 done
|
2020-03-17 19:35:00 +01:00 |
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c7434afdc2
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eLDA correlation potential under work
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2020-03-17 11:50:11 +01:00 |
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871f11ef40
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eLDA correlation potential under work
|
2020-03-17 11:50:05 +01:00 |
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52fe50f992
|
DD eLDA
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2020-03-17 11:29:29 +01:00 |
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ddc92cfd81
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DD eLDA
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2020-03-17 11:29:20 +01:00 |
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0667c8c5fd
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individual energies for lda correlation
|
2020-03-16 23:28:56 +01:00 |
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b9d0e40407
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more rm LZ
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2020-03-16 22:10:42 +01:00 |
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0a2211fa4c
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rm LZ
|
2020-03-16 22:08:33 +01:00 |
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f1b681b90a
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commit b4 removing LZ routines
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2020-03-16 22:08:04 +01:00 |
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9bf424feab
|
rename routines
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2020-03-16 10:48:54 +01:00 |
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642a217564
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restricted formalism
|
2020-03-15 22:37:40 +01:00 |
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c947c6cf1d
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restricted individual energies
|
2020-03-15 21:48:00 +01:00 |
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444a9f7bf1
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RVWN5
|
2020-03-15 20:33:18 +01:00 |
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81ca41a2f6
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restricted subroutines
|
2020-03-15 16:30:18 +01:00 |
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3502e5729e
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workin on restricted
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2020-03-15 16:29:43 +01:00 |
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b7474b4a60
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R and U density matrices
|
2020-03-15 14:34:18 +01:00 |
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f8bdfb1ceb
|
R and U density matrices
|
2020-03-15 14:33:53 +01:00 |
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e14e8ac278
|
R or U
|
2020-03-15 08:24:15 +01:00 |
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6cff7ad77a
|
starting modifying code for clotilde
|
2020-03-15 08:23:01 +01:00 |
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0be0d5d8c3
|
revive eDFT code
|
2020-03-14 23:00:44 +01:00 |
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6b7ebf8158
|
clean up ACFDT
|
2020-03-13 10:25:20 +01:00 |
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150b669953
|
check BSE
|
2020-03-13 09:49:08 +01:00 |
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24a6cfab90
|
moar clean up
|
2020-03-13 09:18:18 +01:00 |
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fc73914faa
|
graphical GW
|
2020-03-12 15:04:16 +01:00 |
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c8855d8aed
|
more clean up
|
2020-03-11 17:55:42 +01:00 |
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63e6be3b2c
|
BSE clean up
|
2020-03-11 16:41:20 +01:00 |
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|
08d97376f2
|
ppRPA orlando orthogonalization
|
2020-03-07 08:58:50 +01:00 |
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|
|
c71ccda4df
|
experimenting with QP_roots
|
2020-02-12 21:44:35 +01:00 |
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|
b09cff2ff7
|
QP solutions
|
2020-02-12 12:25:24 +01:00 |
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af17fb153f
|
RPAx
|
2020-01-28 09:00:11 +01:00 |
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|
395da84680
|
clean up
|
2020-01-25 15:49:09 +01:00 |
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|
9e3c3f9c89
|
eta in linear response
|
2020-01-23 21:22:41 +01:00 |
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|
76aa00962d
|
nS
|
2020-01-22 09:20:18 +01:00 |
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|
|
31a159f47a
|
examples
|
2020-01-17 17:35:40 +01:00 |
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|
|
22d83c824f
|
new files
|
2020-01-17 15:31:38 +01:00 |
|
|
|
847160ad09
|
basis
|
2020-01-17 13:57:03 +01:00 |
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|
|
1d9eb104a6
|
clean up
|
2020-01-17 13:45:02 +01:00 |
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|
|
e01a34d6ba
|
RPAx AC vs Tr
|
2020-01-16 23:13:47 +01:00 |
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|
|
8dfd69db80
|
exchange kernel
|
2020-01-16 21:39:00 +01:00 |
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|
|
4607acc649
|
clean up
|
2020-01-15 22:29:43 +01:00 |
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|
|
4f37593b5e
|
bug fix
|
2020-01-15 09:52:37 +01:00 |
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|
|
f3f8186387
|
fix huckel guess
|
2020-01-15 09:22:54 +01:00 |
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|
43a4ed34c2
|
looking for a bug
|
2020-01-14 22:56:20 +01:00 |
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|
|
c2ac210e4c
|
create BSE standalone routine
|
2020-01-14 21:27:34 +01:00 |
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|
|
d84cff37b2
|
rename TDHF and co
|
2020-01-14 19:53:52 +01:00 |
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|
|
c2b49b572e
|
GW AC
|
2020-01-14 16:36:28 +01:00 |
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|
3ebcd29b19
|
GW AC
|
2020-01-14 16:36:11 +01:00 |
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|
|
51016fd5c1
|
clean up + AC
|
2020-01-14 14:44:01 +01:00 |
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|
|
c6ec8f91e9
|
RPA and ACRPA
|
2020-01-13 23:08:03 +01:00 |
|
|
|
89ae51c659
|
Ec AC
|
2020-01-08 10:18:50 +01:00 |
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|
3246143355
|
Ec AC
|
2020-01-08 10:17:19 +01:00 |
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|
|
1acf76b156
|
remove ERI copy in qsGW
|
2019-10-30 10:31:05 +01:00 |
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|
|
72abe8a4f6
|
bug
|
2019-10-28 16:34:09 +01:00 |
|
|
|
fb4251e419
|
COHSEX done and debugged
|
2019-10-24 08:07:31 +02:00 |
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|
|
8c2b2f5e86
|
spinorb Tmatrix
|
2019-10-23 08:22:36 +02:00 |
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|
|
877f78f1a5
|
T-matrix in spinorbitals
|
2019-10-22 23:03:01 +02:00 |
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|
|
c22278f497
|
singlet and triplet G0T0
|
2019-10-20 08:18:58 +02:00 |
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8e07edaae0
|
G0T0 bug and clean up
|
2019-10-18 23:16:37 +02:00 |
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