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7562686ea3
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mol
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2020-10-13 21:10:49 +02:00 |
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1abe13c86d
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Done with UACFDT
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2020-10-07 22:51:30 +02:00 |
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3a6142a70b
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bug fix in sf-BSE-dyn
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2020-10-06 16:53:14 +02:00 |
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3d2ca7529f
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spin flip for CIS and TDHF almost done
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2020-10-05 16:58:19 +02:00 |
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5a3c224513
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dipole RHF OK
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2020-10-04 09:36:03 +02:00 |
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ac6b92d169
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S^2 for ground state OK
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2020-10-03 22:16:38 +02:00 |
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69a0b5193d
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slow CIS(D) correction (in spinorbital basis)
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2020-10-01 23:05:23 +02:00 |
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ac66ae8ea2
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corrected bug in spin flip
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2020-09-30 15:02:48 +02:00 |
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680f4cb0e2
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debugging sf
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2020-09-30 09:59:18 +02:00 |
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0e9edb30d2
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oscillator strength and dipole integrals
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2020-09-28 21:25:25 +02:00 |
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8910ead99f
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big cleaning
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2020-09-24 11:56:06 +02:00 |
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26cec28a31
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UMP2
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2020-09-18 13:52:35 +02:00 |
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Clotilde Marut
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65ca5214b6
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occnum
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2020-09-11 11:55:04 +02:00 |
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b6bbeb3f3b
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fix bug in BSE triplet
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2020-06-09 21:24:37 +02:00 |
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da8ef4fa5b
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new examples
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2020-06-07 09:59:36 +02:00 |
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2d02a4b694
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new basis
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2020-06-04 13:08:31 +02:00 |
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4b3bb88b84
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clean up GF
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2020-06-03 12:06:16 +02:00 |
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ea78befb4f
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BSE2 debug done
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2020-06-02 22:36:56 +02:00 |
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a02bebdd88
|
iterative dynamic correction for BSE
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2020-05-21 16:13:52 +02:00 |
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0c6153de3f
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beyond TDA for dynamic BSE
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2020-05-20 16:46:07 +02:00 |
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2ce6b12854
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Three-state extension and MOM
|
2020-04-26 23:17:27 +02:00 |
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54a938a909
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switch to eDFT
|
2020-04-26 16:07:45 +02:00 |
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2b44f1b294
|
more examples
|
2020-04-23 23:14:14 +02:00 |
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01e9f785c2
|
dynamic screening in BSE
|
2020-04-23 23:13:15 +02:00 |
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88c13a8ec9
|
more examples
|
2020-04-16 17:02:57 +02:00 |
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2b0244e010
|
RS in GW
|
2020-04-16 17:02:01 +02:00 |
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a0b8383971
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correct bug in evGW
|
2020-04-15 09:34:41 +02:00 |
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b96ea676fd
|
b4 removing soG0T0
|
2020-04-13 11:33:48 +02:00 |
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4587d3ff5c
|
update stretched H2
|
2020-04-09 14:31:50 +02:00 |
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438a36a82c
|
lda centered
|
2020-03-29 18:34:09 +02:00 |
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08a4d4e4e9
|
spinorbital G0T0 OK
|
2020-03-24 14:55:22 +01:00 |
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5ef788cbc9
|
pCCD and ppRPA
|
2020-03-24 12:28:56 +01:00 |
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a8d26d6e36
|
numgrid test
|
2020-03-23 17:26:12 +01:00 |
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a13ab94a52
|
FC in pCCD
|
2020-03-22 22:22:47 +01:00 |
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a3eef79eed
|
more examples
|
2020-03-21 21:14:07 +01:00 |
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a985f27142
|
BSE in ppRPA
|
2020-03-21 21:09:48 +01:00 |
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941ab79dc1
|
numgrid
|
2020-03-21 16:31:39 +01:00 |
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bcbeba2a7c
|
GF clean up
|
2020-03-19 10:21:18 +01:00 |
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d0020765fc
|
moved Cx in parameters
|
2020-03-18 16:06:29 +01:00 |
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862b34099a
|
more examples
|
2020-03-17 21:34:59 +01:00 |
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444a9f7bf1
|
RVWN5
|
2020-03-15 20:33:18 +01:00 |
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f8bdfb1ceb
|
R and U density matrices
|
2020-03-15 14:33:53 +01:00 |
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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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|
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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