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a011b3dfde
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fix TDA
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2020-06-02 13:24:40 +02:00 |
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862314e414
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BSE2
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2020-06-02 13:20:20 +02:00 |
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434d5e9c52
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BSE almost done
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2020-06-01 22:01:53 +02:00 |
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29294ef5a4
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BSE almost done
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2020-06-01 22:01:21 +02:00 |
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b72a23fc98
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BSE2
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2020-06-01 17:30:02 +02:00 |
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9a0c7bfac7
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problem minus sign
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2020-06-01 17:26:52 +02:00 |
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96207d9c58
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problem minus sign solved
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2020-06-01 17:14:42 +02:00 |
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503cd430ae
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non dTDA
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2020-06-01 11:36:50 +02:00 |
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030435f90c
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non dTDA
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2020-06-01 11:35:17 +02:00 |
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a02bebdd88
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iterative dynamic correction for BSE
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2020-05-21 16:13:52 +02:00 |
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629a166e03
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beyond TDA for dynamic BSE
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2020-05-20 16:49:16 +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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61832f1259
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GW gap warning and antiresonnant term
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2020-05-15 13:08:07 +02:00 |
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431eab634d
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saving eDFT
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2020-05-05 16:45:10 +02:00 |
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d91631f73f
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Done with 3st ensemble
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2020-04-27 23:04:00 +02:00 |
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2ce6b12854
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Three-state extension and MOM
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2020-04-26 23:17:27 +02:00 |
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54a938a909
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switch to eDFT
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2020-04-26 16:07:45 +02:00 |
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2b44f1b294
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more examples
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2020-04-23 23:14:14 +02:00 |
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f38c07a444
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dynamic screening in BSE
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2020-04-23 23:13:44 +02:00 |
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01e9f785c2
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dynamic screening in BSE
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2020-04-23 23:13:15 +02:00 |
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e855727d8a
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dyn corr for BSE
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2020-04-22 09:55:58 +02:00 |
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a2c2eb32b5
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dynamic correction
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2020-04-22 00:39:52 +02:00 |
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13b170fc2f
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star implementation of CISD
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2020-04-20 12:28:19 +02:00 |
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88c13a8ec9
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more examples
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2020-04-16 17:02:57 +02:00 |
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2b0244e010
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RS in GW
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2020-04-16 17:02:01 +02:00 |
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a0b8383971
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correct bug in evGW
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2020-04-15 09:34:41 +02:00 |
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b5e4ded668
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cleaning ppRPA
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2020-04-15 08:53:02 +02:00 |
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cfc910fb26
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lr from Toto
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2020-04-14 15:59:34 +02:00 |
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5441aa845a
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bug print
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2020-04-13 23:05:19 +02:00 |
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8433bf9281
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bug print
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2020-04-13 22:56:49 +02:00 |
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57003acb75
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faster orthogonalization in ppRPA
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2020-04-13 20:13:38 +02:00 |
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2f835304f7
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evGT
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2020-04-13 14:19:14 +02:00 |
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26aa96f1e1
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remove soG0T0
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2020-04-13 11:35:32 +02:00 |
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b96ea676fd
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b4 removing soG0T0
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2020-04-13 11:33:48 +02:00 |
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ca2186bc6f
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remove GIC print
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2020-04-09 21:58:10 +02:00 |
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4587d3ff5c
|
update stretched H2
|
2020-04-09 14:31:50 +02:00 |
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e11d1a94dd
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GIC functional working
|
2020-04-06 23:34:49 +02:00 |
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614bf19a9c
|
B88 for ensemble starting implementation
|
2020-04-06 22:27:13 +02:00 |
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192a6345de
|
GIC functional
|
2020-04-06 19:40:42 +02:00 |
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5a80b38685
|
individual energies for HF
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2020-04-02 09:53:36 +02:00 |
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f39341ab82
|
hartree ind energy
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2020-04-01 23:15:57 +02:00 |
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2eddd491bf
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individual energies fixed at fucking last
|
2020-04-01 22:59:52 +02:00 |
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e7fa09cbd0
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guess
|
2020-03-31 23:33:48 +02:00 |
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196ac67c26
|
fix bug in LDA shift
|
2020-03-31 22:15:45 +02:00 |
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95e10e2ee8
|
correct but in individual energies
|
2020-03-31 13:23:28 +02:00 |
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af9660b004
|
fix bug in RMFL20
|
2020-03-31 12:39:26 +02:00 |
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9e8eeb4522
|
minor bug
|
2020-03-30 23:51:47 +02:00 |
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bbc121c992
|
auxiliary energies
|
2020-03-30 22:45:05 +02:00 |
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f7fa1de9b3
|
shuffle SCF
|
2020-03-30 17:50:07 +02:00 |
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e4dcb5fadf
|
huckel guess in eDFT
|
2020-03-29 21:35:40 +02:00 |
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