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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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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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030435f90c
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non dTDA
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2020-06-01 11:35:17 +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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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
|
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
|
switch to eDFT
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2020-04-26 16:07:45 +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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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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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
|
correct bug in evGW
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2020-04-15 09:34:41 +02:00 |
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b5e4ded668
|
cleaning ppRPA
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2020-04-15 08:53:02 +02:00 |
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cfc910fb26
|
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
|
bug print
|
2020-04-13 22:56:49 +02:00 |
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57003acb75
|
faster orthogonalization in ppRPA
|
2020-04-13 20:13:38 +02:00 |
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2f835304f7
|
evGT
|
2020-04-13 14:19:14 +02:00 |
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b96ea676fd
|
b4 removing soG0T0
|
2020-04-13 11:33:48 +02:00 |
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ca2186bc6f
|
remove GIC print
|
2020-04-09 21:58:10 +02:00 |
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4587d3ff5c
|
update stretched H2
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2020-04-09 14:31:50 +02:00 |
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e11d1a94dd
|
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
|
2020-04-02 09:53:36 +02:00 |
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f39341ab82
|
hartree ind energy
|
2020-04-01 23:15:57 +02:00 |
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2eddd491bf
|
individual energies fixed at fucking last
|
2020-04-01 22:59:52 +02:00 |
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e7fa09cbd0
|
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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|
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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|
438a36a82c
|
lda centered
|
2020-03-29 18:34:09 +02:00 |
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|
|
3e72d87adf
|
starting implementing B88
|
2020-03-28 22:52:45 +01:00 |
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|
|
59d798afc9
|
fix bug in print energy eDFT
|
2020-03-27 20:46:13 +01:00 |
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|
1b690334d2
|
Fix Makefile Thanks toto
|
2020-03-27 10:14:38 +01:00 |
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|
7763d7d1a0
|
makefile
|
2020-03-27 09:04:56 +01:00 |
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|
4983c8c16b
|
core in CC
|
2020-03-26 16:57:46 +01:00 |
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|
f700c431d6
|
sort ppRPA
|
2020-03-25 21:10:21 +01:00 |
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|
1b3be7ae89
|
numgrid project done
|
2020-03-25 13:31:15 +01:00 |
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|
|
e3af2bb0aa
|
numgrid is workin
|
2020-03-25 13:03:31 +01:00 |
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|
|
ddb940de48
|
debug numgrid
|
2020-03-25 12:56:28 +01:00 |
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|
f6323a55e4
|
build and allocate numgrid
|
2020-03-25 10:39:45 +01:00 |
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