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b5e4ded668
|
cleaning ppRPA
|
2020-04-15 08:53:02 +02:00 |
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cfc910fb26
|
lr from Toto
|
2020-04-14 15:59:34 +02:00 |
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5441aa845a
|
bug print
|
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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26aa96f1e1
|
remove soG0T0
|
2020-04-13 11:35:32 +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
|
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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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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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 |
|
|
|
4983c8c16b
|
core in CC
|
2020-03-26 16:57:46 +01:00 |
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|
|
fb012773cb
|
seg fault fix
|
2020-03-25 22:11:00 +01:00 |
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|
|
f700c431d6
|
sort ppRPA
|
2020-03-25 21:10:21 +01:00 |
|
|
|
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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|
1e65d1cf1f
|
numgrid works
|
2020-03-25 11:25:48 +01:00 |
|
|
|
f6323a55e4
|
build and allocate numgrid
|
2020-03-25 10:39:45 +01:00 |
|
|
|
23e752f5d1
|
workin on numgrid
|
2020-03-25 09:48:58 +01:00 |
|
|
|
08a4d4e4e9
|
spinorbital G0T0 OK
|
2020-03-24 14:55:22 +01:00 |
|
|
|
5ef788cbc9
|
pCCD and ppRPA
|
2020-03-24 12:28:56 +01:00 |
|
|
|
a8d26d6e36
|
numgrid test
|
2020-03-23 17:26:12 +01:00 |
|
|
|
002e653cbb
|
fix bug in eDFT
|
2020-03-23 08:53:19 +01:00 |
|
|
|
6a0bf1f8ce
|
DIIS in CCD
|
2020-03-22 23:01:36 +01:00 |
|
|
|
a13ab94a52
|
FC in pCCD
|
2020-03-22 22:22:47 +01:00 |
|
|
|
3c050ffe4f
|
Radovan fix numgrid
|
2020-03-22 15:33:49 +01:00 |
|
|
|
afedbf6999
|
Merge pull request #1 from bast/ignore-objects
Ignore generated object files
|
2020-03-22 15:27:30 +01:00 |
|
Radovan Bast
|
5b85c687a2
|
ignore src/eDFT/obj/*.o
|
2020-03-22 15:25:16 +01:00 |
|
|
|
f43cf3f4e4
|
debug pCCD
|
2020-03-22 15:20:42 +01:00 |
|
|
|
eee1a1c6b4
|
CCD variants
|
2020-03-21 22:50:43 +01:00 |
|
|
|
a985f27142
|
BSE in ppRPA
|
2020-03-21 21:09:48 +01:00 |
|
|
|
941ab79dc1
|
numgrid
|
2020-03-21 16:31:39 +01:00 |
|
|
|
97d5958add
|
GF clean up
|
2020-03-19 10:59:20 +01:00 |
|
|
|
5f75ec478b
|
GF clean up
|
2020-03-19 10:33:56 +01:00 |
|
|
|
bcbeba2a7c
|
GF clean up
|
2020-03-19 10:21:18 +01:00 |
|
|
|
d0020765fc
|
moved Cx in parameters
|
2020-03-18 16:06:29 +01:00 |
|
|
|
bfd5131dae
|
LIM
|
2020-03-18 11:10:29 +01:00 |
|
|
|
404746ad04
|
LIM
|
2020-03-18 11:10:21 +01:00 |
|
|
|
2fdc2b2978
|
print energies
|
2020-03-18 07:29:54 +01:00 |
|
|
|
a5163dbbcb
|
Debug in progress
|
2020-03-17 22:39:04 +01:00 |
|
|
|
954e6d2a29
|
RMFL20 done
|
2020-03-17 19:35:00 +01:00 |
|
|
|
c7434afdc2
|
eLDA correlation potential under work
|
2020-03-17 11:50:11 +01:00 |
|
|
|
871f11ef40
|
eLDA correlation potential under work
|
2020-03-17 11:50:05 +01:00 |
|
|
|
52fe50f992
|
DD eLDA
|
2020-03-17 11:29:29 +01:00 |
|
|
|
ddc92cfd81
|
DD eLDA
|
2020-03-17 11:29:20 +01:00 |
|
|
|
0667c8c5fd
|
individual energies for lda correlation
|
2020-03-16 23:28:56 +01:00 |
|
|
|
b9d0e40407
|
more rm LZ
|
2020-03-16 22:10:42 +01:00 |
|
|
|
0a2211fa4c
|
rm LZ
|
2020-03-16 22:08:33 +01:00 |
|
|
|
f1b681b90a
|
commit b4 removing LZ routines
|
2020-03-16 22:08:04 +01:00 |
|
|
|
9bf424feab
|
rename routines
|
2020-03-16 10:48:54 +01:00 |
|
|
|
642a217564
|
restricted formalism
|
2020-03-15 22:37:40 +01:00 |
|
|
|
c947c6cf1d
|
restricted individual energies
|
2020-03-15 21:48:00 +01:00 |
|
|
|
444a9f7bf1
|
RVWN5
|
2020-03-15 20:33:18 +01:00 |
|
|
|
81ca41a2f6
|
restricted subroutines
|
2020-03-15 16:30:18 +01:00 |
|
|
|
3502e5729e
|
workin on restricted
|
2020-03-15 16:29:43 +01:00 |
|
|
|
b7474b4a60
|
R and U density matrices
|
2020-03-15 14:34:18 +01:00 |
|
|
|
f8bdfb1ceb
|
R and U density matrices
|
2020-03-15 14:33:53 +01:00 |
|
|
|
e14e8ac278
|
R or U
|
2020-03-15 08:24:15 +01:00 |
|
|
|
6cff7ad77a
|
starting modifying code for clotilde
|
2020-03-15 08:23:01 +01:00 |
|
|
|
0be0d5d8c3
|
revive eDFT code
|
2020-03-14 23:00:44 +01:00 |
|
|
|
6b7ebf8158
|
clean up ACFDT
|
2020-03-13 10:25:20 +01:00 |
|
|
|
150b669953
|
check BSE
|
2020-03-13 09:49:08 +01:00 |
|
|
|
24a6cfab90
|
moar clean up
|
2020-03-13 09:18:18 +01:00 |
|
|
|
fc73914faa
|
graphical GW
|
2020-03-12 15:04:16 +01:00 |
|
|
|
c8855d8aed
|
more clean up
|
2020-03-11 17:55:42 +01:00 |
|
|
|
63e6be3b2c
|
BSE clean up
|
2020-03-11 16:41:20 +01:00 |
|
|
|
08d97376f2
|
ppRPA orlando orthogonalization
|
2020-03-07 08:58:50 +01:00 |
|
|
|
c71ccda4df
|
experimenting with QP_roots
|
2020-02-12 21:44:35 +01:00 |
|
|
|
b09cff2ff7
|
QP solutions
|
2020-02-12 12:25:24 +01:00 |
|
|
|
af17fb153f
|
RPAx
|
2020-01-28 09:00:11 +01:00 |
|
|
|
395da84680
|
clean up
|
2020-01-25 15:49:09 +01:00 |
|
|
|
9e3c3f9c89
|
eta in linear response
|
2020-01-23 21:22:41 +01:00 |
|
|
|
76aa00962d
|
nS
|
2020-01-22 09:20:18 +01:00 |
|
|
|
31a159f47a
|
examples
|
2020-01-17 17:35:40 +01:00 |
|
|
|
22d83c824f
|
new files
|
2020-01-17 15:31:38 +01:00 |
|
|
|
847160ad09
|
basis
|
2020-01-17 13:57:03 +01:00 |
|
|
|
1d9eb104a6
|
clean up
|
2020-01-17 13:45:02 +01:00 |
|
|
|
e01a34d6ba
|
RPAx AC vs Tr
|
2020-01-16 23:13:47 +01:00 |
|
|
|
8dfd69db80
|
exchange kernel
|
2020-01-16 21:39:00 +01:00 |
|
|
|
4607acc649
|
clean up
|
2020-01-15 22:29:43 +01:00 |
|
|
|
4f37593b5e
|
bug fix
|
2020-01-15 09:52:37 +01:00 |
|
