|
|
196ac67c26
|
fix bug in LDA shift
|
2020-03-31 22:15:45 +02:00 |
|
|
|
95e10e2ee8
|
correct but in individual energies
|
2020-03-31 13:23:28 +02:00 |
|
|
|
9e8eeb4522
|
minor bug
|
2020-03-30 23:51:47 +02:00 |
|
|
|
bbc121c992
|
auxiliary energies
|
2020-03-30 22:45:05 +02:00 |
|
|
|
f7fa1de9b3
|
shuffle SCF
|
2020-03-30 17:50:07 +02:00 |
|
|
|
e4dcb5fadf
|
huckel guess in eDFT
|
2020-03-29 21:35:40 +02:00 |
|
|
|
438a36a82c
|
lda centered
|
2020-03-29 18:34:09 +02:00 |
|
|
|
3e72d87adf
|
starting implementing B88
|
2020-03-28 22:52:45 +01:00 |
|
|
|
59d798afc9
|
fix bug in print energy eDFT
|
2020-03-27 20:46:13 +01:00 |
|
|
|
1b690334d2
|
Fix Makefile Thanks toto
|
2020-03-27 10:14:38 +01:00 |
|
|
|
7763d7d1a0
|
makefile
|
2020-03-27 09:04:56 +01:00 |
|
|
|
4983c8c16b
|
core in CC
|
2020-03-26 16:57:46 +01:00 |
|
|
|
f700c431d6
|
sort ppRPA
|
2020-03-25 21:10:21 +01:00 |
|
|
|
1b3be7ae89
|
numgrid project done
|
2020-03-25 13:31:15 +01:00 |
|
|
|
e3af2bb0aa
|
numgrid is workin
|
2020-03-25 13:03:31 +01:00 |
|
|
|
ddb940de48
|
debug numgrid
|
2020-03-25 12:56:28 +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 |
|
|
|
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 |
|
|
|
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 |
|
|
|
862b34099a
|
more examples
|
2020-03-17 21:34:59 +01:00 |
|
|
|
871f11ef40
|
eLDA correlation potential under work
|
2020-03-17 11:50:05 +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 |
|
|
|
f1b681b90a
|
commit b4 removing LZ routines
|
2020-03-16 22:08:04 +01:00 |
|
|
|
642a217564
|
restricted formalism
|
2020-03-15 22:37:40 +01:00 |
|
|
|
3502e5729e
|
workin on restricted
|
2020-03-15 16:29:43 +01:00 |
|
|
|
f8bdfb1ceb
|
R and U density matrices
|
2020-03-15 14:33:53 +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 |
|
|
|
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 |
|
|
|
43a4ed34c2
|
looking for a bug
|
2020-01-14 22:56:20 +01:00 |
|
|
|
c2ac210e4c
|
create BSE standalone routine
|
2020-01-14 21:27:34 +01:00 |
|
|
|
3ebcd29b19
|
GW AC
|
2020-01-14 16:36:11 +01:00 |
|
|
|
51016fd5c1
|
clean up + AC
|
2020-01-14 14:44:01 +01:00 |
|
|
|
c6ec8f91e9
|
RPA and ACRPA
|
2020-01-13 23:08:03 +01:00 |
|
|
|
3246143355
|
Ec AC
|
2020-01-08 10:17:19 +01:00 |
|
|
|
1acf76b156
|
remove ERI copy in qsGW
|
2019-10-30 10:31:05 +01:00 |
|
|
|
72abe8a4f6
|
bug
|
2019-10-28 16:34:09 +01:00 |
|
|
|
fb4251e419
|
COHSEX done and debugged
|
2019-10-24 08:07:31 +02:00 |
|
|
|
8c2b2f5e86
|
spinorb Tmatrix
|
2019-10-23 08:22:36 +02:00 |
|
|
|
877f78f1a5
|
T-matrix in spinorbitals
|
2019-10-22 23:03:01 +02:00 |
|
|
|
c22278f497
|
singlet and triplet G0T0
|
2019-10-20 08:18:58 +02:00 |
|
|
|
8e07edaae0
|
G0T0 bug and clean up
|
2019-10-18 23:16:37 +02:00 |
|
|
|
6ca20e2ea3
|
T matrix *might* be working
|
2019-10-17 22:07:41 +02:00 |
|
|
|
6e3abd8927
|
starting G0T0
|
2019-10-16 18:14:47 +02:00 |
|
|
|
3c848e9244
|
ppRPA done
|
2019-10-15 23:20:43 +02:00 |
|
|
|
0c6f1ee7d5
|
ppRPA done
|
2019-10-15 23:13:00 +02:00 |
|
|
|
f8a9321cf0
|
pp-RPA starting to be OK
|
2019-10-15 17:56:27 +02:00 |
|
|
|
b3f376a81b
|
debug ppRPA
|
2019-10-07 22:31:45 +02:00 |
|
|
|
a5047e9b1a
|
T-matrix self-energy
|
2019-10-06 22:35:36 +02:00 |
|
|
|
6ca04d4b44
|
pp-RPA
|
2019-10-06 20:08:38 +02:00 |
|
|
|
9926f50ef4
|
new keyword for ppRPA
|
2019-10-05 23:32:17 +02:00 |
|
|
|
883a07db16
|
huckel guess and ppRPA
|
2019-10-05 22:06:25 +02:00 |
|
|
|
55f7bffd76
|
fix bug in evGW for BSE Ec
|
2019-10-01 14:53:36 +02:00 |
|
|
|
bf43db038e
|
done
|
2019-09-26 22:46:32 +02:00 |
|
|
|
5871d6fad3
|
stupid big in qsGW BSE
|
2019-09-26 21:43:06 +02:00 |
|
|
|
d9efdc53bf
|
stupid big in qsGW BSE
|
2019-09-26 21:36:46 +02:00 |
|
|
|
bc834c0466
|
scan diatomics
|
2019-09-23 18:36:55 +02:00 |
|
|
|
ff82232fe5
|
fix bug in printing qsGW energy after BSE
|
2019-09-23 13:31:01 +02:00 |
|
|
|
6b052421a8
|
script for scan
|
2019-09-22 22:22:52 +02:00 |
|
|
|
8dbd12ecac
|
eta parameter
|
2019-09-22 21:15:53 +02:00 |
|
|
|
153fe069aa
|
qsGW fix bug
|
2019-09-21 08:53:29 +02:00 |
|
|
|
b7475c58cf
|
huckel guess
|
2019-09-20 22:28:01 +02:00 |
|
|
|
5ab11e50bb
|
non-canonical CCSD
|
2019-09-11 14:47:18 +02:00 |
|
|
|
4d6e969a54
|
ECMD
|
2019-07-15 12:07:54 +02:00 |
|
|
|
2feb62101d
|
GW correction
|
2019-07-09 23:09:32 +02:00 |
|
|
|
ba070b3484
|
GW correction
|
2019-07-09 17:25:21 +02:00 |
|
|
|
c477b848ac
|
basis correction
|
2019-07-09 16:17:10 +02:00 |
|
|
|
b18613c763
|
TDHF Ec
|
2019-05-23 09:53:23 +02:00 |
|
|
|
bfe2f78b66
|
add lib directory
|
2019-05-08 09:10:46 +02:00 |
|
|
|
b05d50eaa6
|
correcting bug in MOM
|
2019-05-08 09:06:14 +02:00 |
|
|
|
bd44ad4ffb
|
correcting bug in read_integrals
|
2019-05-08 08:59:26 +02:00 |
|
|
|
ad3d77cda6
|
adding files
|
2019-05-07 22:57:57 +02:00 |
|
|
|
ce7d0118ab
|
sph ready
|
2019-05-07 22:55:36 +02:00 |
|
|
|
f345b8e2be
|
BSE Ec
|
2019-05-04 17:13:50 +02:00 |
|
|
|
634e0ecf09
|
fix bug in GF3
|
2019-04-29 09:54:36 +02:00 |
|
|
|
a963b22293
|
debugging
|
2019-04-29 09:43:33 +02:00 |
|
|
|
dd2ee22779
|
time QuAcK
|
2019-04-24 18:00:54 +02:00 |
|
|
|
a03e011301
|
sph ready
|
2019-04-24 15:33:04 +02:00 |
|
|
|
042d6ac8ff
|
fix CC
|
2019-04-19 10:31:14 +02:00 |
|
|
|
deb5144161
|
sph int
|
2019-04-18 23:22:23 +02:00 |
|
|
|
31e3707ce6
|
Sph
|
2019-04-02 22:58:24 +02:00 |
|
|
|
8ad895ad85
|
cleanup excitation_energy
|
2019-04-02 09:59:30 +02:00 |
|
|
|
8a8e4a939c
|
excitation energy
|
2019-04-01 16:32:55 +02:00 |
|
|
|
881220a97f
|
fix DIIS in GW
|
2019-04-01 15:53:39 +02:00 |
|
|
|
d27591b14c
|
IntPak read geom fixed
|
2019-03-31 22:28:04 +02:00 |
|
|
|
599182f5e5
|
UHF is working
|
2019-03-19 11:21:34 +01:00 |
|
|
|
fdba3ff0ee
|
cleanup
|
2019-03-19 10:13:18 +01:00 |
|
|
|
6b594c3585
|
clean up
|
2019-03-19 09:49:38 +01:00 |
|
|
|
60269ea3ce
|
UHF code
|
2019-03-19 09:30:14 +01:00 |
|
|
|
cf996baa88
|
dft
|
2019-03-17 15:38:39 +01:00 |
|
|
|
45bdb1354b
|
GW fixed
|
2019-03-17 12:33:09 +01:00 |
|
|
|
154b395af2
|
MP3 is working
|
2019-03-17 10:27:06 +01:00 |
|
|
|
60ffffcb6b
|
options for CC
|
2019-03-16 22:40:54 +01:00 |
|
|
|
c4578a902e
|
CCSD(T) is working
|
2019-03-16 21:41:03 +01:00 |
|
|
|
bc8d86eeaa
|
CCSD is working
|
2019-03-16 21:16:19 +01:00 |
|
|
|
b41fbba515
|
CCD is working
|
2019-03-16 14:09:42 +01:00 |
|
|
|
99acd24d99
|
CCSD(T) coded up
|
2019-03-16 09:06:00 +01:00 |
|
|
|
12d5e8ffd3
|
CCSD under progress
|
2019-03-15 23:18:41 +01:00 |
|
|
|
9053823050
|
CCSD under progress
|
2019-03-15 21:47:34 +01:00 |
|
|
|
51920c0ada
|
CCD coded
|
2019-03-15 09:58:53 +01:00 |
|
|
|
3059085d57
|
MCQC under serious work
|
2019-03-13 16:15:53 +01:00 |
|
|
|
355e5026d9
|
AOtoMO OOOOOO
|
2019-03-13 15:02:16 +01:00 |
|
|
|
a3b5d63ca2
|
Fixing IntPak
|
2019-03-13 11:34:51 +01:00 |
|
|
|
f4329480ba
|
merging quack with eDFT
|
2019-03-13 11:07:31 +01:00 |
|
|
|
7b1b833264
|
option file for integrals
|
2019-03-13 10:43:13 +01:00 |
|
|
|
e87ac4a88e
|
cleanup done
|
2019-03-13 10:14:03 +01:00 |
|
|
|
86964672d7
|
inital commit for quack
|
2019-02-07 22:49:12 +01:00 |
|
