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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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7763d7d1a0
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makefile
|
2020-03-27 09:04:56 +01:00 |
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4983c8c16b
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core in CC
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2020-03-26 16:57:46 +01:00 |
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23e752f5d1
|
workin on numgrid
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2020-03-25 09:48:58 +01:00 |
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08a4d4e4e9
|
spinorbital G0T0 OK
|
2020-03-24 14:55:22 +01:00 |
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5ef788cbc9
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pCCD and ppRPA
|
2020-03-24 12:28:56 +01:00 |
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a8d26d6e36
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numgrid test
|
2020-03-23 17:26:12 +01:00 |
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002e653cbb
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fix bug in eDFT
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2020-03-23 08:53:19 +01:00 |
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6a0bf1f8ce
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DIIS in CCD
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2020-03-22 23:01:36 +01:00 |
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f43cf3f4e4
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debug pCCD
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2020-03-22 15:20:42 +01:00 |
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eee1a1c6b4
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CCD variants
|
2020-03-21 22:50:43 +01:00 |
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a985f27142
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BSE in ppRPA
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2020-03-21 21:09:48 +01:00 |
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941ab79dc1
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numgrid
|
2020-03-21 16:31:39 +01:00 |
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5f75ec478b
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GF clean up
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2020-03-19 10:33:56 +01:00 |
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bcbeba2a7c
|
GF clean up
|
2020-03-19 10:21:18 +01:00 |
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d0020765fc
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moved Cx in parameters
|
2020-03-18 16:06:29 +01:00 |
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0be0d5d8c3
|
revive eDFT code
|
2020-03-14 23:00:44 +01:00 |
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24a6cfab90
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moar clean up
|
2020-03-13 09:18:18 +01:00 |
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fc73914faa
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graphical GW
|
2020-03-12 15:04:16 +01:00 |
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c8855d8aed
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more clean up
|
2020-03-11 17:55:42 +01:00 |
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63e6be3b2c
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BSE clean up
|
2020-03-11 16:41:20 +01:00 |
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08d97376f2
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ppRPA orlando orthogonalization
|
2020-03-07 08:58:50 +01:00 |
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b09cff2ff7
|
QP solutions
|
2020-02-12 12:25:24 +01:00 |
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e01a34d6ba
|
RPAx AC vs Tr
|
2020-01-16 23:13:47 +01:00 |
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8dfd69db80
|
exchange kernel
|
2020-01-16 21:39:00 +01:00 |
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4607acc649
|
clean up
|
2020-01-15 22:29:43 +01:00 |
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4f37593b5e
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bug fix
|
2020-01-15 09:52:37 +01:00 |
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43a4ed34c2
|
looking for a bug
|
2020-01-14 22:56:20 +01:00 |
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c2ac210e4c
|
create BSE standalone routine
|
2020-01-14 21:27:34 +01:00 |
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3ebcd29b19
|
GW AC
|
2020-01-14 16:36:11 +01:00 |
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51016fd5c1
|
clean up + AC
|
2020-01-14 14:44:01 +01:00 |
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c6ec8f91e9
|
RPA and ACRPA
|
2020-01-13 23:08:03 +01:00 |
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3246143355
|
Ec AC
|
2020-01-08 10:17:19 +01:00 |
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72abe8a4f6
|
bug
|
2019-10-28 16:34:09 +01:00 |
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fb4251e419
|
COHSEX done and debugged
|
2019-10-24 08:07:31 +02:00 |
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8c2b2f5e86
|
spinorb Tmatrix
|
2019-10-23 08:22:36 +02:00 |
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877f78f1a5
|
T-matrix in spinorbitals
|
2019-10-22 23:03:01 +02:00 |
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6ca20e2ea3
|
T matrix *might* be working
|
2019-10-17 22:07:41 +02:00 |
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6e3abd8927
|
starting G0T0
|
2019-10-16 18:14:47 +02:00 |
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f8a9321cf0
|
pp-RPA starting to be OK
|
2019-10-15 17:56:27 +02:00 |
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a5047e9b1a
|
T-matrix self-energy
|
2019-10-06 22:35:36 +02:00 |
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9926f50ef4
|
new keyword for ppRPA
|
2019-10-05 23:32:17 +02:00 |
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883a07db16
|
huckel guess and ppRPA
|
2019-10-05 22:06:25 +02:00 |
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55f7bffd76
|
fix bug in evGW for BSE Ec
|
2019-10-01 14:53:36 +02:00 |
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bf43db038e
|
done
|
2019-09-26 22:46:32 +02:00 |
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5871d6fad3
|
stupid big in qsGW BSE
|
2019-09-26 21:43:06 +02:00 |
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d9efdc53bf
|
stupid big in qsGW BSE
|
2019-09-26 21:36:46 +02:00 |
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bc834c0466
|
scan diatomics
|
2019-09-23 18:36:55 +02:00 |
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ff82232fe5
|
fix bug in printing qsGW energy after BSE
|
2019-09-23 13:31:01 +02:00 |
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|
|
8dbd12ecac
|
eta parameter
|
2019-09-22 21:15:53 +02:00 |
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|
153fe069aa
|
qsGW fix bug
|
2019-09-21 08:53:29 +02:00 |
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|
|
c477b848ac
|
basis correction
|
2019-07-09 16:17:10 +02:00 |
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|
b18613c763
|
TDHF Ec
|
2019-05-23 09:53:23 +02:00 |
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|
|
bfe2f78b66
|
add lib directory
|
2019-05-08 09:10:46 +02:00 |
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|
b05d50eaa6
|
correcting bug in MOM
|
2019-05-08 09:06:14 +02:00 |
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|
bd44ad4ffb
|
correcting bug in read_integrals
|
2019-05-08 08:59:26 +02:00 |
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|
|
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 |
|
|
|
8ad895ad85
|
cleanup excitation_energy
|
2019-04-02 09:59:30 +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 |
|
|
|
6b594c3585
|
clean up
|
2019-03-19 09:49:38 +01:00 |
|
|
|
60269ea3ce
|
UHF code
|
2019-03-19 09:30:14 +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 |
|
|
|
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 |
|
|
|
99acd24d99
|
CCSD(T) coded up
|
2019-03-16 09:06:00 +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 |
|
|
|
86964672d7
|
inital commit for quack
|
2019-02-07 22:49:12 +01:00 |
|
