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6d590f237f
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fix bug in URPA
|
2021-04-01 22:04:23 +02:00 |
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372a1a3b0e
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dipole in UKS
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2021-03-25 11:05:56 +01:00 |
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3d1da67d33
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fix bug
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2021-03-04 15:07:39 +01:00 |
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6daf1dd5ab
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fix bug
|
2021-03-04 15:07:01 +01:00 |
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eeadbf5c55
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fix bug
|
2021-03-04 15:06:16 +01:00 |
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1a33dde2ab
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remove libxc
|
2021-03-01 15:03:44 +01:00 |
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7c1304af91
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UPBE
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2021-03-01 15:01:47 +01:00 |
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5f55c1af4d
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fixing up qsGW Ec
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2021-03-01 14:55:29 +01:00 |
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a7594c270a
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UPBE
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2021-02-26 09:55:10 +01:00 |
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a594e0fa7c
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PW92
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2021-02-25 15:02:35 +01:00 |
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622cf19331
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potental PW92
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2021-02-25 15:02:16 +01:00 |
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272e47ed27
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UVWN3 for Gaussian B3LYP
|
2021-02-25 10:55:08 +01:00 |
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ede8862d67
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fix bug in T matrix
|
2021-02-16 10:00:01 +01:00 |
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6e82622670
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make UKS easier
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2021-02-15 22:31:41 +01:00 |
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0f28af6d50
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Vxc in GW
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2021-02-15 17:27:06 +01:00 |
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de4927aad4
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hybrids
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2021-02-14 22:52:17 +01:00 |
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722d74ae17
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fix KS
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2021-02-14 22:24:52 +01:00 |
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da8c1c691e
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B3LYP works
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2021-02-14 21:54:10 +01:00 |
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05acc90332
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working on structure eDFT code
|
2021-02-13 23:09:52 +01:00 |
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0271024041
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fix bug
|
2021-02-13 22:49:15 +01:00 |
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692962fac2
|
fix bug
|
2021-02-13 22:48:32 +01:00 |
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337e801ecd
|
LYP done
|
2021-02-13 22:31:46 +01:00 |
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e505d6d1a2
|
potential for LYP done
|
2021-02-13 16:06:38 +01:00 |
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d2b3d338a2
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working on LYP potential
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2021-02-12 22:34:20 +01:00 |
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44dfbef766
|
OK with GGA exchange functionals
|
2021-02-12 16:47:40 +01:00 |
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a97b1881b7
|
OK for PBE and G96 exchange
|
2021-02-12 10:41:01 +01:00 |
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5dd286aa43
|
PBE exchange
|
2021-02-11 22:32:48 +01:00 |
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96e3dfe5e0
|
guess mix in eDFT
|
2021-01-31 23:24:25 +01:00 |
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e1bb48eac8
|
fix eDFT for fractional spin
|
2021-01-26 21:28:05 +01:00 |
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bf7cc8dada
|
clean up
|
2020-10-14 23:31:14 +02:00 |
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7af5a35157
|
bug in makefile debug
|
2020-10-14 16:02:09 +02:00 |
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96254cd22d
|
remove examples dir
|
2020-10-14 15:07:35 +02:00 |
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bad6a5a51f
|
merge eDFT in QuAcK
|
2020-10-14 09:44:03 +02:00 |
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cb2f4bc24b
|
remove old dft grid
|
2020-10-14 09:27:42 +02:00 |
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92ba237c47
|
rm xcinfo
|
2020-10-13 20:59:41 +02:00 |
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a5bd9c218b
|
ninja
|
2020-10-13 13:44:24 +02:00 |
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c15ea00351
|
CIS(D) sligntly faster
|
2020-10-02 13:42:21 +02:00 |
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69a0b5193d
|
slow CIS(D) correction (in spinorbital basis)
|
2020-10-01 23:05:23 +02:00 |
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|
680f4cb0e2
|
debugging sf
|
2020-09-30 09:59:18 +02:00 |
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2a498658b3
|
major modification for makefiles
|
2020-09-30 00:10:57 +02:00 |
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|
2ea01fd77e
|
scaling N-centered
|
2020-09-29 11:47:18 +02:00 |
|
Clotilde Marut
|
a96719d0c2
|
scaling of N-centered
|
2020-09-29 09:43:01 +02:00 |
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|
11949b84bc
|
update UGW
|
2020-09-21 16:54:38 +02:00 |
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eb82dd2d67
|
fix homo and lumo
|
2020-09-15 11:18:24 +02:00 |
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|
2142a13bda
|
update eDFT
|
2020-09-15 10:40:51 +02:00 |
|
Clotilde Marut
|
65ca5214b6
|
occnum
|
2020-09-11 11:55:04 +02:00 |
|
Clotilde Marut
|
dbb560f77a
|
fixed the allocate problem for occnum
|
2020-08-04 12:30:52 +02:00 |
|
Clotilde Marut
|
a4870ed165
|
added choice of exchange coefficient and choice of N-centered in the input file
|
2020-08-02 13:09:30 +02:00 |
|
Clotilde Marut
|
e068aab977
|
added occupation numbers of orbitals no and no+1 in input and N-centered weights in read_options
|
2020-08-01 11:45:17 +02:00 |
|
Clotilde Marut
|
9f34d27502
|
fixed the wrong-spin removal/addition problem
|
2020-07-26 17:56:25 +02:00 |
|
Clotilde Marut
|
d1c24948dd
|
correction of EA sign and added Fundamental Gap in the print
|
2020-07-09 10:44:19 +02:00 |
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|
|
253058056b
|
fix correlation individual energies
|
2020-07-08 11:57:04 +02:00 |
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|
467fa5d08c
|
fix correlation keywords
|
2020-07-08 11:26:47 +02:00 |
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|
91a0120eee
|
fix problem with individual energies
|
2020-07-08 10:55:03 +02:00 |
|
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|
cd781a1e11
|
HF works
|
2020-07-06 21:27:28 +02:00 |
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|
|
b70c4e1f7a
|
more structure in the code
|
2020-07-06 20:57:27 +02:00 |
|
|
|
ec22768aa8
|
still cleaning up
|
2020-07-06 15:43:18 +02:00 |
|
|
|
2c2f02d701
|
clean up
|
2020-07-06 15:42:21 +02:00 |
|
Clotilde Marut
|
b5f7e5e6c9
|
testing some modifications
|
2020-07-06 12:19:49 +02:00 |
|
Clotilde Marut
|
372ccd2e4e
|
still looking for some bug
|
2020-07-05 19:04:08 +02:00 |
|
|
|
f3e7222e49
|
looking for a bug
|
2020-07-04 14:32:06 +02:00 |
|
Clotilde Marut
|
22dda9af8b
|
minor modifications
|
2020-07-04 13:19:45 +02:00 |
|
Clotilde Marut
|
0d78b5195c
|
exchange CC parameters modifications in read_options for all methods
|
2020-07-03 11:00:49 +02:00 |
|
Clotilde Marut
|
e8d4938fe5
|
more modifications in the final print for eDFT_UKS
|
2020-07-02 22:15:29 +02:00 |
|
Clotilde Marut
|
09d3b39e63
|
modifications for the parameters of the weight-dependent functionnals
|
2020-07-02 18:49:42 +02:00 |
|
Clotilde Marut
|
c081a2664a
|
starting modifying code for parameters of CC functional
|
2020-07-02 15:40:30 +02:00 |
|
Clotilde Marut
|
1753f4190d
|
clean up unrestricted
|
2020-07-02 14:27:38 +02:00 |
|
|
|
04d1d790f8
|
starting working on fundamental gap with cloclo
|
2020-06-23 15:59:19 +02:00 |
|
|
|
bf7f441d4d
|
RCC
|
2020-06-04 22:41:38 +02:00 |
|
|
|
61832f1259
|
GW gap warning and antiresonnant term
|
2020-05-15 13:08:07 +02:00 |
|
|
|
431eab634d
|
saving eDFT
|
2020-05-05 16:45:10 +02:00 |
|
|
|
d91631f73f
|
Done with 3st ensemble
|
2020-04-27 23:04:00 +02:00 |
|
|
|
2ce6b12854
|
Three-state extension and MOM
|
2020-04-26 23:17:27 +02:00 |
|
|
|
b96ea676fd
|
b4 removing soG0T0
|
2020-04-13 11:33:48 +02:00 |
|
|
|
ca2186bc6f
|
remove GIC print
|
2020-04-09 21:58:10 +02:00 |
|
|
|
4587d3ff5c
|
update stretched H2
|
2020-04-09 14:31:50 +02:00 |
|
|
|
e11d1a94dd
|
GIC functional working
|
2020-04-06 23:34:49 +02:00 |
|
|
|
614bf19a9c
|
B88 for ensemble starting implementation
|
2020-04-06 22:27:13 +02:00 |
|
|
|
192a6345de
|
GIC functional
|
2020-04-06 19:40:42 +02:00 |
|
|
|
5a80b38685
|
individual energies for HF
|
2020-04-02 09:53:36 +02:00 |
|
|
|
f39341ab82
|
hartree ind energy
|
2020-04-01 23:15:57 +02:00 |
|
|
|
2eddd491bf
|
individual energies fixed at fucking last
|
2020-04-01 22:59:52 +02:00 |
|
|
|
e7fa09cbd0
|
guess
|
2020-03-31 23:33:48 +02:00 |
|
|
|
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 |
|
|
|
af9660b004
|
fix bug in RMFL20
|
2020-03-31 12:39:26 +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 |
|
|
|
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 |
|
|
|
1e65d1cf1f
|
numgrid works
|
2020-03-25 11:25:48 +01:00 |
|
|
|
f6323a55e4
|
build and allocate numgrid
|
2020-03-25 10:39:45 +01:00 |
|
