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ec22768aa8
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still cleaning up
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2020-07-06 15:43:18 +02:00 |
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2c2f02d701
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clean up
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2020-07-06 15:42:21 +02:00 |
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Clotilde Marut
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b5f7e5e6c9
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testing some modifications
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2020-07-06 12:19:49 +02:00 |
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Clotilde Marut
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372ccd2e4e
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still looking for some bug
|
2020-07-05 19:04:08 +02:00 |
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f3e7222e49
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looking for a bug
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2020-07-04 14:32:06 +02:00 |
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Clotilde Marut
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22dda9af8b
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minor modifications
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2020-07-04 13:19:45 +02:00 |
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Clotilde Marut
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0d78b5195c
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exchange CC parameters modifications in read_options for all methods
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2020-07-03 11:00:49 +02:00 |
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Clotilde Marut
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e8d4938fe5
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more modifications in the final print for eDFT_UKS
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2020-07-02 22:15:29 +02:00 |
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Clotilde Marut
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09d3b39e63
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modifications for the parameters of the weight-dependent functionnals
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2020-07-02 18:49:42 +02:00 |
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Clotilde Marut
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c081a2664a
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starting modifying code for parameters of CC functional
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2020-07-02 15:40:30 +02:00 |
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Clotilde Marut
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1753f4190d
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clean up unrestricted
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2020-07-02 14:27:38 +02:00 |
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04d1d790f8
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starting working on fundamental gap with cloclo
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2020-06-23 15:59:19 +02:00 |
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bf7f441d4d
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RCC
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2020-06-04 22:41:38 +02:00 |
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61832f1259
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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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b96ea676fd
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b4 removing soG0T0
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2020-04-13 11:33:48 +02:00 |
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ca2186bc6f
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remove GIC print
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2020-04-09 21:58:10 +02:00 |
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4587d3ff5c
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update stretched H2
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2020-04-09 14:31:50 +02:00 |
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e11d1a94dd
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GIC functional working
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2020-04-06 23:34:49 +02:00 |
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614bf19a9c
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B88 for ensemble starting implementation
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2020-04-06 22:27:13 +02:00 |
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192a6345de
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GIC functional
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2020-04-06 19:40:42 +02:00 |
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5a80b38685
|
individual energies for HF
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2020-04-02 09:53:36 +02:00 |
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f39341ab82
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hartree ind energy
|
2020-04-01 23:15:57 +02:00 |
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2eddd491bf
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individual energies fixed at fucking last
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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 |
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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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1e65d1cf1f
|
numgrid works
|
2020-03-25 11:25:48 +01:00 |
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f6323a55e4
|
build and allocate numgrid
|
2020-03-25 10:39:45 +01:00 |
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23e752f5d1
|
workin on numgrid
|
2020-03-25 09:48:58 +01:00 |
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5ef788cbc9
|
pCCD and ppRPA
|
2020-03-24 12:28:56 +01:00 |
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a8d26d6e36
|
numgrid test
|
2020-03-23 17:26:12 +01:00 |
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|
002e653cbb
|
fix bug in eDFT
|
2020-03-23 08:53:19 +01:00 |
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3c050ffe4f
|
Radovan fix numgrid
|
2020-03-22 15:33:49 +01:00 |
|
Radovan Bast
|
5b85c687a2
|
ignore src/eDFT/obj/*.o
|
2020-03-22 15:25:16 +01:00 |
|
