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e7fa09cbd0
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guess
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2020-03-31 23:33:48 +02:00 |
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196ac67c26
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fix bug in LDA shift
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2020-03-31 22:15:45 +02:00 |
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95e10e2ee8
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correct but in individual energies
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2020-03-31 13:23:28 +02:00 |
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9e8eeb4522
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minor bug
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2020-03-30 23:51:47 +02:00 |
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bbc121c992
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auxiliary energies
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2020-03-30 22:45:05 +02:00 |
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f7fa1de9b3
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shuffle SCF
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2020-03-30 17:50:07 +02:00 |
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e4dcb5fadf
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huckel guess in eDFT
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2020-03-29 21:35:40 +02:00 |
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438a36a82c
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lda centered
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2020-03-29 18:34:09 +02:00 |
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3e72d87adf
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starting implementing B88
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2020-03-28 22:52:45 +01:00 |
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59d798afc9
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fix bug in print energy eDFT
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2020-03-27 20:46:13 +01:00 |
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1b690334d2
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Fix Makefile Thanks toto
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2020-03-27 10:14:38 +01:00 |
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1b3be7ae89
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numgrid project done
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2020-03-25 13:31:15 +01:00 |
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e3af2bb0aa
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numgrid is workin
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2020-03-25 13:03:31 +01:00 |
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ddb940de48
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debug numgrid
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2020-03-25 12:56:28 +01:00 |
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23e752f5d1
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workin on numgrid
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2020-03-25 09:48:58 +01:00 |
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a8d26d6e36
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numgrid test
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2020-03-23 17:26:12 +01:00 |
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d0020765fc
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moved Cx in parameters
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2020-03-18 16:06:29 +01:00 |
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404746ad04
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LIM
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2020-03-18 11:10:21 +01:00 |
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2fdc2b2978
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print energies
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2020-03-18 07:29:54 +01:00 |
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a5163dbbcb
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Debug in progress
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2020-03-17 22:39:04 +01:00 |
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871f11ef40
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eLDA correlation potential under work
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2020-03-17 11:50:05 +01:00 |
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ddc92cfd81
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DD eLDA
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2020-03-17 11:29:20 +01:00 |
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0667c8c5fd
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individual energies for lda correlation
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2020-03-16 23:28:56 +01:00 |
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f1b681b90a
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commit b4 removing LZ routines
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2020-03-16 22:08:04 +01:00 |
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642a217564
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restricted formalism
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2020-03-15 22:37:40 +01:00 |
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3502e5729e
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workin on restricted
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2020-03-15 16:29:43 +01:00 |
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f8bdfb1ceb
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R and U density matrices
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2020-03-15 14:33:53 +01:00 |
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6cff7ad77a
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starting modifying code for clotilde
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2020-03-15 08:23:01 +01:00 |
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0be0d5d8c3
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revive eDFT code
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2020-03-14 23:00:44 +01:00 |
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c477b848ac
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basis correction
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2019-07-09 16:17:10 +02:00 |
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cf996baa88
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dft
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2019-03-17 15:38:39 +01:00 |
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