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f39341ab82
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hartree ind energy
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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
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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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af9660b004
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fix bug in RMFL20
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2020-03-31 12:39:26 +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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7763d7d1a0
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makefile
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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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fb012773cb
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seg fault fix
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2020-03-25 22:11:00 +01:00 |
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f700c431d6
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sort ppRPA
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2020-03-25 21:10:21 +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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1e65d1cf1f
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numgrid works
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2020-03-25 11:25:48 +01:00 |
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f6323a55e4
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build and allocate numgrid
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2020-03-25 10:39:45 +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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08a4d4e4e9
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spinorbital G0T0 OK
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2020-03-24 14:55:22 +01:00 |
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5ef788cbc9
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pCCD and ppRPA
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2020-03-24 12:28:56 +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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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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a13ab94a52
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FC in pCCD
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2020-03-22 22:22:47 +01:00 |
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d4e45efeec
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scripts
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2020-03-22 20:34:12 +01:00 |
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3c050ffe4f
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Radovan fix numgrid
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2020-03-22 15:33:49 +01:00 |
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afedbf6999
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Merge pull request #1 from bast/ignore-objects
Ignore generated object files
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2020-03-22 15:27:30 +01:00 |
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Radovan Bast
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5b85c687a2
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ignore src/eDFT/obj/*.o
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2020-03-22 15:25:16 +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
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2020-03-21 22:50:43 +01:00 |
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a3eef79eed
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more examples
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2020-03-21 21:14:07 +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
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2020-03-21 16:31:39 +01:00 |
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97d5958add
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GF clean up
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2020-03-19 10:59:20 +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
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GF clean up
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2020-03-19 10:21:18 +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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bfd5131dae
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LIM
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2020-03-18 11:10:29 +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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862b34099a
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more examples
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2020-03-17 21:34:59 +01:00 |
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954e6d2a29
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RMFL20 done
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2020-03-17 19:35:00 +01:00 |
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c7434afdc2
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eLDA correlation potential under work
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2020-03-17 11:50:11 +01:00 |
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