Clotilde Marut
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65ca5214b6
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occnum
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2020-09-11 11:55:04 +02:00 |
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Clotilde Marut
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dbb560f77a
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fixed the allocate problem for occnum
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2020-08-04 12:30:52 +02:00 |
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Clotilde Marut
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a4870ed165
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added choice of exchange coefficient and choice of N-centered in the input file
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2020-08-02 13:09:30 +02:00 |
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Clotilde Marut
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e068aab977
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added occupation numbers of orbitals no and no+1 in input and N-centered weights in read_options
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2020-08-01 11:45:17 +02:00 |
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b70c4e1f7a
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more structure in the code
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2020-07-06 20:57:27 +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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1753f4190d
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clean up unrestricted
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2020-07-02 14:27:38 +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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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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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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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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bbc121c992
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auxiliary energies
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2020-03-30 22:45:05 +02:00 |
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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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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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954e6d2a29
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RMFL20 done
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2020-03-17 19:35:00 +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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b9d0e40407
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more rm LZ
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2020-03-16 22:10:42 +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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81ca41a2f6
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restricted subroutines
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2020-03-15 16:30:18 +01:00 |
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