mirror of
https://github.com/pfloos/quack
synced 2024-08-27 14:41:45 +02:00
clean up
This commit is contained in:
parent
9e3c3f9c89
commit
395da84680
@ -2,4 +2,4 @@
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2 9 9 0 0
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2 9 9 0 0
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# Znuc x y z
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# Znuc x y z
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F 0. 0. 0.
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F 0. 0. 0.
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F 0. 0. 3
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F 0. 0. 2.67
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@ -2,4 +2,4 @@
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2 2 2 0 0
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2 2 2 0 0
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# Znuc x y z
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# Znuc x y z
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Li 0. 0. 0.
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Li 0. 0. 0.
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H 0. 0. 3.05
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H 0. 0. 3.01
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@ -2,4 +2,4 @@
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2 7 7 0 0
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2 7 7 0 0
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# Znuc x y z
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# Znuc x y z
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N 0. 0. 0.
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N 0. 0. 0.
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N 0. 0. 2.067
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N 0. 0. 3.4
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106
input/basis
106
input/basis
@ -1,58 +1,64 @@
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1 6
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1 6
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S 8
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S 9
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1 14710.0000000 0.0007210
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1 9.046000E+03 7.000000E-04
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2 2207.0000000 0.0055530
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2 1.357000E+03 5.389000E-03
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3 502.8000000 0.0282670
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3 3.093000E+02 2.740600E-02
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4 142.6000000 0.1064440
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4 8.773000E+01 1.032070E-01
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5 46.4700000 0.2868140
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5 2.856000E+01 2.787230E-01
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6 16.7000000 0.4486410
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6 1.021000E+01 4.485400E-01
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7 6.3560000 0.2647610
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7 3.838000E+00 2.782380E-01
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8 1.3160000 0.0153330
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8 7.466000E-01 1.544000E-02
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S 8
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9 2.248000E-01 -2.864000E-03
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1 14710.0000000 -0.0001650
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S 9
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2 2207.0000000 -0.0013080
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1 9.046000E+03 -1.530000E-04
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3 502.8000000 -0.0064950
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2 1.357000E+03 -1.208000E-03
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4 142.6000000 -0.0266910
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3 3.093000E+02 -5.992000E-03
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5 46.4700000 -0.0736900
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4 8.773000E+01 -2.454400E-02
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6 16.7000000 -0.1707760
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5 2.856000E+01 -6.745900E-02
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7 6.3560000 -0.1123270
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6 1.021000E+01 -1.580780E-01
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8 1.3160000 0.5628140
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7 3.838000E+00 -1.218310E-01
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8 7.466000E-01 5.490030E-01
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9 2.248000E-01 5.788150E-01
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S 1
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S 1
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1 0.3897000 1.0000000
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1 2.248000E-01 1.000000E+00
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P 3
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P 4
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1 22.6700000 0.0448780
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1 1.355000E+01 3.991900E-02
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2 4.9770000 0.2357180
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2 2.917000E+00 2.171690E-01
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3 1.3470000 0.5085210
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3 7.973000E-01 5.103190E-01
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4 2.185000E-01 4.622140E-01
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P 1
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P 1
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1 0.3471000 1.0000000
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1 2.185000E-01 1.000000E+00
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D 1
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D 1
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1 1.6400000 1.0000000
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1 8.170000E-01 1.0000000
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2 6
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2 6
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S 8
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S 9
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1 14710.0000000 0.0007210
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1 9.046000E+03 7.000000E-04
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2 2207.0000000 0.0055530
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2 1.357000E+03 5.389000E-03
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3 502.8000000 0.0282670
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3 3.093000E+02 2.740600E-02
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4 142.6000000 0.1064440
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4 8.773000E+01 1.032070E-01
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5 46.4700000 0.2868140
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5 2.856000E+01 2.787230E-01
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6 16.7000000 0.4486410
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6 1.021000E+01 4.485400E-01
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7 6.3560000 0.2647610
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7 3.838000E+00 2.782380E-01
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8 1.3160000 0.0153330
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8 7.466000E-01 1.544000E-02
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S 8
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9 2.248000E-01 -2.864000E-03
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1 14710.0000000 -0.0001650
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S 9
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2 2207.0000000 -0.0013080
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1 9.046000E+03 -1.530000E-04
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3 502.8000000 -0.0064950
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2 1.357000E+03 -1.208000E-03
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4 142.6000000 -0.0266910
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3 3.093000E+02 -5.992000E-03
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5 46.4700000 -0.0736900
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4 8.773000E+01 -2.454400E-02
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6 16.7000000 -0.1707760
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5 2.856000E+01 -6.745900E-02
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7 6.3560000 -0.1123270
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6 1.021000E+01 -1.580780E-01
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8 1.3160000 0.5628140
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7 3.838000E+00 -1.218310E-01
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8 7.466000E-01 5.490030E-01
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9 2.248000E-01 5.788150E-01
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S 1
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S 1
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1 0.3897000 1.0000000
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1 2.248000E-01 1.000000E+00
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P 3
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P 4
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1 22.6700000 0.0448780
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1 1.355000E+01 3.991900E-02
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2 4.9770000 0.2357180
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2 2.917000E+00 2.171690E-01
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3 1.3470000 0.5085210
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3 7.973000E-01 5.103190E-01
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4 2.185000E-01 4.622140E-01
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P 1
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P 1
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1 0.3471000 1.0000000
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1 2.185000E-01 1.000000E+00
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D 1
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D 1
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1 1.6400000 1.0000000
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1 8.170000E-01 1.0000000
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@ -1,5 +1,5 @@
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# nAt nEla nElb nCore nRyd
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# nAt nEla nElb nCore nRyd
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2 9 9 0 0
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2 7 7 0 0
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# Znuc x y z
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# Znuc x y z
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F 0. 0. 0.
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N 0. 0. 0.
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F 0. 0. 3
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N 0. 0. 3.4
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@ -1,4 +1,4 @@
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2
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2
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F 0.0000000000 0.0000000000 0.0000000000
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N 0.0000000000 0.0000000000 0.0000000000
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F 0.0000000000 0.0000000000 1.5875317470
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N 0.0000000000 0.0000000000 1.7992026466
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106
input/weight
106
input/weight
@ -1,58 +1,64 @@
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1 6
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1 6
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S 8
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S 9
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1 14710.0000000 0.0007210
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1 9.046000E+03 7.000000E-04
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2 2207.0000000 0.0055530
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2 1.357000E+03 5.389000E-03
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3 502.8000000 0.0282670
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3 3.093000E+02 2.740600E-02
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4 142.6000000 0.1064440
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4 8.773000E+01 1.032070E-01
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5 46.4700000 0.2868140
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5 2.856000E+01 2.787230E-01
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6 16.7000000 0.4486410
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6 1.021000E+01 4.485400E-01
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7 6.3560000 0.2647610
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7 3.838000E+00 2.782380E-01
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8 1.3160000 0.0153330
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8 7.466000E-01 1.544000E-02
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S 8
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9 2.248000E-01 -2.864000E-03
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1 14710.0000000 -0.0001650
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S 9
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2 2207.0000000 -0.0013080
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1 9.046000E+03 -1.530000E-04
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3 502.8000000 -0.0064950
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2 1.357000E+03 -1.208000E-03
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4 142.6000000 -0.0266910
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3 3.093000E+02 -5.992000E-03
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5 46.4700000 -0.0736900
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4 8.773000E+01 -2.454400E-02
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6 16.7000000 -0.1707760
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5 2.856000E+01 -6.745900E-02
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7 6.3560000 -0.1123270
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6 1.021000E+01 -1.580780E-01
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8 1.3160000 0.5628140
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7 3.838000E+00 -1.218310E-01
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8 7.466000E-01 5.490030E-01
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9 2.248000E-01 5.788150E-01
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S 1
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S 1
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1 0.3897000 1.0000000
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1 2.248000E-01 1.000000E+00
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P 3
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P 4
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1 22.6700000 0.0448780
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1 1.355000E+01 3.991900E-02
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2 4.9770000 0.2357180
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2 2.917000E+00 2.171690E-01
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3 1.3470000 0.5085210
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3 7.973000E-01 5.103190E-01
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4 2.185000E-01 4.622140E-01
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P 1
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P 1
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1 0.3471000 1.0000000
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1 2.185000E-01 1.000000E+00
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D 1
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D 1
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1 1.6400000 1.0000000
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1 8.170000E-01 1.0000000
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2 6
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2 6
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S 8
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S 9
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1 14710.0000000 0.0007210
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1 9.046000E+03 7.000000E-04
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2 2207.0000000 0.0055530
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2 1.357000E+03 5.389000E-03
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3 502.8000000 0.0282670
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3 3.093000E+02 2.740600E-02
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4 142.6000000 0.1064440
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4 8.773000E+01 1.032070E-01
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5 46.4700000 0.2868140
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5 2.856000E+01 2.787230E-01
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6 16.7000000 0.4486410
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6 1.021000E+01 4.485400E-01
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7 6.3560000 0.2647610
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7 3.838000E+00 2.782380E-01
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8 1.3160000 0.0153330
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8 7.466000E-01 1.544000E-02
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S 8
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9 2.248000E-01 -2.864000E-03
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1 14710.0000000 -0.0001650
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S 9
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2 2207.0000000 -0.0013080
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1 9.046000E+03 -1.530000E-04
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3 502.8000000 -0.0064950
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2 1.357000E+03 -1.208000E-03
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4 142.6000000 -0.0266910
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3 3.093000E+02 -5.992000E-03
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5 46.4700000 -0.0736900
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4 8.773000E+01 -2.454400E-02
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6 16.7000000 -0.1707760
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5 2.856000E+01 -6.745900E-02
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7 6.3560000 -0.1123270
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6 1.021000E+01 -1.580780E-01
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8 1.3160000 0.5628140
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7 3.838000E+00 -1.218310E-01
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8 7.466000E-01 5.490030E-01
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9 2.248000E-01 5.788150E-01
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S 1
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S 1
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1 0.3897000 1.0000000
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1 2.248000E-01 1.000000E+00
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P 3
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P 4
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1 22.6700000 0.0448780
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1 1.355000E+01 3.991900E-02
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2 4.9770000 0.2357180
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2 2.917000E+00 2.171690E-01
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3 1.3470000 0.5085210
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3 7.973000E-01 5.103190E-01
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4 2.185000E-01 4.622140E-01
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P 1
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P 1
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1 0.3471000 1.0000000
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1 2.185000E-01 1.000000E+00
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D 1
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D 1
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1 1.6400000 1.0000000
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1 8.170000E-01 1.0000000
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@ -1,9 +1,9 @@
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#! /bin/bash
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#! /bin/bash
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MOL="LiH"
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MOL="LiH"
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BASIS="cc-pvtz"
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BASIS="cc-pvqz"
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R_START=3.00
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R_START=3.010
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R_END=3.05
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R_END=3.020
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DR=0.001
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DR=0.001
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for R in $(seq $R_START $DR $R_END)
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for R in $(seq $R_START $DR $R_END)
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#! /bin/bash
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#! /bin/bash
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MOL="N2"
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MOL="N2"
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BASIS="cc-pvtz"
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BASIS="cc-pvdz"
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R_START=2.060
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R_START=1.5
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R_END=2.080
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R_END=3.5
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DR=0.001
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DR=0.1
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for R in $(seq $R_START $DR $R_END)
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for R in $(seq $R_START $DR $R_END)
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do
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do
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@ -20,7 +20,6 @@ subroutine ACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,ER
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integer :: ia,jb,kc
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integer :: ia,jb,kc
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double precision :: delta_spin
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double precision :: delta_spin
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double precision :: delta_Kx
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double precision :: delta_Kx
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double precision,allocatable :: P(:,:)
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double precision,allocatable :: Ap(:,:)
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double precision,allocatable :: Ap(:,:)
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double precision,allocatable :: Bp(:,:)
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double precision,allocatable :: Bp(:,:)
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double precision,allocatable :: X(:,:)
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double precision,allocatable :: X(:,:)
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@ -44,15 +43,7 @@ subroutine ACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,ER
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! Memory allocation
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! Memory allocation
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allocate(P(nS,nS),Ap(nS,nS),Bp(nS,nS),X(nS,nS),Y(nS,nS))
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allocate(Ap(nS,nS),Bp(nS,nS),X(nS,nS),Y(nS,nS))
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! Compute P = (X+Y)^T.(X+Y) - 1
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P(:,:) = matmul(transpose(XpY),XpY)
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do ia=1,nS
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P(ia,ia) = P(ia,ia) - 1d0
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enddo
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! Compute Aiajb = (ia|bj) and Biajb = (ia|jb)
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! Compute Aiajb = (ia|bj) and Biajb = (ia|jb)
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@ -78,8 +69,6 @@ subroutine ACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,ER
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! Compute Tr(K x P_lambda)
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! Compute Tr(K x P_lambda)
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! EcAC = trace_matrix(nS,matmul(Ap,P))
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X(:,:) = 0.5d0*(XpY(:,:) + XmY(:,:))
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X(:,:) = 0.5d0*(XpY(:,:) + XmY(:,:))
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Y(:,:) = 0.5d0*(XpY(:,:) - XmY(:,:))
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Y(:,:) = 0.5d0*(XpY(:,:) - XmY(:,:))
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@ -94,6 +94,7 @@ subroutine RPA(doACFDT,exchange_kernel,singlet_manifold,triplet_manifold,eta, &
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write(*,*)
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write(*,*)
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! Compute the correlation energy via the adiabatic connection
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! Compute the correlation energy via the adiabatic connection
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! Switch off ACFDT for RPA as the trace formula is equivalent
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if(doACFDT) then
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if(doACFDT) then
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Block a user