mirror of
https://github.com/pfloos/quack
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fix bug in BSE triplet
This commit is contained in:
parent
da8ef4fa5b
commit
b6bbeb3f3b
240
examples/basis.CN3.aug-cc-pvtz
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240
examples/basis.CN3.aug-cc-pvtz
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1 8236.0000000 0.0005310
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2 1235.0000000 0.0041080
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3 280.8000000 0.0210870
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4 79.2700000 0.0818530
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5 25.5900000 0.2348170
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6 8.9970000 0.4344010
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7 3.3190000 0.3461290
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8 0.3643000 -0.0089830
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S 8
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1 8236.0000000 -0.0001130
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2 1235.0000000 -0.0008780
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3 280.8000000 -0.0045400
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4 79.2700000 -0.0181330
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5 25.5900000 -0.0557600
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6 8.9970000 -0.1268950
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7 3.3190000 -0.1703520
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8 0.3643000 0.5986840
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S 1
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1 0.9059000 1.0000000
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S 1
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1 0.1285000 1.0000000
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S 1
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1 0.0440200 1.0000000
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P 3
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1 18.7100000 0.0140310
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2 4.1330000 0.0868660
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3 1.2000000 0.2902160
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P 1
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1 0.3827000 1.0000000
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P 1
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1 0.1209000 1.0000000
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P 1
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1 0.0356900 1.0000000
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D 1
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1 1.0970000 1.0000000
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D 1
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1 0.3180000 1.0000000
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D 1
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1 0.1000000 1.0000000
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F 1
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1 0.7610000 1.0000000
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F 1
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1 0.2680000 1.0000000
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2 14
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S 8
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1 11420.0000000 0.0005230
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2 1712.0000000 0.0040450
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3 389.3000000 0.0207750
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4 110.0000000 0.0807270
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5 35.5700000 0.2330740
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6 12.5400000 0.4335010
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7 4.6440000 0.3474720
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8 0.5118000 -0.0085080
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S 8
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1 11420.0000000 -0.0001150
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2 1712.0000000 -0.0008950
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3 389.3000000 -0.0046240
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4 110.0000000 -0.0185280
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5 35.5700000 -0.0573390
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6 12.5400000 -0.1320760
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7 4.6440000 -0.1725100
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8 0.5118000 0.5999440
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S 1
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1 1.2930000 1.0000000
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S 1
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1 0.1787000 1.0000000
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S 1
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1 0.0576000 1.0000000
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P 3
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1 26.6300000 0.0146700
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2 5.9480000 0.0917640
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3 1.7420000 0.2986830
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P 1
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1 0.5550000 1.0000000
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P 1
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1 0.1725000 1.0000000
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P 1
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1 0.0491000 1.0000000
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D 1
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1 1.6540000 1.0000000
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D 1
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1 0.4690000 1.0000000
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D 1
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1 0.1510000 1.0000000
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F 1
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1 1.0930000 1.0000000
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F 1
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1 0.3640000 1.0000000
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3 14
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S 8
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1 11420.0000000 0.0005230
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2 1712.0000000 0.0040450
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3 389.3000000 0.0207750
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4 110.0000000 0.0807270
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5 35.5700000 0.2330740
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6 12.5400000 0.4335010
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7 4.6440000 0.3474720
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8 0.5118000 -0.0085080
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S 8
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1 11420.0000000 -0.0001150
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2 1712.0000000 -0.0008950
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3 389.3000000 -0.0046240
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4 110.0000000 -0.0185280
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5 35.5700000 -0.0573390
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6 12.5400000 -0.1320760
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7 4.6440000 -0.1725100
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8 0.5118000 0.5999440
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S 1
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1 1.2930000 1.0000000
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S 1
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1 0.1787000 1.0000000
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S 1
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1 0.0576000 1.0000000
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P 3
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1 26.6300000 0.0146700
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2 5.9480000 0.0917640
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3 1.7420000 0.2986830
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P 1
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1 0.5550000 1.0000000
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P 1
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1 0.1725000 1.0000000
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P 1
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1 0.0491000 1.0000000
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D 1
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1 1.6540000 1.0000000
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D 1
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1 0.4690000 1.0000000
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D 1
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1 0.1510000 1.0000000
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F 1
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1 1.0930000 1.0000000
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F 1
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1 0.3640000 1.0000000
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4 9
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S 3
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1 33.8700000 0.0060680
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2 5.0950000 0.0453080
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3 1.1590000 0.2028220
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S 1
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1 0.3258000 1.0000000
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S 1
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1 0.1027000 1.0000000
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S 1
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1 0.0252600 1.0000000
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P 1
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1 1.4070000 1.0000000
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P 1
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1 0.3880000 1.0000000
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P 1
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1 0.1020000 1.0000000
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D 1
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1 1.0570000 1.0000000
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D 1
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1 0.2470000 1.0000000
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5 9
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S 3
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1 33.8700000 0.0060680
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2 5.0950000 0.0453080
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3 1.1590000 0.2028220
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S 1
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1 0.3258000 1.0000000
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S 1
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1 0.1027000 1.0000000
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S 1
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1 0.0252600 1.0000000
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P 1
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1 1.4070000 1.0000000
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P 1
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1 0.3880000 1.0000000
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P 1
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1 0.1020000 1.0000000
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D 1
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1 1.0570000 1.0000000
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D 1
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1 0.2470000 1.0000000
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1 33.8700000 0.0060680
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2 5.0950000 0.0453080
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3 1.1590000 0.2028220
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S 1
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1 0.3258000 1.0000000
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1 0.1027000 1.0000000
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1 0.0252600 1.0000000
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P 1
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1 1.4070000 1.0000000
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P 1
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1 0.3880000 1.0000000
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P 1
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1 0.1020000 1.0000000
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1 1.0570000 1.0000000
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1 0.2470000 1.0000000
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1 33.8700000 0.0060680
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2 5.0950000 0.0453080
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3 1.1590000 0.2028220
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S 1
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1 0.3258000 1.0000000
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1 0.1027000 1.0000000
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1 0.0252600 1.0000000
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1 1.4070000 1.0000000
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P 1
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1 0.3880000 1.0000000
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P 1
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1 0.1020000 1.0000000
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1 1.0570000 1.0000000
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1 0.2470000 1.0000000
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1 33.8700000 0.0060680
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2 5.0950000 0.0453080
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3 1.1590000 0.2028220
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1 0.3258000 1.0000000
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1 0.1027000 1.0000000
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1 0.0252600 1.0000000
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1 1.4070000 1.0000000
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1 0.3880000 1.0000000
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1 0.1020000 1.0000000
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1 1.0570000 1.0000000
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1 0.2470000 1.0000000
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192
examples/basis.acrolein.aug-cc-pvdz
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192
examples/basis.acrolein.aug-cc-pvdz
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1 6665.0000000 0.0006920
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2 1000.0000000 0.0053290
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3 228.0000000 0.0270770
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4 64.7100000 0.1017180
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5 21.0600000 0.2747400
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6 7.4950000 0.4485640
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7 2.7970000 0.2850740
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8 0.5215000 0.0152040
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S 8
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1 6665.0000000 -0.0001460
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2 1000.0000000 -0.0011540
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3 228.0000000 -0.0057250
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4 64.7100000 -0.0233120
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5 21.0600000 -0.0639550
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6 7.4950000 -0.1499810
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7 2.7970000 -0.1272620
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8 0.5215000 0.5445290
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S 1
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1 0.1596000 1.0000000
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S 1
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1 0.0469000 1.0000000
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P 3
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1 9.4390000 0.0381090
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2 2.0020000 0.2094800
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3 0.5456000 0.5085570
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P 1
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1 0.1517000 1.0000000
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P 1
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1 0.0404100 1.0000000
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D 1
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1 0.5500000 1.0000000
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1 0.1510000 1.0000000
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1 6665.0000000 0.0006920
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2 1000.0000000 0.0053290
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3 228.0000000 0.0270770
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4 64.7100000 0.1017180
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5 21.0600000 0.2747400
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6 7.4950000 0.4485640
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7 2.7970000 0.2850740
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8 0.5215000 0.0152040
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1 6665.0000000 -0.0001460
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2 1000.0000000 -0.0011540
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3 228.0000000 -0.0057250
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4 64.7100000 -0.0233120
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5 21.0600000 -0.0639550
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6 7.4950000 -0.1499810
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7 2.7970000 -0.1272620
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8 0.5215000 0.5445290
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1 0.1596000 1.0000000
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1 0.0469000 1.0000000
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1 9.4390000 0.0381090
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2 2.0020000 0.2094800
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3 0.5456000 0.5085570
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P 1
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1 0.1517000 1.0000000
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1 0.0404100 1.0000000
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D 1
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1 0.5500000 1.0000000
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1 0.1510000 1.0000000
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1 6665.0000000 0.0006920
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2 1000.0000000 0.0053290
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3 228.0000000 0.0270770
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4 64.7100000 0.1017180
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5 21.0600000 0.2747400
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6 7.4950000 0.4485640
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7 2.7970000 0.2850740
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8 0.5215000 0.0152040
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1 6665.0000000 -0.0001460
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2 1000.0000000 -0.0011540
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3 228.0000000 -0.0057250
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4 64.7100000 -0.0233120
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5 21.0600000 -0.0639550
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6 7.4950000 -0.1499810
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7 2.7970000 -0.1272620
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8 0.5215000 0.5445290
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1 0.1596000 1.0000000
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1 0.0469000 1.0000000
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1 9.4390000 0.0381090
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2 2.0020000 0.2094800
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3 0.5456000 0.5085570
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1 0.1517000 1.0000000
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1 0.0404100 1.0000000
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1 0.5500000 1.0000000
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1 0.1510000 1.0000000
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1 11720.0000000 0.0007100
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2 1759.0000000 0.0054700
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3 400.8000000 0.0278370
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4 113.7000000 0.1048000
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5 37.0300000 0.2830620
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6 13.2700000 0.4487190
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7 5.0250000 0.2709520
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8 1.0130000 0.0154580
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1 11720.0000000 -0.0001600
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2 1759.0000000 -0.0012630
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3 400.8000000 -0.0062670
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4 113.7000000 -0.0257160
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5 37.0300000 -0.0709240
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6 13.2700000 -0.1654110
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7 5.0250000 -0.1169550
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8 1.0130000 0.5573680
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S 1
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1 0.3023000 1.0000000
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1 0.0789600 1.0000000
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P 3
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1 17.7000000 0.0430180
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2 3.8540000 0.2289130
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3 1.0460000 0.5087280
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P 1
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1 0.2753000 1.0000000
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P 1
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1 0.0685600 1.0000000
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D 1
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1 1.1850000 1.0000000
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1 0.3320000 1.0000000
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1 13.0100000 0.0196850
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2 1.9620000 0.1379770
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3 0.4446000 0.4781480
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S 1
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1 0.1220000 1.0000000
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S 1
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1 0.0297400 1.0000000
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1 0.7270000 1.0000000
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1 0.1410000 1.0000000
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1 13.0100000 0.0196850
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2 1.9620000 0.1379770
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3 0.4446000 0.4781480
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1 0.1220000 1.0000000
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1 0.0297400 1.0000000
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P 1
|
||||||
|
1 0.7270000 1.0000000
|
||||||
|
P 1
|
||||||
|
1 0.1410000 1.0000000
|
||||||
|
7 5
|
||||||
|
S 3
|
||||||
|
1 13.0100000 0.0196850
|
||||||
|
2 1.9620000 0.1379770
|
||||||
|
3 0.4446000 0.4781480
|
||||||
|
S 1
|
||||||
|
1 0.1220000 1.0000000
|
||||||
|
S 1
|
||||||
|
1 0.0297400 1.0000000
|
||||||
|
P 1
|
||||||
|
1 0.7270000 1.0000000
|
||||||
|
P 1
|
||||||
|
1 0.1410000 1.0000000
|
||||||
|
8 5
|
||||||
|
S 3
|
||||||
|
1 13.0100000 0.0196850
|
||||||
|
2 1.9620000 0.1379770
|
||||||
|
3 0.4446000 0.4781480
|
||||||
|
S 1
|
||||||
|
1 0.1220000 1.0000000
|
||||||
|
S 1
|
||||||
|
1 0.0297400 1.0000000
|
||||||
|
P 1
|
||||||
|
1 0.7270000 1.0000000
|
||||||
|
P 1
|
||||||
|
1 0.1410000 1.0000000
|
218
examples/basis.butadiene.aug-cc-pvdz
Normal file
218
examples/basis.butadiene.aug-cc-pvdz
Normal file
@ -0,0 +1,218 @@
|
|||||||
|
1 9
|
||||||
|
S 8
|
||||||
|
1 6665.0000000 0.0006920
|
||||||
|
2 1000.0000000 0.0053290
|
||||||
|
3 228.0000000 0.0270770
|
||||||
|
4 64.7100000 0.1017180
|
||||||
|
5 21.0600000 0.2747400
|
||||||
|
6 7.4950000 0.4485640
|
||||||
|
7 2.7970000 0.2850740
|
||||||
|
8 0.5215000 0.0152040
|
||||||
|
S 8
|
||||||
|
1 6665.0000000 -0.0001460
|
||||||
|
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|
||||||
|
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|
||||||
|
4 64.7100000 -0.0233120
|
||||||
|
5 21.0600000 -0.0639550
|
||||||
|
6 7.4950000 -0.1499810
|
||||||
|
7 2.7970000 -0.1272620
|
||||||
|
8 0.5215000 0.5445290
|
||||||
|
S 1
|
||||||
|
1 0.1596000 1.0000000
|
||||||
|
S 1
|
||||||
|
1 0.0469000 1.0000000
|
||||||
|
P 3
|
||||||
|
1 9.4390000 0.0381090
|
||||||
|
2 2.0020000 0.2094800
|
||||||
|
3 0.5456000 0.5085570
|
||||||
|
P 1
|
||||||
|
1 0.1517000 1.0000000
|
||||||
|
P 1
|
||||||
|
1 0.0404100 1.0000000
|
||||||
|
D 1
|
||||||
|
1 0.5500000 1.0000000
|
||||||
|
D 1
|
||||||
|
1 0.1510000 1.0000000
|
||||||
|
2 9
|
||||||
|
S 8
|
||||||
|
1 6665.0000000 0.0006920
|
||||||
|
2 1000.0000000 0.0053290
|
||||||
|
3 228.0000000 0.0270770
|
||||||
|
4 64.7100000 0.1017180
|
||||||
|
5 21.0600000 0.2747400
|
||||||
|
6 7.4950000 0.4485640
|
||||||
|
7 2.7970000 0.2850740
|
||||||
|
8 0.5215000 0.0152040
|
||||||
|
S 8
|
||||||
|
1 6665.0000000 -0.0001460
|
||||||
|
2 1000.0000000 -0.0011540
|
||||||
|
3 228.0000000 -0.0057250
|
||||||
|
4 64.7100000 -0.0233120
|
||||||
|
5 21.0600000 -0.0639550
|
||||||
|
6 7.4950000 -0.1499810
|
||||||
|
7 2.7970000 -0.1272620
|
||||||
|
8 0.5215000 0.5445290
|
||||||
|
S 1
|
||||||
|
1 0.1596000 1.0000000
|
||||||
|
S 1
|
||||||
|
1 0.0469000 1.0000000
|
||||||
|
P 3
|
||||||
|
1 9.4390000 0.0381090
|
||||||
|
2 2.0020000 0.2094800
|
||||||
|
3 0.5456000 0.5085570
|
||||||
|
P 1
|
||||||
|
1 0.1517000 1.0000000
|
||||||
|
P 1
|
||||||
|
1 0.0404100 1.0000000
|
||||||
|
D 1
|
||||||
|
1 0.5500000 1.0000000
|
||||||
|
D 1
|
||||||
|
1 0.1510000 1.0000000
|
||||||
|
3 9
|
||||||
|
S 8
|
||||||
|
1 6665.0000000 0.0006920
|
||||||
|
2 1000.0000000 0.0053290
|
||||||
|
3 228.0000000 0.0270770
|
||||||
|
4 64.7100000 0.1017180
|
||||||
|
5 21.0600000 0.2747400
|
||||||
|
6 7.4950000 0.4485640
|
||||||
|
7 2.7970000 0.2850740
|
||||||
|
8 0.5215000 0.0152040
|
||||||
|
S 8
|
||||||
|
1 6665.0000000 -0.0001460
|
||||||
|
2 1000.0000000 -0.0011540
|
||||||
|
3 228.0000000 -0.0057250
|
||||||
|
4 64.7100000 -0.0233120
|
||||||
|
5 21.0600000 -0.0639550
|
||||||
|
6 7.4950000 -0.1499810
|
||||||
|
7 2.7970000 -0.1272620
|
||||||
|
8 0.5215000 0.5445290
|
||||||
|
S 1
|
||||||
|
1 0.1596000 1.0000000
|
||||||
|
S 1
|
||||||
|
1 0.0469000 1.0000000
|
||||||
|
P 3
|
||||||
|
1 9.4390000 0.0381090
|
||||||
|
2 2.0020000 0.2094800
|
||||||
|
3 0.5456000 0.5085570
|
||||||
|
P 1
|
||||||
|
1 0.1517000 1.0000000
|
||||||
|
P 1
|
||||||
|
1 0.0404100 1.0000000
|
||||||
|
D 1
|
||||||
|
1 0.5500000 1.0000000
|
||||||
|
D 1
|
||||||
|
1 0.1510000 1.0000000
|
||||||
|
4 9
|
||||||
|
S 8
|
||||||
|
1 6665.0000000 0.0006920
|
||||||
|
2 1000.0000000 0.0053290
|
||||||
|
3 228.0000000 0.0270770
|
||||||
|
4 64.7100000 0.1017180
|
||||||
|
5 21.0600000 0.2747400
|
||||||
|
6 7.4950000 0.4485640
|
||||||
|
7 2.7970000 0.2850740
|
||||||
|
8 0.5215000 0.0152040
|
||||||
|
S 8
|
||||||
|
1 6665.0000000 -0.0001460
|
||||||
|
2 1000.0000000 -0.0011540
|
||||||
|
3 228.0000000 -0.0057250
|
||||||
|
4 64.7100000 -0.0233120
|
||||||
|
5 21.0600000 -0.0639550
|
||||||
|
6 7.4950000 -0.1499810
|
||||||
|
7 2.7970000 -0.1272620
|
||||||
|
8 0.5215000 0.5445290
|
||||||
|
S 1
|
||||||
|
1 0.1596000 1.0000000
|
||||||
|
S 1
|
||||||
|
1 0.0469000 1.0000000
|
||||||
|
P 3
|
||||||
|
1 9.4390000 0.0381090
|
||||||
|
2 2.0020000 0.2094800
|
||||||
|
3 0.5456000 0.5085570
|
||||||
|
P 1
|
||||||
|
1 0.1517000 1.0000000
|
||||||
|
P 1
|
||||||
|
1 0.0404100 1.0000000
|
||||||
|
D 1
|
||||||
|
1 0.5500000 1.0000000
|
||||||
|
D 1
|
||||||
|
1 0.1510000 1.0000000
|
||||||
|
5 5
|
||||||
|
S 3
|
||||||
|
1 13.0100000 0.0196850
|
||||||
|
2 1.9620000 0.1379770
|
||||||
|
3 0.4446000 0.4781480
|
||||||
|
S 1
|
||||||
|
1 0.1220000 1.0000000
|
||||||
|
S 1
|
||||||
|
1 0.0297400 1.0000000
|
||||||
|
P 1
|
||||||
|
1 0.7270000 1.0000000
|
||||||
|
P 1
|
||||||
|
1 0.1410000 1.0000000
|
||||||
|
6 5
|
||||||
|
S 3
|
||||||
|
1 13.0100000 0.0196850
|
||||||
|
2 1.9620000 0.1379770
|
||||||
|
3 0.4446000 0.4781480
|
||||||
|
S 1
|
||||||
|
1 0.1220000 1.0000000
|
||||||
|
S 1
|
||||||
|
1 0.0297400 1.0000000
|
||||||
|
P 1
|
||||||
|
1 0.7270000 1.0000000
|
||||||
|
P 1
|
||||||
|
1 0.1410000 1.0000000
|
||||||
|
7 5
|
||||||
|
S 3
|
||||||
|
1 13.0100000 0.0196850
|
||||||
|
2 1.9620000 0.1379770
|
||||||
|
3 0.4446000 0.4781480
|
||||||
|
S 1
|
||||||
|
1 0.1220000 1.0000000
|
||||||
|
S 1
|
||||||
|
1 0.0297400 1.0000000
|
||||||
|
P 1
|
||||||
|
1 0.7270000 1.0000000
|
||||||
|
P 1
|
||||||
|
1 0.1410000 1.0000000
|
||||||
|
8 5
|
||||||
|
S 3
|
||||||
|
1 13.0100000 0.0196850
|
||||||
|
2 1.9620000 0.1379770
|
||||||
|
3 0.4446000 0.4781480
|
||||||
|
S 1
|
||||||
|
1 0.1220000 1.0000000
|
||||||
|
S 1
|
||||||
|
1 0.0297400 1.0000000
|
||||||
|
P 1
|
||||||
|
1 0.7270000 1.0000000
|
||||||
|
P 1
|
||||||
|
1 0.1410000 1.0000000
|
||||||
|
9 5
|
||||||
|
S 3
|
||||||
|
1 13.0100000 0.0196850
|
||||||
|
2 1.9620000 0.1379770
|
||||||
|
3 0.4446000 0.4781480
|
||||||
|
S 1
|
||||||
|
1 0.1220000 1.0000000
|
||||||
|
S 1
|
||||||
|
1 0.0297400 1.0000000
|
||||||
|
P 1
|
||||||
|
1 0.7270000 1.0000000
|
||||||
|
P 1
|
||||||
|
1 0.1410000 1.0000000
|
||||||
|
10 5
|
||||||
|
S 3
|
||||||
|
1 13.0100000 0.0196850
|
||||||
|
2 1.9620000 0.1379770
|
||||||
|
3 0.4446000 0.4781480
|
||||||
|
S 1
|
||||||
|
1 0.1220000 1.0000000
|
||||||
|
S 1
|
||||||
|
1 0.0297400 1.0000000
|
||||||
|
P 1
|
||||||
|
1 0.7270000 1.0000000
|
||||||
|
P 1
|
||||||
|
1 0.1410000 1.0000000
|
166
examples/basis.diacetylene.aug-cc-pvdz
Normal file
166
examples/basis.diacetylene.aug-cc-pvdz
Normal file
@ -0,0 +1,166 @@
|
|||||||
|
1 9
|
||||||
|
S 8
|
||||||
|
1 6665.0000000 0.0006920
|
||||||
|
2 1000.0000000 0.0053290
|
||||||
|
3 228.0000000 0.0270770
|
||||||
|
4 64.7100000 0.1017180
|
||||||
|
5 21.0600000 0.2747400
|
||||||
|
6 7.4950000 0.4485640
|
||||||
|
7 2.7970000 0.2850740
|
||||||
|
8 0.5215000 0.0152040
|
||||||
|
S 8
|
||||||
|
1 6665.0000000 -0.0001460
|
||||||
|
2 1000.0000000 -0.0011540
|
||||||
|
3 228.0000000 -0.0057250
|
||||||
|
4 64.7100000 -0.0233120
|
||||||
|
5 21.0600000 -0.0639550
|
||||||
|
6 7.4950000 -0.1499810
|
||||||
|
7 2.7970000 -0.1272620
|
||||||
|
8 0.5215000 0.5445290
|
||||||
|
S 1
|
||||||
|
1 0.1596000 1.0000000
|
||||||
|
S 1
|
||||||
|
1 0.0469000 1.0000000
|
||||||
|
P 3
|
||||||
|
1 9.4390000 0.0381090
|
||||||
|
2 2.0020000 0.2094800
|
||||||
|
3 0.5456000 0.5085570
|
||||||
|
P 1
|
||||||
|
1 0.1517000 1.0000000
|
||||||
|
P 1
|
||||||
|
1 0.0404100 1.0000000
|
||||||
|
D 1
|
||||||
|
1 0.5500000 1.0000000
|
||||||
|
D 1
|
||||||
|
1 0.1510000 1.0000000
|
||||||
|
2 9
|
||||||
|
S 8
|
||||||
|
1 6665.0000000 0.0006920
|
||||||
|
2 1000.0000000 0.0053290
|
||||||
|
3 228.0000000 0.0270770
|
||||||
|
4 64.7100000 0.1017180
|
||||||
|
5 21.0600000 0.2747400
|
||||||
|
6 7.4950000 0.4485640
|
||||||
|
7 2.7970000 0.2850740
|
||||||
|
8 0.5215000 0.0152040
|
||||||
|
S 8
|
||||||
|
1 6665.0000000 -0.0001460
|
||||||
|
2 1000.0000000 -0.0011540
|
||||||
|
3 228.0000000 -0.0057250
|
||||||
|
4 64.7100000 -0.0233120
|
||||||
|
5 21.0600000 -0.0639550
|
||||||
|
6 7.4950000 -0.1499810
|
||||||
|
7 2.7970000 -0.1272620
|
||||||
|
8 0.5215000 0.5445290
|
||||||
|
S 1
|
||||||
|
1 0.1596000 1.0000000
|
||||||
|
S 1
|
||||||
|
1 0.0469000 1.0000000
|
||||||
|
P 3
|
||||||
|
1 9.4390000 0.0381090
|
||||||
|
2 2.0020000 0.2094800
|
||||||
|
3 0.5456000 0.5085570
|
||||||
|
P 1
|
||||||
|
1 0.1517000 1.0000000
|
||||||
|
P 1
|
||||||
|
1 0.0404100 1.0000000
|
||||||
|
D 1
|
||||||
|
1 0.5500000 1.0000000
|
||||||
|
D 1
|
||||||
|
1 0.1510000 1.0000000
|
||||||
|
3 9
|
||||||
|
S 8
|
||||||
|
1 6665.0000000 0.0006920
|
||||||
|
2 1000.0000000 0.0053290
|
||||||
|
3 228.0000000 0.0270770
|
||||||
|
4 64.7100000 0.1017180
|
||||||
|
5 21.0600000 0.2747400
|
||||||
|
6 7.4950000 0.4485640
|
||||||
|
7 2.7970000 0.2850740
|
||||||
|
8 0.5215000 0.0152040
|
||||||
|
S 8
|
||||||
|
1 6665.0000000 -0.0001460
|
||||||
|
2 1000.0000000 -0.0011540
|
||||||
|
3 228.0000000 -0.0057250
|
||||||
|
4 64.7100000 -0.0233120
|
||||||
|
5 21.0600000 -0.0639550
|
||||||
|
6 7.4950000 -0.1499810
|
||||||
|
7 2.7970000 -0.1272620
|
||||||
|
8 0.5215000 0.5445290
|
||||||
|
S 1
|
||||||
|
1 0.1596000 1.0000000
|
||||||
|
S 1
|
||||||
|
1 0.0469000 1.0000000
|
||||||
|
P 3
|
||||||
|
1 9.4390000 0.0381090
|
||||||
|
2 2.0020000 0.2094800
|
||||||
|
3 0.5456000 0.5085570
|
||||||
|
P 1
|
||||||
|
1 0.1517000 1.0000000
|
||||||
|
P 1
|
||||||
|
1 0.0404100 1.0000000
|
||||||
|
D 1
|
||||||
|
1 0.5500000 1.0000000
|
||||||
|
D 1
|
||||||
|
1 0.1510000 1.0000000
|
||||||
|
4 9
|
||||||
|
S 8
|
||||||
|
1 6665.0000000 0.0006920
|
||||||
|
2 1000.0000000 0.0053290
|
||||||
|
3 228.0000000 0.0270770
|
||||||
|
4 64.7100000 0.1017180
|
||||||
|
5 21.0600000 0.2747400
|
||||||
|
6 7.4950000 0.4485640
|
||||||
|
7 2.7970000 0.2850740
|
||||||
|
8 0.5215000 0.0152040
|
||||||
|
S 8
|
||||||
|
1 6665.0000000 -0.0001460
|
||||||
|
2 1000.0000000 -0.0011540
|
||||||
|
3 228.0000000 -0.0057250
|
||||||
|
4 64.7100000 -0.0233120
|
||||||
|
5 21.0600000 -0.0639550
|
||||||
|
6 7.4950000 -0.1499810
|
||||||
|
7 2.7970000 -0.1272620
|
||||||
|
8 0.5215000 0.5445290
|
||||||
|
S 1
|
||||||
|
1 0.1596000 1.0000000
|
||||||
|
S 1
|
||||||
|
1 0.0469000 1.0000000
|
||||||
|
P 3
|
||||||
|
1 9.4390000 0.0381090
|
||||||
|
2 2.0020000 0.2094800
|
||||||
|
3 0.5456000 0.5085570
|
||||||
|
P 1
|
||||||
|
1 0.1517000 1.0000000
|
||||||
|
P 1
|
||||||
|
1 0.0404100 1.0000000
|
||||||
|
D 1
|
||||||
|
1 0.5500000 1.0000000
|
||||||
|
D 1
|
||||||
|
1 0.1510000 1.0000000
|
||||||
|
5 5
|
||||||
|
S 3
|
||||||
|
1 13.0100000 0.0196850
|
||||||
|
2 1.9620000 0.1379770
|
||||||
|
3 0.4446000 0.4781480
|
||||||
|
S 1
|
||||||
|
1 0.1220000 1.0000000
|
||||||
|
S 1
|
||||||
|
1 0.0297400 1.0000000
|
||||||
|
P 1
|
||||||
|
1 0.7270000 1.0000000
|
||||||
|
P 1
|
||||||
|
1 0.1410000 1.0000000
|
||||||
|
6 5
|
||||||
|
S 3
|
||||||
|
1 13.0100000 0.0196850
|
||||||
|
2 1.9620000 0.1379770
|
||||||
|
3 0.4446000 0.4781480
|
||||||
|
S 1
|
||||||
|
1 0.1220000 1.0000000
|
||||||
|
S 1
|
||||||
|
1 0.0297400 1.0000000
|
||||||
|
P 1
|
||||||
|
1 0.7270000 1.0000000
|
||||||
|
P 1
|
||||||
|
1 0.1410000 1.0000000
|
166
examples/basis.glyoxal.aug-cc-pvdz
Normal file
166
examples/basis.glyoxal.aug-cc-pvdz
Normal file
@ -0,0 +1,166 @@
|
|||||||
|
1 9
|
||||||
|
S 8
|
||||||
|
1 6665.0000000 0.0006920
|
||||||
|
2 1000.0000000 0.0053290
|
||||||
|
3 228.0000000 0.0270770
|
||||||
|
4 64.7100000 0.1017180
|
||||||
|
5 21.0600000 0.2747400
|
||||||
|
6 7.4950000 0.4485640
|
||||||
|
7 2.7970000 0.2850740
|
||||||
|
8 0.5215000 0.0152040
|
||||||
|
S 8
|
||||||
|
1 6665.0000000 -0.0001460
|
||||||
|
2 1000.0000000 -0.0011540
|
||||||
|
3 228.0000000 -0.0057250
|
||||||
|
4 64.7100000 -0.0233120
|
||||||
|
5 21.0600000 -0.0639550
|
||||||
|
6 7.4950000 -0.1499810
|
||||||
|
7 2.7970000 -0.1272620
|
||||||
|
8 0.5215000 0.5445290
|
||||||
|
S 1
|
||||||
|
1 0.1596000 1.0000000
|
||||||
|
S 1
|
||||||
|
1 0.0469000 1.0000000
|
||||||
|
P 3
|
||||||
|
1 9.4390000 0.0381090
|
||||||
|
2 2.0020000 0.2094800
|
||||||
|
3 0.5456000 0.5085570
|
||||||
|
P 1
|
||||||
|
1 0.1517000 1.0000000
|
||||||
|
P 1
|
||||||
|
1 0.0404100 1.0000000
|
||||||
|
D 1
|
||||||
|
1 0.5500000 1.0000000
|
||||||
|
D 1
|
||||||
|
1 0.1510000 1.0000000
|
||||||
|
2 9
|
||||||
|
S 8
|
||||||
|
1 6665.0000000 0.0006920
|
||||||
|
2 1000.0000000 0.0053290
|
||||||
|
3 228.0000000 0.0270770
|
||||||
|
4 64.7100000 0.1017180
|
||||||
|
5 21.0600000 0.2747400
|
||||||
|
6 7.4950000 0.4485640
|
||||||
|
7 2.7970000 0.2850740
|
||||||
|
8 0.5215000 0.0152040
|
||||||
|
S 8
|
||||||
|
1 6665.0000000 -0.0001460
|
||||||
|
2 1000.0000000 -0.0011540
|
||||||
|
3 228.0000000 -0.0057250
|
||||||
|
4 64.7100000 -0.0233120
|
||||||
|
5 21.0600000 -0.0639550
|
||||||
|
6 7.4950000 -0.1499810
|
||||||
|
7 2.7970000 -0.1272620
|
||||||
|
8 0.5215000 0.5445290
|
||||||
|
S 1
|
||||||
|
1 0.1596000 1.0000000
|
||||||
|
S 1
|
||||||
|
1 0.0469000 1.0000000
|
||||||
|
P 3
|
||||||
|
1 9.4390000 0.0381090
|
||||||
|
2 2.0020000 0.2094800
|
||||||
|
3 0.5456000 0.5085570
|
||||||
|
P 1
|
||||||
|
1 0.1517000 1.0000000
|
||||||
|
P 1
|
||||||
|
1 0.0404100 1.0000000
|
||||||
|
D 1
|
||||||
|
1 0.5500000 1.0000000
|
||||||
|
D 1
|
||||||
|
1 0.1510000 1.0000000
|
||||||
|
3 9
|
||||||
|
S 8
|
||||||
|
1 11720.0000000 0.0007100
|
||||||
|
2 1759.0000000 0.0054700
|
||||||
|
3 400.8000000 0.0278370
|
||||||
|
4 113.7000000 0.1048000
|
||||||
|
5 37.0300000 0.2830620
|
||||||
|
6 13.2700000 0.4487190
|
||||||
|
7 5.0250000 0.2709520
|
||||||
|
8 1.0130000 0.0154580
|
||||||
|
S 8
|
||||||
|
1 11720.0000000 -0.0001600
|
||||||
|
2 1759.0000000 -0.0012630
|
||||||
|
3 400.8000000 -0.0062670
|
||||||
|
4 113.7000000 -0.0257160
|
||||||
|
5 37.0300000 -0.0709240
|
||||||
|
6 13.2700000 -0.1654110
|
||||||
|
7 5.0250000 -0.1169550
|
||||||
|
8 1.0130000 0.5573680
|
||||||
|
S 1
|
||||||
|
1 0.3023000 1.0000000
|
||||||
|
S 1
|
||||||
|
1 0.0789600 1.0000000
|
||||||
|
P 3
|
||||||
|
1 17.7000000 0.0430180
|
||||||
|
2 3.8540000 0.2289130
|
||||||
|
3 1.0460000 0.5087280
|
||||||
|
P 1
|
||||||
|
1 0.2753000 1.0000000
|
||||||
|
P 1
|
||||||
|
1 0.0685600 1.0000000
|
||||||
|
D 1
|
||||||
|
1 1.1850000 1.0000000
|
||||||
|
D 1
|
||||||
|
1 0.3320000 1.0000000
|
||||||
|
4 9
|
||||||
|
S 8
|
||||||
|
1 11720.0000000 0.0007100
|
||||||
|
2 1759.0000000 0.0054700
|
||||||
|
3 400.8000000 0.0278370
|
||||||
|
4 113.7000000 0.1048000
|
||||||
|
5 37.0300000 0.2830620
|
||||||
|
6 13.2700000 0.4487190
|
||||||
|
7 5.0250000 0.2709520
|
||||||
|
8 1.0130000 0.0154580
|
||||||
|
S 8
|
||||||
|
1 11720.0000000 -0.0001600
|
||||||
|
2 1759.0000000 -0.0012630
|
||||||
|
3 400.8000000 -0.0062670
|
||||||
|
4 113.7000000 -0.0257160
|
||||||
|
5 37.0300000 -0.0709240
|
||||||
|
6 13.2700000 -0.1654110
|
||||||
|
7 5.0250000 -0.1169550
|
||||||
|
8 1.0130000 0.5573680
|
||||||
|
S 1
|
||||||
|
1 0.3023000 1.0000000
|
||||||
|
S 1
|
||||||
|
1 0.0789600 1.0000000
|
||||||
|
P 3
|
||||||
|
1 17.7000000 0.0430180
|
||||||
|
2 3.8540000 0.2289130
|
||||||
|
3 1.0460000 0.5087280
|
||||||
|
P 1
|
||||||
|
1 0.2753000 1.0000000
|
||||||
|
P 1
|
||||||
|
1 0.0685600 1.0000000
|
||||||
|
D 1
|
||||||
|
1 1.1850000 1.0000000
|
||||||
|
D 1
|
||||||
|
1 0.3320000 1.0000000
|
||||||
|
5 5
|
||||||
|
S 3
|
||||||
|
1 13.0100000 0.0196850
|
||||||
|
2 1.9620000 0.1379770
|
||||||
|
3 0.4446000 0.4781480
|
||||||
|
S 1
|
||||||
|
1 0.1220000 1.0000000
|
||||||
|
S 1
|
||||||
|
1 0.0297400 1.0000000
|
||||||
|
P 1
|
||||||
|
1 0.7270000 1.0000000
|
||||||
|
P 1
|
||||||
|
1 0.1410000 1.0000000
|
||||||
|
6 5
|
||||||
|
S 3
|
||||||
|
1 13.0100000 0.0196850
|
||||||
|
2 1.9620000 0.1379770
|
||||||
|
3 0.4446000 0.4781480
|
||||||
|
S 1
|
||||||
|
1 0.1220000 1.0000000
|
||||||
|
S 1
|
||||||
|
1 0.0297400 1.0000000
|
||||||
|
P 1
|
||||||
|
1 0.7270000 1.0000000
|
||||||
|
P 1
|
||||||
|
1 0.1410000 1.0000000
|
@ -2,4 +2,4 @@
|
|||||||
2 1 1 0 0
|
2 1 1 0 0
|
||||||
# Znuc x y z
|
# Znuc x y z
|
||||||
H 0. 0. 0.
|
H 0. 0. 0.
|
||||||
H 0. 0. 10.1
|
H 0. 0. 1.4
|
||||||
|
@ -1,5 +1,5 @@
|
|||||||
# nAt nEla nElb nCore nRyd
|
# nAt nEla nElb nCore nRyd
|
||||||
2 1 1 0 0
|
2 1 1 0 0
|
||||||
# Znuc x y z
|
# Znuc x y z
|
||||||
He 0. 0. -0.5
|
He 0. 0. 0.0
|
||||||
H 0. 0. +0.5
|
H 0. 0. 1.4632
|
||||||
|
11
examples/molecule.acrolein
Normal file
11
examples/molecule.acrolein
Normal file
@ -0,0 +1,11 @@
|
|||||||
|
# nAt nEla nElb nCore nRyd
|
||||||
|
8 15 15 0 0
|
||||||
|
# Znuc x y z
|
||||||
|
C -1.11645072 -0.68348783 0.00000000
|
||||||
|
C 1.20647847 0.83714564 0.00000000
|
||||||
|
C 3.46831059 -0.28872636 0.00000000
|
||||||
|
O -3.23666415 0.19187203 0.00000000
|
||||||
|
H -0.80613858 -2.74747338 0.00000000
|
||||||
|
H 0.98699813 2.86613511 0.00000000
|
||||||
|
H 5.20930864 0.77443560 0.00000000
|
||||||
|
H 3.60951559 -2.33000749 0.00000000
|
9
examples/molecule.diacetylene
Normal file
9
examples/molecule.diacetylene
Normal file
@ -0,0 +1,9 @@
|
|||||||
|
# nAt nEla nElb nCore nRyd
|
||||||
|
6 13 13 0 0
|
||||||
|
# Znuc x y z
|
||||||
|
C 0.00000000 0.00000000 1.29447700
|
||||||
|
C 0.00000000 0.00000000 -1.29447700
|
||||||
|
C 0.00000000 0.00000000 3.58448429
|
||||||
|
C 0.00000000 0.00000000 -3.58448429
|
||||||
|
H 0.00000000 0.00000000 5.58943003
|
||||||
|
H 0.00000000 0.00000000 -5.58943003
|
9
examples/molecule.glyoxal
Normal file
9
examples/molecule.glyoxal
Normal file
@ -0,0 +1,9 @@
|
|||||||
|
# nAt nEla nElb nCore nRyd
|
||||||
|
6 15 15 0 0
|
||||||
|
# Znuc x y z
|
||||||
|
C 1.21360282 0.75840215 0.00000000
|
||||||
|
C -1.21360282 -0.75840215 0.00000000
|
||||||
|
O 3.25581408 -0.26453186 0.00000000
|
||||||
|
O -3.25581408 0.26453186 0.00000000
|
||||||
|
H 0.96135276 2.81883243 0.00000000
|
||||||
|
H -0.96135276 -2.81883243 0.00000000
|
127
input/basis
127
input/basis
@ -1,64 +1,71 @@
|
|||||||
1 6
|
1 9
|
||||||
S 9
|
S 8
|
||||||
1 9.046000E+03 7.000000E-04
|
1 9046.0000000 0.0007000
|
||||||
2 1.357000E+03 5.389000E-03
|
2 1357.0000000 0.0053890
|
||||||
3 3.093000E+02 2.740600E-02
|
3 309.3000000 0.0274060
|
||||||
4 8.773000E+01 1.032070E-01
|
4 87.7300000 0.1032070
|
||||||
5 2.856000E+01 2.787230E-01
|
5 28.5600000 0.2787230
|
||||||
6 1.021000E+01 4.485400E-01
|
6 10.2100000 0.4485400
|
||||||
7 3.838000E+00 2.782380E-01
|
7 3.8380000 0.2782380
|
||||||
8 7.466000E-01 1.544000E-02
|
8 0.7466000 0.0154400
|
||||||
9 2.248000E-01 -2.864000E-03
|
S 8
|
||||||
S 9
|
1 9046.0000000 -0.0001530
|
||||||
1 9.046000E+03 -1.530000E-04
|
2 1357.0000000 -0.0012080
|
||||||
2 1.357000E+03 -1.208000E-03
|
3 309.3000000 -0.0059920
|
||||||
3 3.093000E+02 -5.992000E-03
|
4 87.7300000 -0.0245440
|
||||||
4 8.773000E+01 -2.454400E-02
|
5 28.5600000 -0.0674590
|
||||||
5 2.856000E+01 -6.745900E-02
|
6 10.2100000 -0.1580780
|
||||||
6 1.021000E+01 -1.580780E-01
|
7 3.8380000 -0.1218310
|
||||||
7 3.838000E+00 -1.218310E-01
|
8 0.7466000 0.5490030
|
||||||
8 7.466000E-01 5.490030E-01
|
|
||||||
9 2.248000E-01 5.788150E-01
|
|
||||||
S 1
|
S 1
|
||||||
1 2.248000E-01 1.000000E+00
|
1 0.2248000 1.0000000
|
||||||
P 4
|
|
||||||
1 1.355000E+01 3.991900E-02
|
|
||||||
2 2.917000E+00 2.171690E-01
|
|
||||||
3 7.973000E-01 5.103190E-01
|
|
||||||
4 2.185000E-01 4.622140E-01
|
|
||||||
P 1
|
|
||||||
1 2.185000E-01 1.000000E+00
|
|
||||||
D 1
|
|
||||||
1 8.170000E-01 1.0000000
|
|
||||||
2 6
|
|
||||||
S 9
|
|
||||||
1 9.046000E+03 7.000000E-04
|
|
||||||
2 1.357000E+03 5.389000E-03
|
|
||||||
3 3.093000E+02 2.740600E-02
|
|
||||||
4 8.773000E+01 1.032070E-01
|
|
||||||
5 2.856000E+01 2.787230E-01
|
|
||||||
6 1.021000E+01 4.485400E-01
|
|
||||||
7 3.838000E+00 2.782380E-01
|
|
||||||
8 7.466000E-01 1.544000E-02
|
|
||||||
9 2.248000E-01 -2.864000E-03
|
|
||||||
S 9
|
|
||||||
1 9.046000E+03 -1.530000E-04
|
|
||||||
2 1.357000E+03 -1.208000E-03
|
|
||||||
3 3.093000E+02 -5.992000E-03
|
|
||||||
4 8.773000E+01 -2.454400E-02
|
|
||||||
5 2.856000E+01 -6.745900E-02
|
|
||||||
6 1.021000E+01 -1.580780E-01
|
|
||||||
7 3.838000E+00 -1.218310E-01
|
|
||||||
8 7.466000E-01 5.490030E-01
|
|
||||||
9 2.248000E-01 5.788150E-01
|
|
||||||
S 1
|
S 1
|
||||||
1 2.248000E-01 1.000000E+00
|
1 0.0612400 1.0000000
|
||||||
P 4
|
P 3
|
||||||
1 1.355000E+01 3.991900E-02
|
1 13.5500000 0.0399190
|
||||||
2 2.917000E+00 2.171690E-01
|
2 2.9170000 0.2171690
|
||||||
3 7.973000E-01 5.103190E-01
|
3 0.7973000 0.5103190
|
||||||
4 2.185000E-01 4.622140E-01
|
|
||||||
P 1
|
P 1
|
||||||
1 2.185000E-01 1.000000E+00
|
1 0.2185000 1.0000000
|
||||||
|
P 1
|
||||||
|
1 0.0561100 1.0000000
|
||||||
D 1
|
D 1
|
||||||
1 8.170000E-01 1.0000000
|
1 0.8170000 1.0000000
|
||||||
|
D 1
|
||||||
|
1 0.2300000 1.0000000
|
||||||
|
2 9
|
||||||
|
S 8
|
||||||
|
1 9046.0000000 0.0007000
|
||||||
|
2 1357.0000000 0.0053890
|
||||||
|
3 309.3000000 0.0274060
|
||||||
|
4 87.7300000 0.1032070
|
||||||
|
5 28.5600000 0.2787230
|
||||||
|
6 10.2100000 0.4485400
|
||||||
|
7 3.8380000 0.2782380
|
||||||
|
8 0.7466000 0.0154400
|
||||||
|
S 8
|
||||||
|
1 9046.0000000 -0.0001530
|
||||||
|
2 1357.0000000 -0.0012080
|
||||||
|
3 309.3000000 -0.0059920
|
||||||
|
4 87.7300000 -0.0245440
|
||||||
|
5 28.5600000 -0.0674590
|
||||||
|
6 10.2100000 -0.1580780
|
||||||
|
7 3.8380000 -0.1218310
|
||||||
|
8 0.7466000 0.5490030
|
||||||
|
S 1
|
||||||
|
1 0.2248000 1.0000000
|
||||||
|
S 1
|
||||||
|
1 0.0612400 1.0000000
|
||||||
|
P 3
|
||||||
|
1 13.5500000 0.0399190
|
||||||
|
2 2.9170000 0.2171690
|
||||||
|
3 0.7973000 0.5103190
|
||||||
|
P 1
|
||||||
|
1 0.2185000 1.0000000
|
||||||
|
P 1
|
||||||
|
1 0.0561100 1.0000000
|
||||||
|
D 1
|
||||||
|
1 0.8170000 1.0000000
|
||||||
|
D 1
|
||||||
|
1 0.2300000 1.0000000
|
||||||
|
|
||||||
|
@ -8,8 +8,8 @@
|
|||||||
T T
|
T T
|
||||||
# GF: maxSCF thresh DIIS n_diis lin renorm BSE TDA eta
|
# GF: maxSCF thresh DIIS n_diis lin renorm BSE TDA eta
|
||||||
256 0.00001 T 5 T 3 T T 0.00367493
|
256 0.00001 T 5 T 3 T T 0.00367493
|
||||||
# GW/GT: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA G0W GW0 lin eta
|
# GW/GT: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA_W TDA G0W GW0 lin eta
|
||||||
256 0.00001 T 5 F F T F F F T 0.00367493
|
256 0.00001 T 5 F F T F F F F T 0.00367493
|
||||||
# ACFDT: AC Kx XBS
|
# ACFDT: AC Kx XBS
|
||||||
F F T
|
F F T
|
||||||
# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
|
# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
|
||||||
|
@ -1,4 +1,4 @@
|
|||||||
subroutine ACFDT(exchange_kernel,doXBS,dRPA,TDA,BSE,singlet_manifold,triplet_manifold,eta, &
|
subroutine ACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,singlet_manifold,triplet_manifold,eta, &
|
||||||
nBas,nC,nO,nV,nR,nS,ERI,eW,e,Omega,XpY,XmY,rho,EcAC)
|
nBas,nC,nO,nV,nR,nS,ERI,eW,e,Omega,XpY,XmY,rho,EcAC)
|
||||||
|
|
||||||
! Compute the correlation energy via the adiabatic connection fluctuation dissipation theorem
|
! Compute the correlation energy via the adiabatic connection fluctuation dissipation theorem
|
||||||
@ -12,6 +12,7 @@ subroutine ACFDT(exchange_kernel,doXBS,dRPA,TDA,BSE,singlet_manifold,triplet_man
|
|||||||
logical,intent(in) :: doXBS
|
logical,intent(in) :: doXBS
|
||||||
logical,intent(in) :: exchange_kernel
|
logical,intent(in) :: exchange_kernel
|
||||||
logical,intent(in) :: dRPA
|
logical,intent(in) :: dRPA
|
||||||
|
logical,intent(in) :: TDA_W
|
||||||
logical,intent(in) :: TDA
|
logical,intent(in) :: TDA
|
||||||
logical,intent(in) :: BSE
|
logical,intent(in) :: BSE
|
||||||
logical,intent(in) :: singlet_manifold
|
logical,intent(in) :: singlet_manifold
|
||||||
@ -77,7 +78,7 @@ subroutine ACFDT(exchange_kernel,doXBS,dRPA,TDA,BSE,singlet_manifold,triplet_man
|
|||||||
|
|
||||||
if(doXBS) then
|
if(doXBS) then
|
||||||
|
|
||||||
call linear_response(ispin,dRPA,.false.,.false.,eta,nBas,nC,nO,nV,nR,nS,lambda,eW,ERI, &
|
call linear_response(ispin,dRPA,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,lambda,eW,ERI, &
|
||||||
rho(:,:,:,ispin),EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
rho(:,:,:,ispin),EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
||||||
call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rho(:,:,:,ispin))
|
call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rho(:,:,:,ispin))
|
||||||
|
|
||||||
@ -123,7 +124,7 @@ subroutine ACFDT(exchange_kernel,doXBS,dRPA,TDA,BSE,singlet_manifold,triplet_man
|
|||||||
|
|
||||||
if(doXBS) then
|
if(doXBS) then
|
||||||
|
|
||||||
call linear_response(ispin,dRPA,.false.,.false.,eta,nBas,nC,nO,nV,nR,nS,lambda,eW,ERI, &
|
call linear_response(1,dRPA,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,lambda,eW,ERI, &
|
||||||
rho(:,:,:,ispin),EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
rho(:,:,:,ispin),EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
||||||
call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rho(:,:,:,ispin))
|
call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rho(:,:,:,ispin))
|
||||||
|
|
||||||
|
@ -78,4 +78,5 @@ subroutine AOtoMO_integral_transform(nBas,c,ERI_AO_basis,ERI_MO_basis)
|
|||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
|
|
||||||
end subroutine AOtoMO_integral_transform
|
end subroutine AOtoMO_integral_transform
|
||||||
|
@ -1,4 +1,4 @@
|
|||||||
subroutine Bethe_Salpeter(TDA,singlet_manifold,triplet_manifold,eta, &
|
subroutine Bethe_Salpeter(TDA_W,TDA,singlet_manifold,triplet_manifold,eta, &
|
||||||
nBas,nC,nO,nV,nR,nS,ERI,eW,eGW,OmRPA,XpY_RPA,XmY_RPA,rho_RPA,EcRPA,EcBSE)
|
nBas,nC,nO,nV,nR,nS,ERI,eW,eGW,OmRPA,XpY_RPA,XmY_RPA,rho_RPA,EcRPA,EcBSE)
|
||||||
|
|
||||||
! Compute the Bethe-Salpeter excitation energies
|
! Compute the Bethe-Salpeter excitation energies
|
||||||
@ -8,6 +8,7 @@ subroutine Bethe_Salpeter(TDA,singlet_manifold,triplet_manifold,eta, &
|
|||||||
|
|
||||||
! Input variables
|
! Input variables
|
||||||
|
|
||||||
|
logical,intent(in) :: TDA_W
|
||||||
logical,intent(in) :: TDA
|
logical,intent(in) :: TDA
|
||||||
logical,intent(in) :: singlet_manifold
|
logical,intent(in) :: singlet_manifold
|
||||||
logical,intent(in) :: triplet_manifold
|
logical,intent(in) :: triplet_manifold
|
||||||
@ -52,9 +53,9 @@ subroutine Bethe_Salpeter(TDA,singlet_manifold,triplet_manifold,eta, &
|
|||||||
ispin = 1
|
ispin = 1
|
||||||
EcBSE(ispin) = 0d0
|
EcBSE(ispin) = 0d0
|
||||||
|
|
||||||
! Compute RPA screening
|
! Compute (singlet) RPA screening
|
||||||
|
|
||||||
call linear_response(ispin,.true.,.false.,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI, &
|
call linear_response(ispin,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI, &
|
||||||
rho_RPA(:,:,:,ispin),EcRPA(ispin),OmRPA(:,ispin),XpY_RPA(:,:,ispin),XmY_RPA(:,:,ispin))
|
rho_RPA(:,:,:,ispin),EcRPA(ispin),OmRPA(:,ispin),XpY_RPA(:,:,ispin),XmY_RPA(:,:,ispin))
|
||||||
call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA(:,:,ispin),rho_RPA(:,:,:,ispin))
|
call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA(:,:,ispin),rho_RPA(:,:,:,ispin))
|
||||||
|
|
||||||
@ -99,9 +100,9 @@ subroutine Bethe_Salpeter(TDA,singlet_manifold,triplet_manifold,eta, &
|
|||||||
ispin = 2
|
ispin = 2
|
||||||
EcBSE(ispin) = 0d0
|
EcBSE(ispin) = 0d0
|
||||||
|
|
||||||
! Compute RPA screening
|
! Compute (singlet) RPA screening
|
||||||
|
|
||||||
call linear_response(ispin,.true.,.false.,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI, &
|
call linear_response(1,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI, &
|
||||||
rho_RPA(:,:,:,ispin),EcRPA(ispin),OmRPA(:,ispin),XpY_RPA(:,:,ispin),XmY_RPA(:,:,ispin))
|
rho_RPA(:,:,:,ispin),EcRPA(ispin),OmRPA(:,ispin),XpY_RPA(:,:,ispin),XmY_RPA(:,:,ispin))
|
||||||
call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA(:,:,ispin),rho_RPA(:,:,:,ispin))
|
call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA(:,:,ispin),rho_RPA(:,:,:,ispin))
|
||||||
|
|
||||||
|
@ -1,4 +1,4 @@
|
|||||||
subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA,singlet_manifold,triplet_manifold, &
|
subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,singlet_manifold,triplet_manifold, &
|
||||||
linearize,eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF,eG0T0)
|
linearize,eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF,eG0T0)
|
||||||
|
|
||||||
! Perform one-shot calculation with a T-matrix self-energy (G0T0)
|
! Perform one-shot calculation with a T-matrix self-energy (G0T0)
|
||||||
@ -12,6 +12,7 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA,singlet_manifold,triplet_m
|
|||||||
logical,intent(in) :: exchange_kernel
|
logical,intent(in) :: exchange_kernel
|
||||||
logical,intent(in) :: doXBS
|
logical,intent(in) :: doXBS
|
||||||
logical,intent(in) :: BSE
|
logical,intent(in) :: BSE
|
||||||
|
logical,intent(in) :: TDA_W
|
||||||
logical,intent(in) :: TDA
|
logical,intent(in) :: TDA
|
||||||
logical,intent(in) :: singlet_manifold
|
logical,intent(in) :: singlet_manifold
|
||||||
logical,intent(in) :: triplet_manifold
|
logical,intent(in) :: triplet_manifold
|
||||||
@ -210,7 +211,7 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA,singlet_manifold,triplet_m
|
|||||||
|
|
||||||
allocate(Omega(nS,nspin),XpY(nS,nS,nspin),XmY(nS,nS,nspin),rho(nBas,nBas,nS,nspin))
|
allocate(Omega(nS,nspin),XpY(nS,nS,nspin),XmY(nS,nS,nspin),rho(nBas,nBas,nS,nspin))
|
||||||
|
|
||||||
call Bethe_Salpeter(TDA,singlet_manifold,triplet_manifold,eta, &
|
call Bethe_Salpeter(TDA_W,TDA,singlet_manifold,triplet_manifold,eta, &
|
||||||
nBas,nC,nO,nV,nR,nS,ERI,eHF,eG0T0,Omega,XpY,XmY,rho,EcRPA,EcBSE)
|
nBas,nC,nO,nV,nR,nS,ERI,eHF,eG0T0,Omega,XpY,XmY,rho,EcRPA,EcBSE)
|
||||||
|
|
||||||
if(exchange_kernel) then
|
if(exchange_kernel) then
|
||||||
@ -245,7 +246,7 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA,singlet_manifold,triplet_m
|
|||||||
|
|
||||||
end if
|
end if
|
||||||
|
|
||||||
call ACFDT(exchange_kernel,doXBS,.true.,TDA,BSE,singlet_manifold,triplet_manifold,eta, &
|
call ACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,singlet_manifold,triplet_manifold,eta, &
|
||||||
nBas,nC,nO,nV,nR,nS,ERI,eHF,eG0T0,Omega,XpY,XmY,rho,EcAC)
|
nBas,nC,nO,nV,nR,nS,ERI,eHF,eG0T0,Omega,XpY,XmY,rho,EcAC)
|
||||||
|
|
||||||
if(exchange_kernel) then
|
if(exchange_kernel) then
|
||||||
|
@ -1,5 +1,5 @@
|
|||||||
subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA, &
|
subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA, &
|
||||||
singlet_manifold,triplet_manifold,linearize,eta, &
|
singlet_manifold,triplet_manifold,linearize,eta, &
|
||||||
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,H,ERI,PHF,cHF,eHF,eGW)
|
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,H,ERI,PHF,cHF,eHF,eGW)
|
||||||
|
|
||||||
! Perform G0W0 calculation
|
! Perform G0W0 calculation
|
||||||
@ -16,6 +16,7 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA, &
|
|||||||
logical,intent(in) :: COHSEX
|
logical,intent(in) :: COHSEX
|
||||||
logical,intent(in) :: SOSEX
|
logical,intent(in) :: SOSEX
|
||||||
logical,intent(in) :: BSE
|
logical,intent(in) :: BSE
|
||||||
|
logical,intent(in) :: TDA_W
|
||||||
logical,intent(in) :: TDA
|
logical,intent(in) :: TDA
|
||||||
logical,intent(in) :: singlet_manifold
|
logical,intent(in) :: singlet_manifold
|
||||||
logical,intent(in) :: triplet_manifold
|
logical,intent(in) :: triplet_manifold
|
||||||
@ -34,7 +35,7 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA, &
|
|||||||
|
|
||||||
! Local variables
|
! Local variables
|
||||||
|
|
||||||
logical :: print_W = .false.
|
logical :: print_W = .true.
|
||||||
integer :: ispin
|
integer :: ispin
|
||||||
double precision :: EcRPA(nspin)
|
double precision :: EcRPA(nspin)
|
||||||
double precision :: EcBSE(nspin)
|
double precision :: EcBSE(nspin)
|
||||||
@ -72,6 +73,16 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA, &
|
|||||||
if(COHSEX) write(*,*) 'COHSEX approximation activated!'
|
if(COHSEX) write(*,*) 'COHSEX approximation activated!'
|
||||||
write(*,*)
|
write(*,*)
|
||||||
|
|
||||||
|
! TDA for W
|
||||||
|
|
||||||
|
if(TDA_W) write(*,*) 'Tamm-Dancoff approximation for dynamic screening!'
|
||||||
|
write(*,*)
|
||||||
|
|
||||||
|
! TDA
|
||||||
|
|
||||||
|
if(TDA) write(*,*) 'Tamm-Dancoff approximation activated!'
|
||||||
|
write(*,*)
|
||||||
|
|
||||||
! Spin manifold
|
! Spin manifold
|
||||||
|
|
||||||
ispin = 1
|
ispin = 1
|
||||||
@ -83,7 +94,7 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA, &
|
|||||||
|
|
||||||
! Compute linear response
|
! Compute linear response
|
||||||
|
|
||||||
call linear_response(ispin,.true.,.false.,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI, &
|
call linear_response(ispin,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI, &
|
||||||
rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
||||||
|
|
||||||
! Compute correlation part of the self-energy
|
! Compute correlation part of the self-energy
|
||||||
@ -125,15 +136,16 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA, &
|
|||||||
|
|
||||||
! Dump results
|
! Dump results
|
||||||
|
|
||||||
if(print_W) call print_excitation('RPA ',ispin,nS,Omega(:,ispin))
|
if(print_W) call print_excitation('RPA@G0W0 ',ispin,nS,Omega(:,ispin))
|
||||||
|
|
||||||
call print_G0W0(nBas,nO,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA(ispin),EcGM)
|
call print_G0W0(nBas,nO,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA(ispin),EcGM)
|
||||||
|
|
||||||
! Compute the RPA correlation energy
|
! Compute the RPA correlation energy
|
||||||
|
|
||||||
call linear_response(ispin,.true.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI, &
|
call linear_response(ispin,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI, &
|
||||||
rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
||||||
|
|
||||||
|
|
||||||
write(*,*)
|
write(*,*)
|
||||||
write(*,*)'-------------------------------------------------------------------------------'
|
write(*,*)'-------------------------------------------------------------------------------'
|
||||||
write(*,'(2X,A50,F20.10)') 'Tr@RPA@G0W0 correlation energy (singlet) =',EcRPA(1)
|
write(*,'(2X,A50,F20.10)') 'Tr@RPA@G0W0 correlation energy (singlet) =',EcRPA(1)
|
||||||
@ -151,7 +163,7 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA, &
|
|||||||
|
|
||||||
if(BSE) then
|
if(BSE) then
|
||||||
|
|
||||||
call Bethe_Salpeter(TDA,singlet_manifold,triplet_manifold,eta, &
|
call Bethe_Salpeter(TDA_W,TDA,singlet_manifold,triplet_manifold,eta, &
|
||||||
nBas,nC,nO,nV,nR,nS,ERI,eHF,eGW,Omega,XpY,XmY,rho,EcRPA,EcBSE)
|
nBas,nC,nO,nV,nR,nS,ERI,eHF,eGW,Omega,XpY,XmY,rho,EcRPA,EcBSE)
|
||||||
|
|
||||||
if(exchange_kernel) then
|
if(exchange_kernel) then
|
||||||
@ -186,7 +198,7 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA, &
|
|||||||
|
|
||||||
end if
|
end if
|
||||||
|
|
||||||
call ACFDT(exchange_kernel,doXBS,.true.,TDA,BSE,singlet_manifold,triplet_manifold,eta, &
|
call ACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,singlet_manifold,triplet_manifold,eta, &
|
||||||
nBas,nC,nO,nV,nR,nS,ERI,eHF,eGW,Omega,XpY,XmY,rho,EcAC)
|
nBas,nC,nO,nV,nR,nS,ERI,eHF,eGW,Omega,XpY,XmY,rho,EcAC)
|
||||||
|
|
||||||
if(exchange_kernel) then
|
if(exchange_kernel) then
|
||||||
|
@ -101,7 +101,7 @@ program QuAcK
|
|||||||
|
|
||||||
integer :: maxSCF_GW,n_diis_GW
|
integer :: maxSCF_GW,n_diis_GW
|
||||||
double precision :: thresh_GW
|
double precision :: thresh_GW
|
||||||
logical :: DIIS_GW,COHSEX,SOSEX,BSE_GW,TDA_GW,G0W,GW0,linGW
|
logical :: DIIS_GW,COHSEX,SOSEX,BSE_GW,TDA_W,TDA_GW,G0W,GW0,linGW
|
||||||
double precision :: eta_GW
|
double precision :: eta_GW
|
||||||
|
|
||||||
integer :: nMC,nEq,nWalk,nPrint,iSeed
|
integer :: nMC,nEq,nWalk,nPrint,iSeed
|
||||||
@ -147,7 +147,7 @@ program QuAcK
|
|||||||
maxSCF_GF,thresh_GF,DIIS_GF,n_diis_GF,linGF,renormGF, &
|
maxSCF_GF,thresh_GF,DIIS_GF,n_diis_GF,linGF,renormGF, &
|
||||||
BSE_GF,TDA_GF,eta_GF, &
|
BSE_GF,TDA_GF,eta_GF, &
|
||||||
maxSCF_GW,thresh_GW,DIIS_GW,n_diis_GW, &
|
maxSCF_GW,thresh_GW,DIIS_GW,n_diis_GW, &
|
||||||
COHSEX,SOSEX,BSE_GW,TDA_GW,G0W,GW0,linGW,eta_GW, &
|
COHSEX,SOSEX,BSE_GW,TDA_W,TDA_GW,G0W,GW0,linGW,eta_GW, &
|
||||||
doACFDT,exchange_kernel,doXBS, &
|
doACFDT,exchange_kernel,doXBS, &
|
||||||
nMC,nEq,nWalk,dt,nPrint,iSeed,doDrift)
|
nMC,nEq,nWalk,dt,nPrint,iSeed,doDrift)
|
||||||
|
|
||||||
@ -671,8 +671,8 @@ program QuAcK
|
|||||||
if(doG0W0) then
|
if(doG0W0) then
|
||||||
|
|
||||||
call cpu_time(start_G0W0)
|
call cpu_time(start_G0W0)
|
||||||
call G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE_GW,TDA_GW, &
|
call G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE_GW,TDA_W,TDA_GW, &
|
||||||
singlet_manifold,triplet_manifold,linGW,eta_GW, &
|
singlet_manifold,triplet_manifold,linGW,eta_GW, &
|
||||||
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,H,ERI_MO,PHF,cHF,eHF,eG0W0)
|
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,H,ERI_MO,PHF,cHF,eHF,eG0W0)
|
||||||
call cpu_time(end_G0W0)
|
call cpu_time(end_G0W0)
|
||||||
|
|
||||||
@ -690,7 +690,7 @@ program QuAcK
|
|||||||
|
|
||||||
call cpu_time(start_evGW)
|
call cpu_time(start_evGW)
|
||||||
call evGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX, &
|
call evGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX, &
|
||||||
BSE_GW,TDA_GW,G0W,GW0,singlet_manifold,triplet_manifold,eta_GW, &
|
BSE_GW,TDA_W,TDA_GW,G0W,GW0,singlet_manifold,triplet_manifold,eta_GW, &
|
||||||
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,H,ERI_MO,PHF,cHF,eHF,eG0W0)
|
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,H,ERI_MO,PHF,cHF,eHF,eG0W0)
|
||||||
call cpu_time(end_evGW)
|
call cpu_time(end_evGW)
|
||||||
|
|
||||||
@ -708,7 +708,7 @@ program QuAcK
|
|||||||
|
|
||||||
call cpu_time(start_qsGW)
|
call cpu_time(start_qsGW)
|
||||||
call qsGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX, &
|
call qsGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX, &
|
||||||
BSE_GW,TDA_GW,G0W,GW0,singlet_manifold,triplet_manifold,eta_GW, &
|
BSE_GW,TDA_W,TDA_GW,G0W,GW0,singlet_manifold,triplet_manifold,eta_GW, &
|
||||||
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,S,X,T,V,Hc,ERI_AO,ERI_MO,PHF,cHF,eHF)
|
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,S,X,T,V,Hc,ERI_AO,ERI_MO,PHF,cHF,eHF)
|
||||||
call cpu_time(end_qsGW)
|
call cpu_time(end_qsGW)
|
||||||
|
|
||||||
@ -727,8 +727,8 @@ program QuAcK
|
|||||||
if(doG0T0) then
|
if(doG0T0) then
|
||||||
|
|
||||||
call cpu_time(start_G0T0)
|
call cpu_time(start_G0T0)
|
||||||
call G0T0(doACFDT,exchange_kernel,doXBS,BSE_GW,TDA_GW, &
|
call G0T0(doACFDT,exchange_kernel,doXBS,BSE_GW,TDA_W,TDA_GW, &
|
||||||
singlet_manifold,triplet_manifold,linGW,eta_GW, &
|
singlet_manifold,triplet_manifold,linGW,eta_GW, &
|
||||||
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF,eG0T0)
|
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF,eG0T0)
|
||||||
call cpu_time(end_G0T0)
|
call cpu_time(end_G0T0)
|
||||||
|
|
||||||
@ -745,8 +745,8 @@ program QuAcK
|
|||||||
if(doevGT) then
|
if(doevGT) then
|
||||||
|
|
||||||
call cpu_time(start_evGT)
|
call cpu_time(start_evGT)
|
||||||
call evGT(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS, &
|
call evGT(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS, &
|
||||||
BSE_GW,TDA_GW,singlet_manifold,triplet_manifold,eta_GW, &
|
BSE_GW,TDA_W,TDA_GW,singlet_manifold,triplet_manifold,eta_GW, &
|
||||||
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF,eG0T0)
|
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF,eG0T0)
|
||||||
call cpu_time(end_evGT)
|
call cpu_time(end_evGT)
|
||||||
|
|
||||||
@ -862,8 +862,8 @@ program QuAcK
|
|||||||
! Long-range G0W0 calculation
|
! Long-range G0W0 calculation
|
||||||
|
|
||||||
call cpu_time(start_G0W0)
|
call cpu_time(start_G0W0)
|
||||||
call G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE_GW,TDA_GW, &
|
call G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE_GW,TDA_W,TDA_GW, &
|
||||||
singlet_manifold,triplet_manifold,linGW,eta_GW, &
|
singlet_manifold,triplet_manifold,linGW,eta_GW, &
|
||||||
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,H,ERI_ERF_MO,PHF,cHF,eHF,eG0W0)
|
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,H,ERI_ERF_MO,PHF,cHF,eHF,eG0W0)
|
||||||
call cpu_time(end_G0W0)
|
call cpu_time(end_G0W0)
|
||||||
|
|
||||||
@ -876,8 +876,8 @@ program QuAcK
|
|||||||
ERI_ERF_MO(:,:,:,:) = ERI_MO(:,:,:,:) - ERI_ERF_MO(:,:,:,:)
|
ERI_ERF_MO(:,:,:,:) = ERI_MO(:,:,:,:) - ERI_ERF_MO(:,:,:,:)
|
||||||
|
|
||||||
call cpu_time(start_G0T0)
|
call cpu_time(start_G0T0)
|
||||||
call G0T0(doACFDT,exchange_kernel,doXBS,BSE_GW,TDA_GW, &
|
call G0T0(doACFDT,exchange_kernel,doXBS,BSE_GW,TDA_W,TDA_GW, &
|
||||||
singlet_manifold,triplet_manifold,linGW,eta_GW, &
|
singlet_manifold,triplet_manifold,linGW,eta_GW, &
|
||||||
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_ERF_MO,eHF,eG0T0)
|
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_ERF_MO,eHF,eG0T0)
|
||||||
call cpu_time(end_G0T0)
|
call cpu_time(end_G0T0)
|
||||||
|
|
||||||
|
@ -103,7 +103,7 @@ subroutine RPA(doACFDT,exchange_kernel,singlet_manifold,triplet_manifold,eta, &
|
|||||||
write(*,*) '------------------------------------------------------'
|
write(*,*) '------------------------------------------------------'
|
||||||
write(*,*)
|
write(*,*)
|
||||||
|
|
||||||
call ACFDT(exchange_kernel,.false.,.true.,.false.,.false.,singlet_manifold,triplet_manifold,eta, &
|
call ACFDT(exchange_kernel,.false.,.true.,.false.,.false.,.false.,singlet_manifold,triplet_manifold,eta, &
|
||||||
nBas,nC,nO,nV,nR,nS,ERI,e,e,Omega,XpY,XmY,rho,EcAC)
|
nBas,nC,nO,nV,nR,nS,ERI,e,e,Omega,XpY,XmY,rho,EcAC)
|
||||||
|
|
||||||
if(exchange_kernel) then
|
if(exchange_kernel) then
|
||||||
|
@ -105,7 +105,7 @@ subroutine RPAx(doACFDT,exchange_kernel,singlet_manifold,triplet_manifold,eta, &
|
|||||||
write(*,*) '-------------------------------------------------------'
|
write(*,*) '-------------------------------------------------------'
|
||||||
write(*,*)
|
write(*,*)
|
||||||
|
|
||||||
call ACFDT(exchange_kernel,.false.,.false.,.false.,.false.,singlet_manifold,triplet_manifold,eta, &
|
call ACFDT(exchange_kernel,.false.,.false.,.false.,.false.,.false.,singlet_manifold,triplet_manifold,eta, &
|
||||||
nBas,nC,nO,nV,nR,nS,ERI,e,e,Omega,XpY,XmY,rho,EcAC)
|
nBas,nC,nO,nV,nR,nS,ERI,e,e,Omega,XpY,XmY,rho,EcAC)
|
||||||
|
|
||||||
if(exchange_kernel) then
|
if(exchange_kernel) then
|
||||||
|
@ -1,4 +1,5 @@
|
|||||||
subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA,singlet_manifold,triplet_manifold, &
|
subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
|
||||||
|
BSE,TDA_W,TDA,singlet_manifold,triplet_manifold, &
|
||||||
eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF,eG0T0)
|
eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF,eG0T0)
|
||||||
|
|
||||||
! Perform eigenvalue self-consistent calculation with a T-matrix self-energy (evGT)
|
! Perform eigenvalue self-consistent calculation with a T-matrix self-energy (evGT)
|
||||||
@ -15,6 +16,7 @@ subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA,sin
|
|||||||
logical,intent(in) :: exchange_kernel
|
logical,intent(in) :: exchange_kernel
|
||||||
logical,intent(in) :: doXBS
|
logical,intent(in) :: doXBS
|
||||||
logical,intent(in) :: BSE
|
logical,intent(in) :: BSE
|
||||||
|
logical,intent(in) :: TDA_W
|
||||||
logical,intent(in) :: TDA
|
logical,intent(in) :: TDA
|
||||||
logical,intent(in) :: singlet_manifold
|
logical,intent(in) :: singlet_manifold
|
||||||
logical,intent(in) :: triplet_manifold
|
logical,intent(in) :: triplet_manifold
|
||||||
@ -257,7 +259,7 @@ subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA,sin
|
|||||||
|
|
||||||
allocate(Omega(nS,nspin),XpY(nS,nS,nspin),XmY(nS,nS,nspin),rho(nBas,nBas,nS,nspin))
|
allocate(Omega(nS,nspin),XpY(nS,nS,nspin),XmY(nS,nS,nspin),rho(nBas,nBas,nS,nspin))
|
||||||
|
|
||||||
call Bethe_Salpeter(TDA,singlet_manifold,triplet_manifold,eta, &
|
call Bethe_Salpeter(TDA_W,TDA,singlet_manifold,triplet_manifold,eta, &
|
||||||
nBas,nC,nO,nV,nR,nS,ERI,eGT,eGT,Omega,XpY,XmY,rho,EcRPA,EcBSE)
|
nBas,nC,nO,nV,nR,nS,ERI,eGT,eGT,Omega,XpY,XmY,rho,EcRPA,EcBSE)
|
||||||
|
|
||||||
if(exchange_kernel) then
|
if(exchange_kernel) then
|
||||||
@ -292,7 +294,7 @@ subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA,sin
|
|||||||
|
|
||||||
end if
|
end if
|
||||||
|
|
||||||
call ACFDT(exchange_kernel,doXBS,.true.,TDA,BSE,singlet_manifold,triplet_manifold,eta, &
|
call ACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,singlet_manifold,triplet_manifold,eta, &
|
||||||
nBas,nC,nO,nV,nR,nS,ERI,eGT,eGT,Omega,XpY,XmY,rho,EcAC)
|
nBas,nC,nO,nV,nR,nS,ERI,eGT,eGT,Omega,XpY,XmY,rho,EcAC)
|
||||||
|
|
||||||
if(exchange_kernel) then
|
if(exchange_kernel) then
|
||||||
|
@ -1,6 +1,5 @@
|
|||||||
subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA,G0W,GW0, &
|
subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA,G0W,GW0, &
|
||||||
singlet_manifold,triplet_manifold,eta, &
|
singlet_manifold,triplet_manifold,eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,H,ERI,PHF,cHF,eHF,eG0W0)
|
||||||
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,H,ERI,PHF,cHF,eHF,eG0W0)
|
|
||||||
|
|
||||||
! Perform self-consistent eigenvalue-only GW calculation
|
! Perform self-consistent eigenvalue-only GW calculation
|
||||||
|
|
||||||
@ -20,6 +19,7 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSE
|
|||||||
logical,intent(in) :: COHSEX
|
logical,intent(in) :: COHSEX
|
||||||
logical,intent(in) :: SOSEX
|
logical,intent(in) :: SOSEX
|
||||||
logical,intent(in) :: BSE
|
logical,intent(in) :: BSE
|
||||||
|
logical,intent(in) :: TDA_W
|
||||||
logical,intent(in) :: TDA
|
logical,intent(in) :: TDA
|
||||||
logical,intent(in) :: G0W
|
logical,intent(in) :: G0W
|
||||||
logical,intent(in) :: GW0
|
logical,intent(in) :: GW0
|
||||||
@ -78,6 +78,16 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSE
|
|||||||
if(COHSEX) write(*,*) 'COHSEX approximation activated!'
|
if(COHSEX) write(*,*) 'COHSEX approximation activated!'
|
||||||
write(*,*)
|
write(*,*)
|
||||||
|
|
||||||
|
! TDA for W
|
||||||
|
|
||||||
|
if(TDA_W) write(*,*) 'Tamm-Dancoff approximation for dynamic screening!'
|
||||||
|
write(*,*)
|
||||||
|
|
||||||
|
! TDA
|
||||||
|
|
||||||
|
if(TDA) write(*,*) 'Tamm-Dancoff approximation activated!'
|
||||||
|
write(*,*)
|
||||||
|
|
||||||
! Linear mixing
|
! Linear mixing
|
||||||
|
|
||||||
linear_mixing = .false.
|
linear_mixing = .false.
|
||||||
@ -112,7 +122,7 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSE
|
|||||||
|
|
||||||
if(.not. GW0 .or. nSCF == 0) then
|
if(.not. GW0 .or. nSCF == 0) then
|
||||||
|
|
||||||
call linear_response(ispin,.true.,.false.,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI, &
|
call linear_response(ispin,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI, &
|
||||||
rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
||||||
|
|
||||||
endif
|
endif
|
||||||
@ -217,7 +227,7 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSE
|
|||||||
|
|
||||||
if(BSE) then
|
if(BSE) then
|
||||||
|
|
||||||
call Bethe_Salpeter(TDA,singlet_manifold,triplet_manifold,eta, &
|
call Bethe_Salpeter(TDA_W,TDA,singlet_manifold,triplet_manifold,eta, &
|
||||||
nBas,nC,nO,nV,nR,nS,ERI,eGW,eGW,Omega,XpY,XmY,rho,EcRPA,EcBSE)
|
nBas,nC,nO,nV,nR,nS,ERI,eGW,eGW,Omega,XpY,XmY,rho,EcRPA,EcBSE)
|
||||||
|
|
||||||
write(*,*)
|
write(*,*)
|
||||||
@ -245,7 +255,7 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSE
|
|||||||
|
|
||||||
end if
|
end if
|
||||||
|
|
||||||
call ACFDT(exchange_kernel,doXBS,.true.,TDA,BSE,singlet_manifold,triplet_manifold,eta, &
|
call ACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,singlet_manifold,triplet_manifold,eta, &
|
||||||
nBas,nC,nO,nV,nR,nS,ERI,eGW,eGW,Omega,XpY,XmY,rho,EcAC)
|
nBas,nC,nO,nV,nR,nS,ERI,eGW,eGW,Omega,XpY,XmY,rho,EcAC)
|
||||||
|
|
||||||
write(*,*)
|
write(*,*)
|
||||||
|
@ -34,5 +34,4 @@ subroutine excitation_density(nBas,nC,nO,nR,nS,ERI,XpY,rho)
|
|||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
|
|
||||||
end subroutine excitation_density
|
end subroutine excitation_density
|
||||||
|
@ -1,5 +1,5 @@
|
|||||||
subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
|
subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
|
||||||
COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_manifold,triplet_manifold,eta, &
|
COHSEX,SOSEX,BSE,TDA_W,TDA,G0W,GW0,singlet_manifold,triplet_manifold,eta, &
|
||||||
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,S,X,T,V,Hc,ERI_AO_basis,ERI_MO_basis,PHF,cHF,eHF)
|
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,S,X,T,V,Hc,ERI_AO_basis,ERI_MO_basis,PHF,cHF,eHF)
|
||||||
|
|
||||||
! Perform a quasiparticle self-consistent GW calculation
|
! Perform a quasiparticle self-consistent GW calculation
|
||||||
@ -18,6 +18,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,
|
|||||||
logical,intent(in) :: COHSEX
|
logical,intent(in) :: COHSEX
|
||||||
logical,intent(in) :: SOSEX
|
logical,intent(in) :: SOSEX
|
||||||
logical,intent(in) :: BSE
|
logical,intent(in) :: BSE
|
||||||
|
logical,intent(in) :: TDA_W
|
||||||
logical,intent(in) :: TDA
|
logical,intent(in) :: TDA
|
||||||
logical,intent(in) :: G0W
|
logical,intent(in) :: G0W
|
||||||
logical,intent(in) :: GW0
|
logical,intent(in) :: GW0
|
||||||
@ -100,6 +101,16 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,
|
|||||||
if(COHSEX) write(*,*) 'COHSEX approximation activated!'
|
if(COHSEX) write(*,*) 'COHSEX approximation activated!'
|
||||||
write(*,*)
|
write(*,*)
|
||||||
|
|
||||||
|
! TDA for W
|
||||||
|
|
||||||
|
if(TDA_W) write(*,*) 'Tamm-Dancoff approximation for dynamic screening!'
|
||||||
|
write(*,*)
|
||||||
|
|
||||||
|
! TDA
|
||||||
|
|
||||||
|
if(TDA) write(*,*) 'Tamm-Dancoff approximation activated!'
|
||||||
|
write(*,*)
|
||||||
|
|
||||||
! Memory allocation
|
! Memory allocation
|
||||||
|
|
||||||
allocate(eGW(nBas),c(nBas,nBas),cp(nBas,nBas),P(nBas,nBas),F(nBas,nBas),Fp(nBas,nBas), &
|
allocate(eGW(nBas),c(nBas,nBas),cp(nBas,nBas),P(nBas,nBas),F(nBas,nBas),Fp(nBas,nBas), &
|
||||||
@ -141,7 +152,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,
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|
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if(.not. GW0 .or. nSCF == 0) then
|
if(.not. GW0 .or. nSCF == 0) then
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call linear_response(ispin,.true.,.false.,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI_MO_basis, &
|
call linear_response(ispin,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI_MO_basis, &
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rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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|
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endif
|
endif
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@ -259,7 +270,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,
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|
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if(BSE) then
|
if(BSE) then
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||||||
|
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||||||
call Bethe_Salpeter(TDA,singlet_manifold,triplet_manifold,eta, &
|
call Bethe_Salpeter(TDA_W,TDA,singlet_manifold,triplet_manifold,eta, &
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||||||
nBas,nC,nO,nV,nR,nS,ERI_MO_basis,eGW,eGW,Omega,XpY,XmY,rho,EcRPA,EcBSE)
|
nBas,nC,nO,nV,nR,nS,ERI_MO_basis,eGW,eGW,Omega,XpY,XmY,rho,EcRPA,EcBSE)
|
||||||
|
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||||||
write(*,*)
|
write(*,*)
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@ -287,7 +298,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,
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|||||||
|
|
||||||
end if
|
end if
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||||||
|
|
||||||
call ACFDT(exchange_kernel,doXBS,.true.,TDA,BSE,singlet_manifold,triplet_manifold,eta, &
|
call ACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,singlet_manifold,triplet_manifold,eta, &
|
||||||
nBas,nC,nO,nV,nR,nS,ERI_MO_basis,eGW,eGW,Omega,XpY,XmY,rho,EcAC)
|
nBas,nC,nO,nV,nR,nS,ERI_MO_basis,eGW,eGW,Omega,XpY,XmY,rho,EcAC)
|
||||||
|
|
||||||
write(*,*)
|
write(*,*)
|
||||||
|
@ -4,7 +4,7 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
|
|||||||
maxSCF_GF,thresh_GF,DIIS_GF,n_diis_GF,linGF,renormGF, &
|
maxSCF_GF,thresh_GF,DIIS_GF,n_diis_GF,linGF,renormGF, &
|
||||||
BSE_GF,TDA_GF,eta_GF, &
|
BSE_GF,TDA_GF,eta_GF, &
|
||||||
maxSCF_GW,thresh_GW,DIIS_GW,n_diis_GW, &
|
maxSCF_GW,thresh_GW,DIIS_GW,n_diis_GW, &
|
||||||
COHSEX,SOSEX,BSE_GW,TDA_GW,G0W,GW0,linGW,eta_GW, &
|
COHSEX,SOSEX,BSE_GW,TDA_W,TDA_GW,G0W,GW0,linGW,eta_GW, &
|
||||||
doACFDT,exchange_kernel,doXBS, &
|
doACFDT,exchange_kernel,doXBS, &
|
||||||
nMC,nEq,nWalk,dt,nPrint,iSeed,doDrift)
|
nMC,nEq,nWalk,dt,nPrint,iSeed,doDrift)
|
||||||
|
|
||||||
@ -46,6 +46,7 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
|
|||||||
logical,intent(out) :: COHSEX
|
logical,intent(out) :: COHSEX
|
||||||
logical,intent(out) :: SOSEX
|
logical,intent(out) :: SOSEX
|
||||||
logical,intent(out) :: BSE_GW
|
logical,intent(out) :: BSE_GW
|
||||||
|
logical,intent(out) :: TDA_W
|
||||||
logical,intent(out) :: TDA_GW
|
logical,intent(out) :: TDA_GW
|
||||||
logical,intent(out) :: G0W
|
logical,intent(out) :: G0W
|
||||||
logical,intent(out) :: GW0
|
logical,intent(out) :: GW0
|
||||||
@ -148,6 +149,7 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
|
|||||||
COHSEX = .false.
|
COHSEX = .false.
|
||||||
SOSEX = .false.
|
SOSEX = .false.
|
||||||
BSE_GW = .false.
|
BSE_GW = .false.
|
||||||
|
TDA_W = .false.
|
||||||
TDA_GW = .false.
|
TDA_GW = .false.
|
||||||
G0W = .false.
|
G0W = .false.
|
||||||
GW0 = .false.
|
GW0 = .false.
|
||||||
@ -156,16 +158,17 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
|
|||||||
|
|
||||||
read(1,*)
|
read(1,*)
|
||||||
read(1,*) maxSCF_GW,thresh_GW,answer1,n_diis_GW,answer2, &
|
read(1,*) maxSCF_GW,thresh_GW,answer1,n_diis_GW,answer2, &
|
||||||
answer3,answer4,answer5,answer6,answer7,answer8,eta_GW
|
answer3,answer4,answer5,answer6,answer7,answer8,answer9,eta_GW
|
||||||
|
|
||||||
if(answer1 == 'T') DIIS_GW = .true.
|
if(answer1 == 'T') DIIS_GW = .true.
|
||||||
if(answer2 == 'T') COHSEX = .true.
|
if(answer2 == 'T') COHSEX = .true.
|
||||||
if(answer3 == 'T') SOSEX = .true.
|
if(answer3 == 'T') SOSEX = .true.
|
||||||
if(answer4 == 'T') BSE_GW = .true.
|
if(answer4 == 'T') BSE_GW = .true.
|
||||||
if(answer5 == 'T') TDA_GW = .true.
|
if(answer5 == 'T') TDA_W = .true.
|
||||||
if(answer6 == 'T') G0W = .true.
|
if(answer6 == 'T') TDA_GW = .true.
|
||||||
if(answer7 == 'T') GW0 = .true.
|
if(answer7 == 'T') G0W = .true.
|
||||||
if(answer8 == 'T') linGW = .true.
|
if(answer8 == 'T') GW0 = .true.
|
||||||
|
if(answer9 == 'T') linGW = .true.
|
||||||
if(.not.DIIS_GW) n_diis_GW = 1
|
if(.not.DIIS_GW) n_diis_GW = 1
|
||||||
|
|
||||||
! Options for adiabatic connection
|
! Options for adiabatic connection
|
||||||
|
Loading…
Reference in New Issue
Block a user