mirror of
https://github.com/pfloos/quack
synced 2025-01-03 10:05:59 +01:00
starting working on fundamental gap with cloclo
This commit is contained in:
parent
936638cc17
commit
04d1d790f8
12
input/basis
12
input/basis
@ -1,7 +1,9 @@
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1 2
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1 3
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S 3
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S 3
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1 38.4216340 0.0237660
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1 38.3600000 0.0238090
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2 5.7780300 0.1546790
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2 5.7700000 0.1548910
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3 1.2417740 0.4696300
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3 1.2400000 0.4699870
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S 1
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S 1
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1 0.2979640 1.0000000
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1 0.2976000 1.0000000
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P 1
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1 1.2750000 1.0000000
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@ -1,24 +1,24 @@
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# Restricted or unrestricted KS calculation
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# Restricted or unrestricted KS calculation
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LIM-RKS
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eDFT-UKS
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# exchange rung:
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# exchange rung:
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# Hartree = 0
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# Hartree = 0
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# LDA = 1: RS51,RMFL20
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# LDA = 1: RS51,RMFL20
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# GGA = 2: RB88
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# GGA = 2: RB88
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# Hybrid = 4
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# Hybrid = 4
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# Hartree-Fock = 666
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# Hartree-Fock = 666
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1 RCC
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1 S51
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# correlation rung:
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# correlation rung:
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# Hartree = 0
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# Hartree = 0
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# LDA = 1: RVWN5,RMFL20
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# LDA = 1: RVWN5,RMFL20
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# GGA = 2:
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# GGA = 2:
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# Hybrid = 4:
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# Hybrid = 4:
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# Hartree-Fock = 666
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# Hartree-Fock = 666
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1 RVWN5
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0 H
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# quadrature grid SG-n
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# quadrature grid SG-n
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1
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1
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# Number of states in ensemble (nEns)
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# Number of states in ensemble (nEns)
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3
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3
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# Ensemble weights: wEns(1),...,wEns(nEns-1)
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# Ensemble weights: wEns(1),...,wEns(nEns-1)
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0.33333 0.33333
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1.0 0.0
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# GOK-DFT: maxSCF thresh DIIS n_diis guess_type ortho_type
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# GOK-DFT: maxSCF thresh DIIS n_diis guess_type ortho_type
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32 0.00001 T 5 1 1
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32 0.00001 T 5 1 1
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177
input/weight
177
input/weight
@ -1,174 +1,9 @@
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1 14
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1 3
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S 8
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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 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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|
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2 1235.0000000 -0.0008780
|
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3 280.8000000 -0.0045400
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|
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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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|
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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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3 9
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S 3
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S 3
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1 33.8700000 0.0060680
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1 38.3600000 0.0238090
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2 5.0950000 0.0453080
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2 5.7700000 0.1548910
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3 1.1590000 0.2028220
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3 1.2400000 0.4699870
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S 1
|
S 1
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1 0.3258000 1.0000000
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1 0.2976000 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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|
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1 0.0252600 1.0000000
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P 1
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P 1
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1 1.4070000 1.0000000
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1 1.2750000 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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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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6 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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@ -29,7 +29,7 @@ program eDFT
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double precision,allocatable :: ERI(:,:,:,:)
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double precision,allocatable :: ERI(:,:,:,:)
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double precision,allocatable :: c(:,:)
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double precision,allocatable :: c(:,:)
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character(len=7) :: method
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character(len=8) :: method
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integer :: x_rung,c_rung
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integer :: x_rung,c_rung
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character(len=12) :: x_DFA ,c_DFA
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character(len=12) :: x_DFA ,c_DFA
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logical :: LDA_centered = .true.
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logical :: LDA_centered = .true.
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@ -226,6 +226,23 @@ program eDFT
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end if
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end if
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!------------------------------------------------------------------------
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! Compute N-centered UKS energy (UNBROKEN)
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!------------------------------------------------------------------------
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if(method == 'eDFT-UKS') then
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call cpu_time(start_KS)
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call eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),maxSCF,thresh,max_diis,guess_type, &
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nBas,AO(:,:),dAO(:,:,:),nO(:),nV(:),S(:,:),T(:,:),V(:,:),Hc(:,:),ERI(:,:,:,:),X(:,:),ENuc,Ew)
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call cpu_time(end_KS)
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t_KS = end_KS - start_KS
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for UKS = ',t_KS,' seconds'
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write(*,*)
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end if
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!------------------------------------------------------------------------
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!------------------------------------------------------------------------
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! End of eDFT
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! End of eDFT
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!------------------------------------------------------------------------
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!------------------------------------------------------------------------
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372
src/eDFT/eDFT_UKS.f90
Normal file
372
src/eDFT/eDFT_UKS.f90
Normal file
@ -0,0 +1,372 @@
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subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxSCF,thresh,max_diis,guess_type, &
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nBas,AO,dAO,nO,nV,S,T,V,Hc,ERI,X,ENuc,Ew)
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! Perform unrestricted Kohn-Sham calculation for ensembles
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implicit none
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include 'parameters.h'
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! Input variables
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integer,intent(in) :: x_rung,c_rung
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character(len=12),intent(in) :: x_DFA,c_DFA
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integer,intent(in) :: nEns
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double precision,intent(in) :: wEns(nEns)
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integer,intent(in) :: nGrid
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double precision,intent(in) :: weight(nGrid)
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integer,intent(in) :: maxSCF,max_diis,guess_type
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double precision,intent(in) :: thresh
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integer,intent(in) :: nBas
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double precision,intent(in) :: AO(nBas,nGrid)
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double precision,intent(in) :: dAO(ncart,nBas,nGrid)
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integer,intent(in) :: nO(nspin),nV(nspin)
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double precision,intent(in) :: S(nBas,nBas)
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double precision,intent(in) :: T(nBas,nBas)
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double precision,intent(in) :: V(nBas,nBas)
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double precision,intent(in) :: Hc(nBas,nBas)
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double precision,intent(in) :: X(nBas,nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ENuc
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! Local variables
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integer :: xc_rung
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logical :: LDA_centered = .false.
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integer :: nSCF,nBasSq
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integer :: n_diis
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double precision :: conv
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double precision :: rcond(nspin)
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double precision :: ET(nspin)
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double precision :: EV(nspin)
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double precision :: EJ(nsp)
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double precision :: Ex(nspin)
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double precision :: Ec(nsp)
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double precision :: Ew
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double precision,allocatable :: eps(:,:)
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double precision,allocatable :: c(:,:,:)
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double precision,allocatable :: cp(:,:,:)
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double precision,allocatable :: J(:,:,:)
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double precision,allocatable :: F(:,:,:)
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double precision,allocatable :: Fp(:,:,:)
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double precision,allocatable :: Fx(:,:,:)
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double precision,allocatable :: FxHF(:,:,:)
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double precision,allocatable :: Fc(:,:,:)
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double precision,allocatable :: err(:,:,:)
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double precision,allocatable :: err_diis(:,:,:)
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double precision,allocatable :: F_diis(:,:,:)
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double precision,external :: trace_matrix
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double precision,external :: electron_number
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double precision,allocatable :: Pw(:,:,:)
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double precision,allocatable :: rhow(:,:)
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double precision,allocatable :: drhow(:,:,:)
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double precision :: nEl(nspin)
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double precision,allocatable :: P(:,:,:,:)
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double precision,allocatable :: rho(:,:,:)
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double precision,allocatable :: drho(:,:,:,:)
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double precision :: E(nEns)
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double precision :: Om(nEns)
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integer :: ispin,iEns
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! Hello world
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write(*,*)
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write(*,*)'************************************************'
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write(*,*)'* Unrestricted Kohn-Sham calculation *'
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write(*,*)'* *** for ensembles *** *'
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write(*,*)'************************************************'
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write(*,*)
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! Useful stuff
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nBasSq = nBas*nBas
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!------------------------------------------------------------------------
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! Rung of Jacob's ladder
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!------------------------------------------------------------------------
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! Select rung for exchange
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write(*,*)
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write(*,*) '*******************************************************************'
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write(*,*) '* Exchange rung *'
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write(*,*) '*******************************************************************'
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call select_rung(x_rung,x_DFA)
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! Select rung for correlation
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write(*,*)
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write(*,*) '*******************************************************************'
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write(*,*) '* Correlation rung *'
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write(*,*) '*******************************************************************'
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call select_rung(c_rung,c_DFA)
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! Overall rung
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xc_rung = max(x_rung,c_rung)
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! Memory allocation
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allocate(eps(nBas,nspin),c(nBas,nBas,nspin),cp(nBas,nBas,nspin), &
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J(nBas,nBas,nspin),F(nBas,nBas,nspin),Fp(nBas,nBas,nspin), &
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Fx(nBas,nBas,nspin),FxHF(nBas,nBas,nspin),Fc(nBas,nBas,nspin),err(nBas,nBas,nspin), &
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Pw(nBas,nBas,nspin),rhow(nGrid,nspin),drhow(ncart,nGrid,nspin), &
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||||||
|
err_diis(nBasSq,max_diis,nspin),F_diis(nBasSq,max_diis,nspin), &
|
||||||
|
P(nBas,nBas,nspin,nEns),rho(nGrid,nspin,nEns),drho(ncart,nGrid,nspin,nEns))
|
||||||
|
|
||||||
|
! Guess coefficients and eigenvalues
|
||||||
|
|
||||||
|
|
||||||
|
if(guess_type == 1) then
|
||||||
|
|
||||||
|
do ispin=1,nspin
|
||||||
|
cp(:,:,ispin) = matmul(transpose(X(:,:)),matmul(Hc(:,:),X(:,:)))
|
||||||
|
call diagonalize_matrix(nBas,cp(:,:,ispin),eps(:,ispin))
|
||||||
|
c(:,:,ispin) = matmul(X(:,:),cp(:,:,ispin))
|
||||||
|
end do
|
||||||
|
|
||||||
|
else if(guess_type == 2) then
|
||||||
|
|
||||||
|
do ispin=1,nspin
|
||||||
|
call random_number(F(:,:,ispin))
|
||||||
|
end do
|
||||||
|
|
||||||
|
else
|
||||||
|
|
||||||
|
print*,'Wrong guess option'
|
||||||
|
stop
|
||||||
|
|
||||||
|
end if
|
||||||
|
|
||||||
|
! Initialization
|
||||||
|
|
||||||
|
nSCF = 0
|
||||||
|
conv = 1d0
|
||||||
|
|
||||||
|
nEl(:) = 0d0
|
||||||
|
Ex(:) = 0d0
|
||||||
|
Ec(:) = 0d0
|
||||||
|
|
||||||
|
Fx(:,:,:) = 0d0
|
||||||
|
FxHF(:,:,:) = 0d0
|
||||||
|
Fc(:,:,:) = 0d0
|
||||||
|
|
||||||
|
n_diis = 0
|
||||||
|
F_diis(:,:,:) = 0d0
|
||||||
|
err_diis(:,:,:) = 0d0
|
||||||
|
|
||||||
|
!------------------------------------------------------------------------
|
||||||
|
! Main SCF loop
|
||||||
|
!------------------------------------------------------------------------
|
||||||
|
|
||||||
|
write(*,*)
|
||||||
|
write(*,*)'------------------------------------------------------------------------------------------'
|
||||||
|
write(*,'(1X,A1,1X,A3,1X,A1,1X,A16,1X,A1,1X,A16,1X,A1,1X,A16,1X,A1,1X,A10,1X,A1,1X,A10,1X,A1,1X)') &
|
||||||
|
'|','#','|','E(KS)','|','Ex(KS)','|','Ec(KS)','|','Conv','|','nEl','|'
|
||||||
|
write(*,*)'------------------------------------------------------------------------------------------'
|
||||||
|
|
||||||
|
do while(conv > thresh .and. nSCF < maxSCF)
|
||||||
|
|
||||||
|
! Increment
|
||||||
|
|
||||||
|
nSCF = nSCF + 1
|
||||||
|
|
||||||
|
!------------------------------------------------------------------------
|
||||||
|
! Compute density matrix
|
||||||
|
!------------------------------------------------------------------------
|
||||||
|
|
||||||
|
call unrestricted_density_matrix(nBas,nEns,nO(:),c(:,:,:),P(:,:,:,:))
|
||||||
|
|
||||||
|
! Weight-dependent density matrix
|
||||||
|
|
||||||
|
Pw(:,:,:) = 0d0
|
||||||
|
do iEns=1,nEns
|
||||||
|
Pw(:,:,:) = Pw(:,:,:) + wEns(iEns)*P(:,:,:,iEns)
|
||||||
|
end do
|
||||||
|
|
||||||
|
!------------------------------------------------------------------------
|
||||||
|
! Compute one-electron density and its gradient if necessary
|
||||||
|
!------------------------------------------------------------------------
|
||||||
|
|
||||||
|
do ispin=1,nspin
|
||||||
|
do iEns=1,nEns
|
||||||
|
call density(nGrid,nBas,P(:,:,ispin,iEns),AO(:,:),rho(:,ispin,iEns))
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
|
||||||
|
! Weight-dependent one-electron density
|
||||||
|
|
||||||
|
rhow(:,:) = 0d0
|
||||||
|
do iEns=1,nEns
|
||||||
|
rhow(:,:) = rhow(:,:) + wEns(iEns)*rho(:,:,iEns)
|
||||||
|
end do
|
||||||
|
|
||||||
|
if(xc_rung > 1 .and. xc_rung /= 666) then
|
||||||
|
|
||||||
|
! Ground state density
|
||||||
|
|
||||||
|
do ispin=1,nspin
|
||||||
|
do iEns=1,nEns
|
||||||
|
call gradient_density(nGrid,nBas,P(:,:,ispin,iEns),AO(:,:),dAO(:,:,:),drho(:,:,ispin,iEns))
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
|
||||||
|
! Weight-dependent one-electron density
|
||||||
|
|
||||||
|
drhow(:,:,:) = 0d0
|
||||||
|
do iEns=1,nEns
|
||||||
|
drhow(:,:,:) = drhow(:,:,:) + wEns(iEns)*drho(:,:,:,iEns)
|
||||||
|
end do
|
||||||
|
|
||||||
|
end if
|
||||||
|
|
||||||
|
! Build Coulomb repulsion
|
||||||
|
|
||||||
|
do ispin=1,nspin
|
||||||
|
call hartree_coulomb(nBas,Pw(:,:,ispin),ERI(:,:,:,:),J(:,:,ispin))
|
||||||
|
end do
|
||||||
|
|
||||||
|
! Compute exchange potential
|
||||||
|
|
||||||
|
do ispin=1,nspin
|
||||||
|
call exchange_potential(x_rung,x_DFA,LDA_centered,nEns,wEns(:),nGrid,weight(:),nBas,Pw(:,:,ispin),ERI(:,:,:,:), &
|
||||||
|
AO(:,:),dAO(:,:,:),rhow(:,ispin),drhow(:,:,ispin),Fx(:,:,ispin),FxHF(:,:,ispin))
|
||||||
|
end do
|
||||||
|
|
||||||
|
! Compute correlation potential
|
||||||
|
|
||||||
|
call correlation_potential(c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),nBas,AO(:,:),dAO(:,:,:),rhow(:,:),drhow(:,:,:),Fc(:,:,:))
|
||||||
|
|
||||||
|
! Build Fock operator
|
||||||
|
do ispin=1,nspin
|
||||||
|
F(:,:,ispin) = Hc(:,:) + J(:,:,ispin) + J(:,:,mod(ispin,2)+1) + Fx(:,:,ispin) + Fc(:,:,ispin)
|
||||||
|
end do
|
||||||
|
|
||||||
|
! Check convergence
|
||||||
|
|
||||||
|
do ispin=1,nspin
|
||||||
|
err(:,:,ispin) = matmul(F(:,:,ispin),matmul(Pw(:,:,ispin),S(:,:))) - matmul(matmul(S(:,:),Pw(:,:,ispin)),F(:,:,ispin))
|
||||||
|
end do
|
||||||
|
|
||||||
|
conv = maxval(abs(err(:,:,:)))
|
||||||
|
|
||||||
|
! DIIS extrapolation
|
||||||
|
|
||||||
|
n_diis = min(n_diis+1,max_diis)
|
||||||
|
do ispin=1,nspin
|
||||||
|
call DIIS_extrapolation(rcond(ispin),nBasSq,nBasSq,n_diis, &
|
||||||
|
err_diis(:,:,ispin),F_diis(:,:,ispin),err(:,:,ispin),F(:,:,ispin))
|
||||||
|
end do
|
||||||
|
|
||||||
|
! Reset DIIS if required
|
||||||
|
|
||||||
|
if(minval(rcond(:)) < 1d-15) n_diis = 0
|
||||||
|
|
||||||
|
! Transform Fock matrix in orthogonal basis
|
||||||
|
|
||||||
|
do ispin=1,nspin
|
||||||
|
Fp(:,:,ispin) = matmul(transpose(X(:,:)),matmul(F(:,:,ispin),X(:,:)))
|
||||||
|
end do
|
||||||
|
|
||||||
|
! Diagonalize Fock matrix to get eigenvectors and eigenvalues
|
||||||
|
|
||||||
|
cp(:,:,:) = Fp(:,:,:)
|
||||||
|
do ispin=1,nspin
|
||||||
|
call diagonalize_matrix(nBas,cp(:,:,ispin),eps(:,ispin))
|
||||||
|
end do
|
||||||
|
|
||||||
|
! Back-transform eigenvectors in non-orthogonal basis
|
||||||
|
|
||||||
|
do ispin=1,nspin
|
||||||
|
c(:,:,ispin) = matmul(X(:,:),cp(:,:,ispin))
|
||||||
|
end do
|
||||||
|
|
||||||
|
!------------------------------------------------------------------------
|
||||||
|
! Compute KS energy
|
||||||
|
!------------------------------------------------------------------------
|
||||||
|
|
||||||
|
! Kinetic energy
|
||||||
|
|
||||||
|
do ispin=1,nspin
|
||||||
|
ET(ispin) = trace_matrix(nBas,matmul(Pw(:,:,ispin),T(:,:)))
|
||||||
|
end do
|
||||||
|
|
||||||
|
! Potential energy
|
||||||
|
|
||||||
|
do ispin=1,nspin
|
||||||
|
EV(ispin) = trace_matrix(nBas,matmul(Pw(:,:,ispin),V(:,:)))
|
||||||
|
end do
|
||||||
|
|
||||||
|
! Coulomb energy
|
||||||
|
|
||||||
|
EJ(1) = 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,1),J(:,:,1)))
|
||||||
|
EJ(2) = trace_matrix(nBas,matmul(Pw(:,:,1),J(:,:,2)))
|
||||||
|
EJ(3) = 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,2),J(:,:,2)))
|
||||||
|
|
||||||
|
! Exchange energy
|
||||||
|
|
||||||
|
do ispin=1,nspin
|
||||||
|
call exchange_energy(x_rung,x_DFA,LDA_centered,nEns,wEns(:),nGrid,weight(:),nBas, &
|
||||||
|
Pw(:,:,ispin),FxHF(:,:,ispin),rhow(:,ispin),drhow(:,:,ispin),Ex(ispin))
|
||||||
|
end do
|
||||||
|
|
||||||
|
! Correlation energy
|
||||||
|
|
||||||
|
call correlation_energy(c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),rhow(:,:),drhow(:,:,:),Ec)
|
||||||
|
|
||||||
|
! Total energy
|
||||||
|
|
||||||
|
Ew = sum(ET(:)) + sum(EV(:)) + sum(EJ(:)) + sum(Ex(:)) + sum(Ec(:))
|
||||||
|
|
||||||
|
! Check the grid accuracy by computing the number of electrons
|
||||||
|
|
||||||
|
do ispin=1,nspin
|
||||||
|
nEl(ispin) = electron_number(nGrid,weight(:),rhow(:,ispin))
|
||||||
|
end do
|
||||||
|
|
||||||
|
! Dump results
|
||||||
|
|
||||||
|
write(*,'(1X,A1,1X,I3,1X,A1,1X,F16.10,1X,A1,1X,F16.10,1X,A1,1X,F16.10,1X,A1,1X,F10.6,1X,A1,1X,F10.6,1X,A1,1X)') &
|
||||||
|
'|',nSCF,'|',Ew + ENuc,'|',sum(Ex(:)),'|',sum(Ec(:)),'|',conv,'|',sum(nEl(:)),'|'
|
||||||
|
|
||||||
|
end do
|
||||||
|
write(*,*)'------------------------------------------------------------------------------------------'
|
||||||
|
!------------------------------------------------------------------------
|
||||||
|
! End of SCF loop
|
||||||
|
!------------------------------------------------------------------------
|
||||||
|
|
||||||
|
! Did it actually converge?
|
||||||
|
|
||||||
|
if(nSCF == maxSCF) then
|
||||||
|
|
||||||
|
write(*,*)
|
||||||
|
write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
|
||||||
|
write(*,*)' Convergence failed '
|
||||||
|
write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
|
||||||
|
write(*,*)
|
||||||
|
|
||||||
|
stop
|
||||||
|
|
||||||
|
end if
|
||||||
|
|
||||||
|
! Compute final KS energy
|
||||||
|
|
||||||
|
call print_UKS(nBas,nO(:),eps(:,:),c(:,:,:),ENuc,ET(:),EV(:),EJ(:),Ex(:),Ec(:),Ew)
|
||||||
|
|
||||||
|
!------------------------------------------------------------------------
|
||||||
|
! Compute individual energies from ensemble energy
|
||||||
|
!------------------------------------------------------------------------
|
||||||
|
|
||||||
|
! call individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),nBas, &
|
||||||
|
! AO(:,:),dAO(:,:,:),nO(:),nV(:),T(:,:),V(:,:),ERI(:,:,:,:),ENuc, &
|
||||||
|
! Pw(:,:,:),rhow(:,:),drhow(:,:,:),J(:,:,:),Fx(:,:,:),FxHF(:,:,:), &
|
||||||
|
! Fc(:,:,:),P(:,:,:,:),rho(:,:,:),drho(:,:,:,:),E(:),Om(:))
|
||||||
|
|
||||||
|
end subroutine eDFT_UKS
|
||||||
@ -12,7 +12,7 @@ subroutine read_options(method,x_rung,x_DFA,c_rung,c_DFA,SGn,nEns,wEns,maxSCF,th
|
|||||||
|
|
||||||
! Output variables
|
! Output variables
|
||||||
|
|
||||||
character(len=7),intent(out) :: method
|
character(len=8),intent(out) :: method
|
||||||
integer,intent(out) :: x_rung,c_rung
|
integer,intent(out) :: x_rung,c_rung
|
||||||
character(len=12),intent(out) :: x_DFA, c_DFA
|
character(len=12),intent(out) :: x_DFA, c_DFA
|
||||||
integer,intent(out) :: SGn
|
integer,intent(out) :: SGn
|
||||||
|
|||||||
@ -22,26 +22,23 @@ subroutine unrestricted_density_matrix(nBas,nEns,nO,c,P)
|
|||||||
|
|
||||||
double precision,intent(out) :: P(nBas,nBas,nspin,nEns)
|
double precision,intent(out) :: P(nBas,nBas,nspin,nEns)
|
||||||
|
|
||||||
! Ground state density matrix
|
! N-electron ground state
|
||||||
|
|
||||||
iEns = 1
|
iEns = 1
|
||||||
do ispin=1,nspin
|
do ispin=1,nspin
|
||||||
P(:,:,ispin,iEns) = matmul(c(:,1:nO(ispin),ispin),transpose(c(:,1:nO(ispin),ispin)))
|
P(:,:,ispin,iEns) = matmul(c(:,1:nO(ispin),ispin),transpose(c(:,1:nO(ispin),ispin)))
|
||||||
end do
|
end do
|
||||||
|
|
||||||
! Singly-excited state density matrix
|
! (N-1)-electron state: remove spin-down electrons
|
||||||
|
|
||||||
iEns = 2
|
iEns = 2
|
||||||
P(:,:,1,iEns) = matmul(c(:,1:nO(1)-1,1),transpose(c(:,1:nO(1)-1,1))) &
|
P(:,:,1,iEns) = matmul(c(:,1:nO(1) ,1),transpose(c(:,1:nO(1) ,1)))
|
||||||
+ matmul(c(:,nO(1)+1:nO(1)+1,1),transpose(c(:,nO(1)+1:nO(1)+1,1)))
|
P(:,:,2,iEns) = matmul(c(:,1:nO(2)-1,2),transpose(c(:,1:nO(2)-1,2)))
|
||||||
P(:,:,2,iEns) = matmul(c(:,1:nO(2),2),transpose(c(:,1:nO(2),2)))
|
|
||||||
|
|
||||||
! Doubly-excited state density matrix
|
! (N+1)-electron state: remove spin-up electrons
|
||||||
|
|
||||||
iEns = 3
|
iEns = 3
|
||||||
do ispin=1,nspin
|
P(:,:,1,iEns) = matmul(c(:,1:nO(1)+1,1),transpose(c(:,1:nO(1)+1,1)))
|
||||||
P(:,:,ispin,iEns) = matmul(c(:,1:nO(ispin)-1,ispin),transpose(c(:,1:nO(ispin)-1,ispin))) &
|
P(:,:,2,iEns) = matmul(c(:,1:nO(2) ,2),transpose(c(:,1:nO(2) ,2)))
|
||||||
+ matmul(c(:,nO(ispin)+1:nO(ispin)+1,ispin),transpose(c(:,nO(ispin)+1:nO(ispin)+1,ispin)))
|
|
||||||
end do
|
|
||||||
|
|
||||||
end subroutine unrestricted_density_matrix
|
end subroutine unrestricted_density_matrix
|
||||||
|
|||||||
Loading…
Reference in New Issue
Block a user