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https://github.com/pfloos/quack
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hartree ind energy
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parent
2eddd491bf
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54
input/basis
54
input/basis
@ -1,35 +1,27 @@
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1 9
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S 8
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1 2940.0000000 0.0006800
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2 441.2000000 0.0052360
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3 100.5000000 0.0266060
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4 28.4300000 0.0999930
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5 9.1690000 0.2697020
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6 3.1960000 0.4514690
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7 1.1590000 0.2950740
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8 0.1811000 0.0125870
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S 8
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1 2940.0000000 -0.0001230
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2 441.2000000 -0.0009660
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3 100.5000000 -0.0048310
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4 28.4300000 -0.0193140
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5 9.1690000 -0.0532800
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6 3.1960000 -0.1207230
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7 1.1590000 -0.1334350
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8 0.1811000 0.5307670
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1 5
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S 3
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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 0.0589000 1.0000000
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1 0.1220000 1.0000000
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S 1
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1 0.0187700 1.0000000
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P 3
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1 3.6190000 0.0291110
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2 0.7110000 0.1693650
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3 0.1951000 0.5134580
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1 0.0297400 1.0000000
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P 1
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1 0.0601800 1.0000000
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1 0.7270000 1.0000000
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P 1
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1 0.0085000 1.0000000
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D 1
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1 0.2380000 1.0000000
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D 1
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1 0.0740000 1.0000000
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1 0.1410000 1.0000000
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2 5
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S 3
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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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P 1
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1 0.7270000 1.0000000
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P 1
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1 0.1410000 1.0000000
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@ -6,19 +6,19 @@
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# GGA = 2: RB88
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# Hybrid = 4
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# Hartree-Fock = 666
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1 RMFL20
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666 HF
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# correlation rung:
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# Hartree = 0
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# LDA = 1: RVWN5,RMFL20
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# GGA = 2:
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# Hybrid = 4:
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# Hartree-Fock = 666
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1 RMFL20
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0 H
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# quadrature grid SG-n
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1
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# Number of states in ensemble (nEns)
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2
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# Ensemble weights: wEns(1),...,wEns(nEns-1)
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0.5
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0.25
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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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@ -1,4 +1,5 @@
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# nAt nEla nElb nCore nRyd
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1 2 2 0 0
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2 1 1 0 0
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# Znuc x y z
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Be 0.0 0.0 0.0
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H 0.0 0.0 0.0
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H 0.0 0.0 1.4
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@ -1,3 +1,4 @@
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1
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2
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Be 0.0000000000 0.0000000000 0.0000000000
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H 0.0000000000 0.0000000000 0.0000000000
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H 0.0000000000 0.0000000000 0.7408481486
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54
input/weight
54
input/weight
@ -1,35 +1,27 @@
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1 9
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S 8
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1 2940.0000000 0.0006800
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2 441.2000000 0.0052360
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3 100.5000000 0.0266060
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4 28.4300000 0.0999930
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5 9.1690000 0.2697020
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6 3.1960000 0.4514690
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7 1.1590000 0.2950740
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8 0.1811000 0.0125870
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S 8
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1 2940.0000000 -0.0001230
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2 441.2000000 -0.0009660
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3 100.5000000 -0.0048310
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4 28.4300000 -0.0193140
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5 9.1690000 -0.0532800
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6 3.1960000 -0.1207230
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7 1.1590000 -0.1334350
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8 0.1811000 0.5307670
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1 5
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S 3
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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 0.0589000 1.0000000
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1 0.1220000 1.0000000
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S 1
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1 0.0187700 1.0000000
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P 3
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1 3.6190000 0.0291110
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2 0.7110000 0.1693650
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3 0.1951000 0.5134580
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1 0.0297400 1.0000000
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P 1
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1 0.0601800 1.0000000
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1 0.7270000 1.0000000
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P 1
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1 0.0085000 1.0000000
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D 1
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1 0.2380000 1.0000000
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D 1
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1 0.0740000 1.0000000
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1 0.1410000 1.0000000
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2 5
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S 3
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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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P 1
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1 0.7270000 1.0000000
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P 1
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1 0.1410000 1.0000000
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@ -37,6 +37,6 @@ subroutine fock_exchange_individual_energy(nBas,Pw,P,ERI,Ex)
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enddo
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enddo
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Ex = -0.25d0*trace_matrix(nBas,matmul(P,Fx))
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Ex = -0.25d0*trace_matrix(nBas,matmul(P(:,:),Fx(:,:)))
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end subroutine fock_exchange_individual_energy
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