mirror of
https://github.com/pfloos/quack
synced 2024-12-22 12:23:42 +01:00
moved Cx in parameters
This commit is contained in:
parent
bfd5131dae
commit
d0020765fc
@ -2,4 +2,4 @@
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2 1 1 0 0
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# Znuc x y z
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H 0. 0. 0.
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H 0. 0. 2.3
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H 0. 0. 1.399
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@ -15,3 +15,7 @@
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double precision,parameter :: pmtoau = 0.0188973d0
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double precision,parameter :: BoToAn = 0.529177249d0
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double precision,parameter :: CxLDA = - (3d0/4d0)*(3d0/pi)**(1d0/3d0)
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double precision,parameter :: Cx0 = - (4d0/3d0)*(1d0/pi)**(1d0/3d0)
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double precision,parameter :: Cx1 = - (176d0/105d0)*(1d0/pi)**(1d0/3d0)
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50
input/basis
50
input/basis
@ -1,26 +1,30 @@
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1 8
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S 6
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1 1264.5857000 0.0019448
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2 189.9368100 0.0148351
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3 43.1590890 0.0720906
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4 12.0986630 0.2371542
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5 3.8063232 0.4691987
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6 1.2728903 0.3565202
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S 3
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1 3.1964631 -0.1126487
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2 0.7478133 -0.2295064
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3 0.2199663 1.1869167
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1 6
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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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S 1
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1 0.0589000 1.0000000
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P 3
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1 3.1964631 0.0559802
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2 0.7478133 0.2615506
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3 0.2199663 0.7939723
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S 1
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1 0.0823099 1.0000000
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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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P 1
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1 0.0823099 1.0000000
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S 1
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1 0.0207000 1.0000000
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P 1
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1 0.0207000 1.0000000
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1 0.0601800 1.0000000
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D 1
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1 0.4000000 1.0000000
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1 0.2380000 1.0000000
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12
input/dft
12
input/dft
@ -2,16 +2,16 @@
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LIM-RKS
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# exchange rung:
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# Hartree = 0
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# LDA = 1: RS51,S51,RMFL20
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# GGA = 2: G96,B88
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# LDA = 1: RS51,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 RS51
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# correlation rung:
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# Hartree = 0
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# LDA = 1: W38,VWN5,C16,RMFL20
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# GGA = 2: LYP
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# Hybrid = 4: B3LYP
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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 RVWN5
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# quadrature grid SG-n
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@ -21,4 +21,4 @@
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# Ensemble weights: wEns(1),...,wEns(nEns-1)
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0.50000 0.00000
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# GOK-DFT: maxSCF thresh DIIS n_diis guess_type ortho_type
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64 0.0000001 T 5 1 1
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32 0.0000001 T 5 1 1
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@ -7,10 +7,10 @@
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# CIS RPA RPAx ppRPA ADC
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F F F F F
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# GF2 GF3
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T F
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F F
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# G0W0 evGW qsGW
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F F F
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# G0T0 evGT qsGT
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T F F
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# G0T0 evGT qsGT
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F F F
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# MCMP2
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F
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@ -9,8 +9,8 @@
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# GF: maxSCF thresh DIIS n_diis renormalization
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256 0.00001 T 5 3
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# GW: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA G0W GW0 lin eta
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256 0.00001 T 5 F F T F F F F 0.000
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256 0.00001 T 5 F F T F F F T 0.000
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# ACFDT: AC Kx XBS
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T F F
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T F T
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# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
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1000000 100000 10 0.3 10000 1234 T
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50
input/weight
50
input/weight
@ -1,26 +1,30 @@
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1 8
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S 6
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1 1264.5857000 0.0019448
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2 189.9368100 0.0148351
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3 43.1590890 0.0720906
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4 12.0986630 0.2371542
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5 3.8063232 0.4691987
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6 1.2728903 0.3565202
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S 3
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1 3.1964631 -0.1126487
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2 0.7478133 -0.2295064
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3 0.2199663 1.1869167
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1 6
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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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S 1
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1 0.0589000 1.0000000
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P 3
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1 3.1964631 0.0559802
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2 0.7478133 0.2615506
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3 0.2199663 0.7939723
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S 1
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1 0.0823099 1.0000000
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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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P 1
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1 0.0823099 1.0000000
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S 1
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1 0.0207000 1.0000000
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P 1
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1 0.0207000 1.0000000
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1 0.0601800 1.0000000
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D 1
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1 0.4000000 1.0000000
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1 0.2380000 1.0000000
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@ -1,5 +1,5 @@
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subroutine GOK_RKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxSCF,thresh, &
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max_diis,guess_type,nBas,AO,dAO,nO,nV,S,T,V,Hc,ERI,X,ENuc,Ew,EwGIC)
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subroutine GOK_RKS(restart,x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxSCF,thresh, &
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max_diis,guess_type,nBas,AO,dAO,nO,nV,S,T,V,Hc,ERI,X,ENuc,Ew,EwGIC,F)
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! Perform restricted Kohn-Sham calculation for ensembles
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@ -8,6 +8,7 @@ subroutine GOK_RKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxSCF,thres
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! Input variables
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logical,intent(in) :: restart
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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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@ -29,6 +30,8 @@ subroutine GOK_RKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxSCF,thres
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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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double precision,intent(inout):: F(nBas,nBas)
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! Local variables
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integer :: xc_rung
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@ -46,7 +49,6 @@ subroutine GOK_RKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxSCF,thres
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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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@ -118,22 +120,24 @@ subroutine GOK_RKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxSCF,thres
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! Memory allocation
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allocate(eps(nBas),c(nBas,nBas),cp(nBas,nBas), &
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J(nBas,nBas),F(nBas,nBas),Fp(nBas,nBas), &
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Fx(nBas,nBas),FxHF(nBas,nBas),Fc(nBas,nBas),err(nBas,nBas), &
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J(nBas,nBas),Fp(nBas,nBas),Fx(nBas,nBas), &
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FxHF(nBas,nBas),Fc(nBas,nBas),err(nBas,nBas), &
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Pw(nBas,nBas),rhow(nGrid),drhow(ncart,nGrid), &
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err_diis(nBasSq,max_diis),F_diis(nBasSq,max_diis), &
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P(nBas,nBas,nEns),rho(nGrid,nEns),drho(ncart,nGrid,nEns))
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! Guess coefficients and eigenvalues
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if(guess_type == 1) then
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F(:,:) = Hc(:,:)
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else if(guess_type == 2) then
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call random_number(F(:,:))
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if(.not. restart) then
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if(guess_type == 1) then
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F(:,:) = Hc(:,:)
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else if(guess_type == 2) then
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call random_number(F(:,:))
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end if
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end if
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! Initialization
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@ -1,5 +1,5 @@
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subroutine LIM_RKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxSCF,thresh, &
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max_diis,guess_type,nBas,AO,dAO,nO,nV,S,T,V,Hc,ERI,X,ENuc)
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max_diis,guess_type,nBas,AO,dAO,nO,nV,S,T,V,Hc,ERI,X,ENuc,F)
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! Perform restricted Kohn-Sham calculation for ensembles
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@ -29,6 +29,8 @@ subroutine LIM_RKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxSCF,thres
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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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double precision,intent(out) :: F(nBas,nBas)
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! Local variables
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integer :: iEns
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@ -63,8 +65,8 @@ subroutine LIM_RKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxSCF,thres
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write(*,'(A40)') '*************************************************'
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write(*,*)
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call GOK_RKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wLIM,nGrid,weight,maxSCF,thresh, &
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max_diis,guess_type,nBas,AO,dAO,nO,nV,S,T,V,Hc,ERI,X,ENuc,EwZW,EwGICZW)
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call GOK_RKS(.false.,x_rung,x_DFA,c_rung,c_DFA,nEns,wLIM,nGrid,weight,maxSCF,thresh, &
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max_diis,guess_type,nBas,AO,dAO,nO,nV,S,T,V,Hc,ERI,X,ENuc,EwZW,EwGICZW,F)
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!------------------------------------------------------------------------
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! Equiensemble calculation
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@ -82,8 +84,8 @@ subroutine LIM_RKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxSCF,thres
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write(*,'(A40)') '*************************************************'
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write(*,*)
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call GOK_RKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wLIM,nGrid,weight,maxSCF,thresh, &
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max_diis,guess_type,nBas,AO,dAO,nO,nV,S,T,V,Hc,ERI,X,ENuc,EwEW,EwGICEW)
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call GOK_RKS(.true.,x_rung,x_DFA,c_rung,c_DFA,nEns,wLIM,nGrid,weight,maxSCF,thresh, &
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max_diis,guess_type,nBas,AO,dAO,nO,nV,S,T,V,Hc,ERI,X,ENuc,EwEW,EwGICEW,F)
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!------------------------------------------------------------------------
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! LIM excitation energies
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@ -26,8 +26,8 @@ subroutine RMFL20_lda_exchange_derivative_discontinuity(nEns,wEns,nGrid,weight,r
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! Weight-dependent Cx coefficient for RMFL20 exchange functional
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Cx(1) = -(4d0/3d0)*(1d0/pi)**(1d0/3d0)
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Cx(2) = -(176d0/105d0)*(1d0/pi)**(1d0/3d0)
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Cx(1) = Cx0
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Cx(2) = Cx1
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! Compute correlation energy for ground, singly-excited and doubly-excited states
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@ -17,9 +17,6 @@ subroutine RMFL20_lda_exchange_energy(nEns,wEns,nGrid,weight,rho,Ex)
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! Local variables
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integer :: iG
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double precision :: Cx0
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double precision :: Cx1
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double precision :: CxLDA
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double precision :: Cxw
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double precision :: r
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@ -27,11 +24,7 @@ subroutine RMFL20_lda_exchange_energy(nEns,wEns,nGrid,weight,rho,Ex)
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double precision :: Ex
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! Cx coefficient for Slater LDA exchange
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Cx0 = - (4d0/3d0)*(1d0/pi)**(1d0/3d0)
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Cx1 = - (176d0/105d0)*(1d0/pi)**(1d0/3d0)
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CxLDA = - (3d0/4d0)*(3d0/pi)**(1d0/3d0)
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! Weight-denepdent Cx coefficient
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Cxw = CxLDA + wEns(2)*(Cx1 - Cx0)
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@ -17,9 +17,6 @@ subroutine RMFL20_lda_exchange_individual_energy(nEns,wEns,nGrid,weight,rhow,rho
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! Local variables
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integer :: iG
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double precision :: Cx0
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double precision :: Cx1
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double precision :: CxLDA
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double precision :: Cxw
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double precision :: r,rI
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double precision :: e,dedr
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@ -30,11 +27,7 @@ subroutine RMFL20_lda_exchange_individual_energy(nEns,wEns,nGrid,weight,rhow,rho
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! Weight-dependent Cx coefficient for RMFL20 exchange functional
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Cx0 = -(4d0/3d0)*(1d0/pi)**(1d0/3d0)
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Cx1 = -(176d0/105d0)*(1d0/pi)**(1d0/3d0)
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CxLDA = -(3d0/4d0)*(3d0/pi)**(1d0/3d0)
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Cxw = CxLDA + wEns(2)*(Cx1 - Cx0)
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Cxw = CxLDA + wEns(2)*(Cx1 - Cx0)
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! Compute LDA exchange matrix in the AO basis
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@ -18,9 +18,6 @@ subroutine RMFL20_lda_exchange_potential(nEns,wEns,nGrid,weight,nBas,AO,rho,Fx)
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! Local variables
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integer :: mu,nu,iG
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double precision :: Cx0
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double precision :: Cx1
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double precision :: CxLDA
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double precision :: Cxw
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double precision :: r,vAO
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@ -30,11 +27,7 @@ subroutine RMFL20_lda_exchange_potential(nEns,wEns,nGrid,weight,nBas,AO,rho,Fx)
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! Weight-dependent Cx coefficient for RMFL20 exchange functional
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Cx0 = -(4d0/3d0)*(1d0/pi)**(1d0/3d0)
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Cx1 = -(176d0/105d0)*(1d0/pi)**(1d0/3d0)
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CxLDA = -(3d0/4d0)*(3d0/pi)**(1d0/3d0)
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Cxw = CxLDA + wEns(2)*(Cx1 - Cx0)
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Cxw = CxLDA + wEns(2)*(Cx1 - Cx0)
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! Compute LDA exchange matrix in the AO basis
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@ -15,16 +15,11 @@ subroutine RS51_lda_exchange_energy(nGrid,weight,rho,Ex)
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integer :: iG
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double precision :: r
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double precision :: Cx
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! Output variables
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double precision :: Ex
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! Cx coefficient for Slater LDA exchange
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Cx = -(3d0/4d0)*(3d0/pi)**(1d0/3d0)
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! Compute LDA exchange energy
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Ex = 0d0
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@ -34,7 +29,7 @@ subroutine RS51_lda_exchange_energy(nGrid,weight,rho,Ex)
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if(r > threshold) then
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Ex = Ex + weight(iG)*Cx*r**(4d0/3d0)
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Ex = Ex + weight(iG)*CxLDA*r**(4d0/3d0)
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endif
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@ -15,7 +15,6 @@ subroutine RS51_lda_exchange_individual_energy(nGrid,weight,rhow,rho,Ex)
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! Local variables
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integer :: iG
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double precision :: Cx
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double precision :: r,rI
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double precision :: e,dedr
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@ -23,10 +22,6 @@ subroutine RS51_lda_exchange_individual_energy(nGrid,weight,rhow,rho,Ex)
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double precision,intent(out) :: Ex
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! Cx coefficient for Slater LDA exchange
|
||||
|
||||
Cx = -(3d0/4d0)*(3d0/pi)**(1d0/3d0)
|
||||
|
||||
! Compute LDA exchange matrix in the AO basis
|
||||
|
||||
Ex = 0d0
|
||||
@ -37,8 +32,8 @@ subroutine RS51_lda_exchange_individual_energy(nGrid,weight,rhow,rho,Ex)
|
||||
|
||||
if(r > threshold .and. rI > threshold) then
|
||||
|
||||
e = Cx*r**(1d0/3d0)
|
||||
dedr = 1d0/3d0*Cx*r**(-2d0/3d0)
|
||||
e = CxLDA*r**(1d0/3d0)
|
||||
dedr = 1d0/3d0*CxLDA*r**(-2d0/3d0)
|
||||
Ex = Ex + weight(iG)*(e*rI + dedr*r*rI - dedr*r*r)
|
||||
|
||||
endif
|
||||
|
@ -16,17 +16,12 @@ subroutine RS51_lda_exchange_potential(nGrid,weight,nBas,AO,rho,Fx)
|
||||
! Local variables
|
||||
|
||||
integer :: mu,nu,iG
|
||||
double precision :: Cx
|
||||
double precision :: r,vAO
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: Fx(nBas,nBas)
|
||||
|
||||
! Cx coefficient for Slater LDA exchange
|
||||
|
||||
Cx = -(3d0/4d0)*(3d0/pi)**(1d0/3d0)
|
||||
|
||||
! Compute LDA exchange matrix in the AO basis
|
||||
|
||||
Fx(:,:) = 0d0
|
||||
@ -39,7 +34,7 @@ subroutine RS51_lda_exchange_potential(nGrid,weight,nBas,AO,rho,Fx)
|
||||
if(r > threshold) then
|
||||
|
||||
vAO = weight(iG)*AO(mu,iG)*AO(nu,iG)
|
||||
Fx(mu,nu) = Fx(mu,nu) + vAO*4d0/3d0*Cx*r**(1d0/3d0)
|
||||
Fx(mu,nu) = Fx(mu,nu) + vAO*4d0/3d0*CxLDA*r**(1d0/3d0)
|
||||
|
||||
endif
|
||||
|
||||
|
@ -18,8 +18,13 @@ program eDFT
|
||||
double precision,allocatable :: DShell(:,:)
|
||||
double precision,allocatable :: ExpShell(:,:)
|
||||
|
||||
double precision,allocatable :: S(:,:),T(:,:),V(:,:),Hc(:,:),X(:,:)
|
||||
double precision,allocatable :: S(:,:)
|
||||
double precision,allocatable :: T(:,:)
|
||||
double precision,allocatable :: V(:,:)
|
||||
double precision,allocatable :: Hc(:,:)
|
||||
double precision,allocatable :: X(:,:)
|
||||
double precision,allocatable :: ERI(:,:,:,:)
|
||||
double precision,allocatable :: F(:,:)
|
||||
|
||||
character(len=7) :: method
|
||||
integer :: x_rung,c_rung
|
||||
@ -95,7 +100,8 @@ program eDFT
|
||||
|
||||
! Memory allocation for one- and two-electron integrals
|
||||
|
||||
allocate(S(nBas,nBas),T(nBas,nBas),V(nBas,nBas),Hc(nBas,nBas),X(nBas,nBas),ERI(nBas,nBas,nBas,nBas))
|
||||
allocate(S(nBas,nBas),T(nBas,nBas),V(nBas,nBas),Hc(nBas,nBas), &
|
||||
X(nBas,nBas),ERI(nBas,nBas,nBas,nBas),F(nBas,nBas))
|
||||
|
||||
! Read integrals
|
||||
|
||||
@ -137,8 +143,9 @@ program eDFT
|
||||
if(method == 'GOK-RKS') then
|
||||
|
||||
call cpu_time(start_KS)
|
||||
call GOK_RKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),maxSCF,thresh,max_diis,guess_type, &
|
||||
nBas,AO(:,:),dAO(:,:,:),nO(1),nV(1),S(:,:),T(:,:),V(:,:),Hc(:,:),ERI(:,:,:,:),X(:,:),ENuc,Ew,EwGIC)
|
||||
call GOK_RKS(.false.,x_rung,x_DFA,c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),maxSCF,thresh,max_diis,guess_type, &
|
||||
nBas,AO(:,:),dAO(:,:,:),nO(1),nV(1),S(:,:),T(:,:),V(:,:),Hc(:,:),ERI(:,:,:,:),X(:,:),ENuc, &
|
||||
Ew,EwGIC,F(:,:))
|
||||
call cpu_time(end_KS)
|
||||
|
||||
t_KS = end_KS - start_KS
|
||||
@ -154,8 +161,9 @@ program eDFT
|
||||
if(method == 'LIM-RKS') then
|
||||
|
||||
call cpu_time(start_KS)
|
||||
call LIM_RKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),maxSCF,thresh,max_diis,guess_type, &
|
||||
nBas,AO(:,:),dAO(:,:,:),nO(1),nV(1),S(:,:),T(:,:),V(:,:),Hc(:,:),ERI(:,:,:,:),X(:,:),ENuc)
|
||||
call LIM_RKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),maxSCF,thresh,max_diis,guess_type, &
|
||||
nBas,AO(:,:),dAO(:,:,:),nO(1),nV(1),S(:,:),T(:,:),V(:,:),Hc(:,:),ERI(:,:,:,:),X(:,:),ENuc, &
|
||||
F(:,:))
|
||||
call cpu_time(end_KS)
|
||||
|
||||
t_KS = end_KS - start_KS
|
||||
|
@ -21,9 +21,9 @@ subroutine fock_exchange_potential(nBas,P,ERI,Fx)
|
||||
! Compute HF exchange matrix
|
||||
|
||||
Fx(:,:) = 0d0
|
||||
do nu=1,nBas
|
||||
do si=1,nBas
|
||||
do la=1,nBas
|
||||
do si=1,nBas
|
||||
do la=1,nBas
|
||||
do nu=1,nBas
|
||||
do mu=1,nBas
|
||||
Fx(mu,nu) = Fx(mu,nu) - P(la,si)*ERI(mu,la,si,nu)
|
||||
enddo
|
||||
|
@ -19,10 +19,10 @@ subroutine hartree_coulomb(nBas,P,ERI,J)
|
||||
double precision,intent(out) :: J(nBas,nBas)
|
||||
|
||||
J = 0d0
|
||||
do mu=1,nBas
|
||||
do nu=1,nBas
|
||||
do la=1,nBas
|
||||
do si=1,nBas
|
||||
do si=1,nBas
|
||||
do la=1,nBas
|
||||
do nu=1,nBas
|
||||
do mu=1,nBas
|
||||
J(mu,nu) = J(mu,nu) + P(la,si)*ERI(mu,la,nu,si)
|
||||
enddo
|
||||
enddo
|
||||
|
Loading…
Reference in New Issue
Block a user