mirror of https://github.com/pfloos/quack
workin on numgrid
This commit is contained in:
parent
08a4d4e4e9
commit
23e752f5d1
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@ -3,6 +3,7 @@
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integer,parameter :: nsp = 3
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integer,parameter :: maxEns = 10
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integer,parameter :: maxShell = 512
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integer,parameter :: maxL = 7
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integer,parameter :: n1eInt = 3
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integer,parameter :: n2eInt = 4
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integer,parameter :: n3eInt = 3
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51
input/basis
51
input/basis
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@ -1,49 +1,18 @@
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1 9
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S 8
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1 1469.0000000 0.0007660
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2 220.5000000 0.0058920
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3 50.2600000 0.0296710
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4 14.2400000 0.1091800
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5 4.5810000 0.2827890
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6 1.5800000 0.4531230
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7 0.5640000 0.2747740
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8 0.0734500 0.0097510
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S 8
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1 1469.0000000 -0.0001200
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2 220.5000000 -0.0009230
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3 50.2600000 -0.0046890
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4 14.2400000 -0.0176820
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5 4.5810000 -0.0489020
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6 1.5800000 -0.0960090
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7 0.5640000 -0.1363800
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8 0.0734500 0.5751020
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S 1
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1 0.0280500 1.0000000
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S 1
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1 0.0086400 1.0000000
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P 3
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1 1.5340000 0.0227840
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2 0.2749000 0.1391070
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3 0.0736200 0.5003750
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P 1
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1 0.0240300 1.0000000
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P 1
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1 0.0057900 1.0000000
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D 1
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1 0.1239000 1.0000000
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D 1
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1 0.0725000 1.0000000
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2 5
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1 3
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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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P 1
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1 0.7270000 1.0000000
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2 3
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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 0.0297400 1.0000000
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1 0.1220000 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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1 0.7270000 1.0000000
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@ -1,5 +1,5 @@
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# Restricted or unrestricted KS calculation
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LIM-RKS
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GOK-RKS
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# exchange rung:
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# Hartree = 0
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# LDA = 1: RS51,RMFL20
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@ -1,7 +1,7 @@
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# RHF UHF MOM
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T F F
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# MP2 MP3 MP2-F12
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T F F
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F F F
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# CCD CCSD CCSD(T)
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F F F
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# drCCD rCCD lCCD pCCD
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@ -9,7 +9,7 @@
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# CIS RPA RPAx ppRPA ADC
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F F F F F
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# G0F2 evGF2 G0F3 evGF3
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T F F F
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F F 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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@ -1,5 +1,5 @@
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# nAt nEla nElb nCore nRyd
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2 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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Li 0. 0. 0.
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H 0. 0. 3.099
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H 0. 0. 0.
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H 0. 0. 1.4
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@ -1,4 +1,4 @@
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2
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Li 0.0000000000 0.0000000000 0.0000000000
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H 0.0000000000 0.0000000000 1.6399202947
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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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51
input/weight
51
input/weight
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@ -1,49 +1,18 @@
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1 9
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S 8
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1 1469.0000000 0.0007660
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2 220.5000000 0.0058920
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3 50.2600000 0.0296710
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4 14.2400000 0.1091800
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5 4.5810000 0.2827890
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6 1.5800000 0.4531230
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7 0.5640000 0.2747740
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8 0.0734500 0.0097510
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S 8
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1 1469.0000000 -0.0001200
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2 220.5000000 -0.0009230
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3 50.2600000 -0.0046890
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4 14.2400000 -0.0176820
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5 4.5810000 -0.0489020
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6 1.5800000 -0.0960090
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7 0.5640000 -0.1363800
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8 0.0734500 0.5751020
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S 1
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1 0.0280500 1.0000000
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S 1
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1 0.0086400 1.0000000
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P 3
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1 1.5340000 0.0227840
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2 0.2749000 0.1391070
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3 0.0736200 0.5003750
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P 1
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1 0.0240300 1.0000000
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P 1
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1 0.0057900 1.0000000
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D 1
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1 0.1239000 1.0000000
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D 1
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1 0.0725000 1.0000000
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2 5
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1 3
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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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P 1
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1 0.7270000 1.0000000
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2 3
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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 0.0297400 1.0000000
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1 0.1220000 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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1 0.7270000 1.0000000
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@ -91,10 +91,8 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA,singlet_manifold,triplet_m
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! Compute linear response
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call linear_response_pp(ispin,.true.,.false.,nBas,nC,nO,nV,nR, &
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nOOs,nVVs,eHF(:),ERI(:,:,:,:), &
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Omega1s(:),X1s(:,:),Y1s(:,:), &
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Omega2s(:),X2s(:,:),Y2s(:,:), &
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call linear_response_pp(ispin,.true.,.false.,nBas,nC,nO,nV,nR,nOOs,nVVs,eHF(:),ERI(:,:,:,:), &
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Omega1s(:),X1s(:,:),Y1s(:,:),Omega2s(:),X2s(:,:),Y2s(:,:), &
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EcRPA(ispin))
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EcRPA(ispin) = 1d0*EcRPA(ispin)
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@ -105,8 +103,7 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA,singlet_manifold,triplet_m
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! Compute excitation densities for the T-matrix
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call excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI(:,:,:,:), &
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X1s(:,:),Y1s(:,:),rho1s(:,:,:), &
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X2s(:,:),Y2s(:,:),rho2s(:,:,:))
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X1s(:,:),Y1s(:,:),rho1s(:,:,:),X2s(:,:),Y2s(:,:),rho2s(:,:,:))
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!----------------------------------------------
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! Triplet manifold
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@ -116,10 +113,8 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA,singlet_manifold,triplet_m
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! Compute linear response
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call linear_response_pp(ispin,.true.,.false.,nBas,nC,nO,nV,nR, &
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nOOt,nVVt,eHF(:),ERI(:,:,:,:), &
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Omega1t(:),X1t(:,:),Y1t(:,:), &
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Omega2t(:),X2t(:,:),Y2t(:,:), &
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call linear_response_pp(ispin,.true.,.false.,nBas,nC,nO,nV,nR,nOOt,nVVt,eHF(:),ERI(:,:,:,:), &
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Omega1t(:),X1t(:,:),Y1t(:,:),Omega2t(:),X2t(:,:),Y2t(:,:), &
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EcRPA(ispin))
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EcRPA(ispin) = 3d0*EcRPA(ispin)
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@ -130,16 +125,12 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA,singlet_manifold,triplet_m
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! Compute excitation densities for the T-matrix
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call excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI(:,:,:,:), &
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X1t(:,:),Y1t(:,:),rho1t(:,:,:), &
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X2t(:,:),Y2t(:,:),rho2t(:,:,:))
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X1t(:,:),Y1t(:,:),rho1t(:,:,:),X2t(:,:),Y2t(:,:),rho2t(:,:,:))
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!----------------------------------------------
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! Compute T-matrix version of the self-energy
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!----------------------------------------------
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rho1s = 0d0
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rho1t = 0d0
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call self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF(:), &
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Omega1s(:),rho1s(:,:,:),Omega2s(:),rho2s(:,:,:), &
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Omega1t(:),rho1t(:,:,:),Omega2t(:),rho2t(:,:,:), &
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@ -33,14 +33,21 @@ program QuAcK
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logical :: doXBS
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integer :: nShell
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integer,allocatable :: TotAngMomShell(:),KShell(:)
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double precision,allocatable :: CenterShell(:,:),DShell(:,:),ExpShell(:,:)
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integer,allocatable :: TotAngMomShell(:)
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integer,allocatable :: KShell(:)
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double precision,allocatable :: CenterShell(:,:)
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double precision,allocatable :: DShell(:,:)
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double precision,allocatable :: ExpShell(:,:)
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integer,allocatable :: max_ang_mom(:)
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double precision,allocatable :: min_exponent(:,:)
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double precision,allocatable :: max_exponent(:)
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integer :: TrialType
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double precision,allocatable :: cTrial(:),gradient(:),hessian(:,:)
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double precision,allocatable :: S(:,:),T(:,:),V(:,:),Hc(:,:),H(:,:),X(:,:)
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double precision,allocatable :: ERI_AO_basis(:,:,:,:),ERI_MO_basis(:,:,:,:)
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double precision,allocatable :: ERI_AO_basis(:,:,:,:)
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double precision,allocatable :: ERI_MO_basis(:,:,:,:)
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double precision,allocatable :: F12(:,:,:,:),Yuk(:,:,:,:),FC(:,:,:,:,:,:)
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double precision :: start_QuAcK ,end_QuAcK ,t_QuAcK
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@ -161,14 +168,16 @@ program QuAcK
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call read_geometry(nNuc,ZNuc,rNuc,ENuc)
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allocate(CenterShell(maxShell,ncart),TotAngMomShell(maxShell),KShell(maxShell), &
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DShell(maxShell,maxK),ExpShell(maxShell,maxK))
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allocate(CenterShell(maxShell,ncart),TotAngMomShell(maxShell),KShell(maxShell),DShell(maxShell,maxK), &
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ExpShell(maxShell,maxK),max_ang_mom(nNuc),min_exponent(nNuc,maxL+1),max_exponent(nNuc))
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!------------------------------------------------------------------------
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! Read basis set information
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!------------------------------------------------------------------------
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call read_basis(nNuc,rNuc,nBas,nO,nV,nShell,TotAngMomShell,CenterShell,KShell,DShell,ExpShell)
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call read_basis(nNuc,rNuc,nBas,nO,nV,nShell,TotAngMomShell,CenterShell,KShell,DShell,ExpShell, &
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max_ang_mom,min_exponent,max_exponent)
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nS(:) = (nO(:) - nC(:))*(nV(:) - nR(:))
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!------------------------------------------------------------------------
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@ -671,9 +680,9 @@ program QuAcK
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call cpu_time(start_G0T0)
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call soG0T0(eta,nBas,nC(1),nO(1),nV(1),nR(1),ENuc,ERHF,ERI_MO_basis,eHF)
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! call G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA, &
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! singlet_manifold,triplet_manifold,linGW,eta, &
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! nBas,nC(1),nO(1),nV(1),nR(1),nS(1),ENuc,ERHF,ERI_MO_basis,eHF)
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call G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA, &
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singlet_manifold,triplet_manifold,linGW,eta, &
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nBas,nC(1),nO(1),nV(1),nR(1),nS(1),ENuc,ERHF,ERI_MO_basis,eHF)
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call cpu_time(end_G0T0)
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@ -43,25 +43,17 @@ subroutine excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,r
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cd = 0
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do c=nO+1,nBas-nR
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do d=c,nBas-nR
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do d=c,nBas-nR
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cd = cd + 1
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rho1(p,i,ab) = rho1(p,i,ab) &
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+ ERI(p,i,c,d)*X1(cd,ab)
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! + (ERI(p,i,c,d) + ERI(p,i,d,c))*X1(cd,ab) &
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! /sqrt((1d0 + Kronecker_delta(p,i))*(1d0 + Kronecker_delta(c,d)))
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rho1(p,i,ab) = rho1(p,i,ab) + ERI(p,i,c,d)*X1(cd,ab)
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end do
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end do
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kl = 0
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do k=nC+1,nO
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do l=k,nO
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do l=k,nO
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kl = kl + 1
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rho1(p,i,ab) = rho1(p,i,ab) &
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+ ERI(p,i,k,l)*Y1(kl,ab)
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! + (ERI(p,i,k,l) + ERI(p,i,l,k))*Y1(kl,ab) &
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! /sqrt((1d0 + Kronecker_delta(p,i))*(1d0 + Kronecker_delta(k,l)))
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rho1(p,i,ab) = rho1(p,i,ab) + ERI(p,i,k,l)*Y1(kl,ab)
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end do
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end do
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@ -73,30 +65,23 @@ subroutine excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,r
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cd = 0
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do c=nO+1,nBas-nR
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do d=c,nBas-nR
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do d=c,nBas-nR
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cd = cd + 1
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rho2(p,a,ij) = rho2(p,a,ij) &
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+ ERI(p,nO+a,c,d)*X2(cd,ij)
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! + (ERI(p,nO+a,c,d) + ERI(p,nO+a,d,c))*X2(cd,ij) &
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! /sqrt((1d0 + Kronecker_delta(p,nO+a))*(1d0 + Kronecker_delta(c,d)))
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rho2(p,a,ij) = rho2(p,a,ij) + ERI(p,nO+a,c,d)*X2(cd,ij)
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end do
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end do
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kl = 0
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do k=nC+1,nO
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do l=k,nO
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do l=k,nO
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kl = kl + 1
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rho2(p,a,ij) = rho2(p,a,ij) &
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+ ERI(p,nO+a,k,l)*Y2(kl,ij)
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! + (ERI(p,nO+a,k,l) + ERI(p,nO+a,l,k))*Y2(kl,ij) &
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! /sqrt((1d0 + Kronecker_delta(p,nO+a))*(1d0 + Kronecker_delta(k,l)))
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rho2(p,a,ij) = rho2(p,a,ij) + ERI(p,nO+a,k,l)*Y2(kl,ij)
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end do
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end do
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end do
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end do
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end do
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end if
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@ -114,20 +99,17 @@ subroutine excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,r
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cd = 0
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do c=nO+1,nBas-nR
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do d=c+1,nBas-nR
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do d=c+1,nBas-nR
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cd = cd + 1
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rho1(p,i,ab) = rho1(p,i,ab) &
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+ (ERI(p,i,c,d) - ERI(p,i,d,c))*X1(cd,ab)
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rho1(p,i,ab) = rho1(p,i,ab) + (ERI(p,i,c,d) - ERI(p,i,d,c))*X1(cd,ab)
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end do
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end do
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kl = 0
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do k=nC+1,nO
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do l=k+1,nO
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do l=k+1,nO
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kl = kl + 1
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rho1(p,i,ab) = rho1(p,i,ab) &
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+ (ERI(p,i,k,l) - ERI(p,i,l,k))*Y1(kl,ab)
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rho1(p,i,ab) = rho1(p,i,ab) + (ERI(p,i,k,l) - ERI(p,i,l,k))*Y1(kl,ab)
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end do
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end do
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@ -139,25 +121,23 @@ subroutine excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,r
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cd = 0
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do c=nO+1,nBas-nR
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do d=c+1,nBas-nR
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do d=c+1,nBas-nR
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cd = cd + 1
|
||||
rho2(p,a,ij) = rho2(p,a,ij) &
|
||||
+ (ERI(p,nO+a,c,d) - ERI(p,nO+a,d,c))*X2(cd,ij)
|
||||
|
||||
rho2(p,a,ij) = rho2(p,a,ij) + (ERI(p,nO+a,c,d) - ERI(p,nO+a,d,c))*X2(cd,ij)
|
||||
end do
|
||||
end do
|
||||
|
||||
kl = 0
|
||||
do k=nC+1,nO
|
||||
do l=k+1,nO
|
||||
do l=k+1,nO
|
||||
kl = kl + 1
|
||||
rho2(p,a,ij) = rho2(p,a,ij) &
|
||||
+ (ERI(p,nO+a,k,l) - ERI(p,nO+a,l,k))*Y2(kl,ij)
|
||||
rho2(p,a,ij) = rho2(p,a,ij) + (ERI(p,nO+a,k,l) - ERI(p,nO+a,l,k))*Y2(kl,ij)
|
||||
end do
|
||||
end do
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
end do
|
||||
|
||||
end if
|
||||
|
|
@ -175,19 +155,17 @@ subroutine excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,r
|
|||
|
||||
cd = 0
|
||||
do c=nO+1,nBas-nR
|
||||
do d=c+1,nBas-nR
|
||||
do d=c+1,nBas-nR
|
||||
cd = cd + 1
|
||||
rho1(p,i,ab) = rho1(p,i,ab) &
|
||||
+ (ERI(p,i,c,d) - ERI(p,i,d,c))*X1(cd,ab)
|
||||
rho1(p,i,ab) = rho1(p,i,ab) + (ERI(p,i,c,d) - ERI(p,i,d,c))*X1(cd,ab)
|
||||
end do
|
||||
end do
|
||||
|
||||
kl = 0
|
||||
do k=nC+1,nO
|
||||
do l=k+1,nO
|
||||
do l=k+1,nO
|
||||
kl = kl + 1
|
||||
rho1(p,i,ab) = rho1(p,i,ab) &
|
||||
+ (ERI(p,i,k,l) - ERI(p,i,l,k))*Y1(kl,ab)
|
||||
rho1(p,i,ab) = rho1(p,i,ab) + (ERI(p,i,k,l) - ERI(p,i,l,k))*Y1(kl,ab)
|
||||
end do
|
||||
end do
|
||||
|
||||
|
|
@ -201,17 +179,15 @@ subroutine excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,r
|
|||
do c=nO+1,nBas-nR
|
||||
do d=c+1,nBas-nR
|
||||
cd = cd + 1
|
||||
rho2(p,a,ij) = rho2(p,a,ij) &
|
||||
+ (ERI(p,nO+a,c,d) - ERI(p,nO+a,d,c))*X2(cd,ij)
|
||||
rho2(p,a,ij) = rho2(p,a,ij) + (ERI(p,nO+a,c,d) - ERI(p,nO+a,d,c))*X2(cd,ij)
|
||||
end do
|
||||
end do
|
||||
|
||||
kl = 0
|
||||
do k=nC+1,nO
|
||||
do l=k+1,nO
|
||||
do l=k+1,nO
|
||||
kl = kl + 1
|
||||
rho2(p,a,ij) = rho2(p,a,ij) &
|
||||
+ (ERI(p,nO+a,k,l) - ERI(p,nO+a,l,k))*Y2(kl,ij)
|
||||
rho2(p,a,ij) = rho2(p,a,ij) + (ERI(p,nO+a,k,l) - ERI(p,nO+a,l,k))*Y2(kl,ij)
|
||||
end do
|
||||
end do
|
||||
|
||||
|
|
|
|||
|
|
@ -27,7 +27,7 @@ subroutine quadrature_grid(nRad,nAng,nGrid,root,weight)
|
|||
|
||||
allocate(Radius(nRad),RadWeight(nRad),XYZ(3,nAng),XYZWeight(nAng))
|
||||
|
||||
! Findthe radial grid
|
||||
! Find the radial grid
|
||||
|
||||
scale = 1d0
|
||||
call EulMac(Radius,RadWeight,nRad,scale)
|
||||
|
|
|
|||
|
|
@ -45,7 +45,7 @@ subroutine self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,e,
|
|||
do p=nC+1,nBas-nR
|
||||
do i=nC+1,nO
|
||||
do cd=1,nVVs
|
||||
eps = e(p) + e(i) - Omega1s(cd)
|
||||
eps = e(p) + e(i) - Omega1s(cd)
|
||||
SigT(p) = SigT(p) + rho1s(p,i,cd)**2/eps
|
||||
enddo
|
||||
enddo
|
||||
|
|
@ -56,7 +56,7 @@ subroutine self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,e,
|
|||
do p=nC+1,nBas-nR
|
||||
do a=1,nV-nR
|
||||
do kl=1,nOOs
|
||||
eps = e(p) + e(nO+a) - Omega2s(kl)
|
||||
eps = e(p) + e(nO+a) - Omega2s(kl)
|
||||
SigT(p) = SigT(p) + rho2s(p,a,kl)**2/eps
|
||||
enddo
|
||||
enddo
|
||||
|
|
@ -71,8 +71,8 @@ subroutine self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,e,
|
|||
do p=nC+1,nBas-nR
|
||||
do i=nC+1,nO
|
||||
do cd=1,nVVt
|
||||
eps = e(p) + e(i) - Omega1t(cd)
|
||||
! SigT(p) = SigT(p) + rho1t(p,i,cd)*rho1t(p,i,cd)/eps
|
||||
eps = e(p) + e(i) - Omega1t(cd)
|
||||
SigT(p) = SigT(p) + rho1t(p,i,cd)**2/eps
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
|
@ -82,8 +82,8 @@ subroutine self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,e,
|
|||
do p=nC+1,nBas-nR
|
||||
do a=1,nV-nR
|
||||
do kl=1,nOOt
|
||||
eps = e(p) + e(nO+a) - Omega2t(kl)
|
||||
! SigT(p) = SigT(p) + rho2t(p,a,kl)*rho2t(p,a,kl)/eps
|
||||
eps = e(p) + e(nO+a) - Omega2t(kl)
|
||||
SigT(p) = SigT(p) + rho2t(p,a,kl)**2/eps
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
|
|
|||
|
|
@ -79,8 +79,8 @@ subroutine soG0T0(eta,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI,eHF)
|
|||
|
||||
! Compute linear response
|
||||
|
||||
call linear_response_pp(ispin,.true.,.false.,nBas2,nC2,nO2,nV2,nR2,nOO,nVV, &
|
||||
seHF,sERI,Omega1,X1,Y1,Omega2,X2,Y2, &
|
||||
call linear_response_pp(ispin,.true.,.false.,nBas2,nC2,nO2,nV2,nR2,nOO,nVV,seHF(:),sERI(:,:,:,:), &
|
||||
Omega1(:),X1(:,:),Y1(:,:),Omega2(:),X2(:,:),Y2(:,:), &
|
||||
EcRPA)
|
||||
|
||||
call print_excitation('pp-RPA (N+2)',ispin,nVV,Omega1(:))
|
||||
|
|
@ -109,8 +109,8 @@ subroutine soG0T0(eta,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI,eHF)
|
|||
! Solve the quasi-particle equation
|
||||
!----------------------------------------------
|
||||
|
||||
! eG0T0(:) = seHF(:) + SigT(:)
|
||||
eG0T0(:) = seHF(:) + Z(:)*SigT(:)
|
||||
eG0T0(:) = seHF(:) + SigT(:)
|
||||
! eG0T0(:) = seHF(:) + Z(:)*SigT(:)
|
||||
|
||||
!----------------------------------------------
|
||||
! Dump results
|
||||
|
|
|
|||
|
|
@ -17,6 +17,9 @@ program eDFT
|
|||
double precision,allocatable :: CenterShell(:,:)
|
||||
double precision,allocatable :: DShell(:,:)
|
||||
double precision,allocatable :: ExpShell(:,:)
|
||||
integer,allocatable :: max_ang_mom(:)
|
||||
double precision,allocatable :: min_exponent(:,:)
|
||||
double precision,allocatable :: max_exponent(:)
|
||||
|
||||
double precision,allocatable :: S(:,:)
|
||||
double precision,allocatable :: T(:,:)
|
||||
|
|
@ -75,14 +78,15 @@ program eDFT
|
|||
|
||||
call read_geometry(nNuc,ZNuc,rNuc,ENuc)
|
||||
|
||||
allocate(CenterShell(maxShell,ncart),TotAngMomShell(maxShell),KShell(maxShell), &
|
||||
DShell(maxShell,maxK),ExpShell(maxShell,maxK))
|
||||
allocate(CenterShell(maxShell,ncart),TotAngMomShell(maxShell),KShell(maxShell),DShell(maxShell,maxK), &
|
||||
ExpShell(maxShell,maxK),max_ang_mom(nNuc),min_exponent(nNuc,maxL+1),max_exponent(nNuc))
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Read basis set information
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
call read_basis(nNuc,rNuc,nBas,nO,nV,nShell,TotAngMomShell,CenterShell,KShell,DShell,ExpShell)
|
||||
call read_basis(nNuc,rNuc,nBas,nO,nV,nShell,TotAngMomShell,CenterShell,KShell,DShell,ExpShell, &
|
||||
max_ang_mom,min_exponent,max_exponent)
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! DFT options
|
||||
|
|
@ -131,7 +135,7 @@ program eDFT
|
|||
|
||||
! Test numgrid
|
||||
|
||||
! call test_numgrid(nNuc,ZNuc,rNuc,nShell,TotAngMomShell,ExpShell,nRad,nAng,nGrid,root,weight)
|
||||
call test_numgrid(nNuc,ZNuc,rNuc,nShell,TotAngMomShell,ExpShell,max_ang_mom,min_exponent,max_exponent)
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Calculate AO values at grid points
|
||||
|
|
|
|||
|
|
@ -1,4 +1,5 @@
|
|||
subroutine read_basis(nNuc,rNuc,nBas,nO,nV,nShell,TotAngMomShell,CenterShell,KShell,DShell,ExpShell)
|
||||
subroutine read_basis(nNuc,rNuc,nBas,nO,nV,nShell,TotAngMomShell,CenterShell,KShell,DShell,ExpShell, &
|
||||
max_ang_mom,min_exponent,max_exponent)
|
||||
|
||||
! Read basis set information
|
||||
|
||||
|
|
@ -24,6 +25,10 @@ subroutine read_basis(nNuc,rNuc,nBas,nO,nV,nShell,TotAngMomShell,CenterShell,KSh
|
|||
double precision,intent(out) :: DShell(maxShell,maxK),ExpShell(maxShell,maxK)
|
||||
integer,intent(out) :: nV
|
||||
|
||||
integer,intent(out) :: max_ang_mom(nNuc)
|
||||
double precision,intent(out) :: min_exponent(nNuc,maxL+1)
|
||||
double precision,intent(out) :: max_exponent(nNuc)
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Primary basis set information
|
||||
!------------------------------------------------------------------------
|
||||
|
|
@ -37,57 +42,119 @@ subroutine read_basis(nNuc,rNuc,nBas,nO,nV,nShell,TotAngMomShell,CenterShell,KSh
|
|||
write(*,'(A28)') 'Gaussian basis set'
|
||||
write(*,'(A28)') '------------------'
|
||||
|
||||
! Initailization
|
||||
|
||||
nShell = 0
|
||||
max_ang_mom(:) = 0
|
||||
min_exponent(:,:) = huge(0d0)
|
||||
max_exponent(:) = 0d0
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Loop over atoms
|
||||
!------------------------------------------------------------------------
|
||||
do i=1,nNuc
|
||||
|
||||
read(2,*) iNuc,nShAt
|
||||
write(*,'(A28,1X,I16)') 'Atom n. ',iNuc
|
||||
write(*,'(A28,1X,I16)') 'number of shells ',nShAt
|
||||
write(*,'(A28)') '------------------'
|
||||
|
||||
! Basis function centers
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Loop over shells
|
||||
!------------------------------------------------------------------------
|
||||
do j=1,nShAt
|
||||
|
||||
nShell = nShell + 1
|
||||
|
||||
! Basis function centers
|
||||
|
||||
do k=1,ncart
|
||||
CenterShell(nShell,k) = rNuc(iNuc,k)
|
||||
enddo
|
||||
|
||||
! Shell type and contraction degree
|
||||
! Shell type and contraction degree
|
||||
|
||||
read(2,*) shelltype,KShell(nShell)
|
||||
if(shelltype == "S") then
|
||||
|
||||
select case (shelltype)
|
||||
case ("S")
|
||||
|
||||
TotAngMomShell(nShell) = 0
|
||||
write(*,'(A28,1X,I16)') 's-type shell with K = ',KShell(nShell)
|
||||
elseif(shelltype == "P") then
|
||||
|
||||
case ("P")
|
||||
|
||||
TotAngMomShell(nShell) = 1
|
||||
write(*,'(A28,1X,I16)') 'p-type shell with K = ',KShell(nShell)
|
||||
elseif(shelltype == "D") then
|
||||
write(*,'(A28,1X,I16)') 'p-type shell with K = ',KShell(nShell)
|
||||
|
||||
case ("D")
|
||||
|
||||
TotAngMomShell(nShell) = 2
|
||||
write(*,'(A28,1X,I16)') 'd-type shell with K = ',KShell(nShell)
|
||||
elseif(shelltype == "F") then
|
||||
|
||||
case ("F")
|
||||
|
||||
TotAngMomShell(nShell) = 3
|
||||
write(*,'(A28,1X,I16)') 'f-type shell with K = ',KShell(nShell)
|
||||
elseif(shelltype == "G") then
|
||||
|
||||
case ("G")
|
||||
|
||||
TotAngMomShell(nShell) = 4
|
||||
write(*,'(A28,1X,I16)') 'g-type shell with K = ',KShell(nShell)
|
||||
elseif(shelltype == "H") then
|
||||
|
||||
case ("H")
|
||||
|
||||
TotAngMomShell(nShell) = 5
|
||||
write(*,'(A28,1X,I16)') 'h-type shell with K = ',KShell(nShell)
|
||||
elseif(shelltype == "I") then
|
||||
|
||||
case ("I")
|
||||
|
||||
TotAngMomShell(nShell) = 6
|
||||
write(*,'(A28,1X,I16)') 'i-type shell with K = ',KShell(nShell)
|
||||
endif
|
||||
|
||||
case ("J")
|
||||
|
||||
TotAngMomShell(nShell) = 7
|
||||
write(*,'(A28,1X,I16)') 'j-type shell with K = ',KShell(nShell)
|
||||
|
||||
case default
|
||||
|
||||
call print_warning('!!! Angular momentum too high !!!')
|
||||
stop
|
||||
|
||||
end select
|
||||
|
||||
! Read exponents and contraction coefficients
|
||||
|
||||
write(*,'(A28,1X,A16,A16)') '','Exponents','Contraction'
|
||||
do k=1,Kshell(nShell)
|
||||
read(2,*) kk,ExpShell(nShell,k),DShell(nShell,k)
|
||||
write(*,'(A28,1X,F16.10,F16.10)') '',ExpShell(nShell,k),DShell(nShell,k)
|
||||
enddo
|
||||
write(*,'(A28,1X,A16,A16)') '','Exponents','Contraction'
|
||||
do k=1,Kshell(nShell)
|
||||
read(2,*) kk,ExpShell(nShell,k),DShell(nShell,k)
|
||||
write(*,'(A28,1X,F16.10,F16.10)') '',ExpShell(nShell,k),DShell(nShell,k)
|
||||
enddo
|
||||
|
||||
min_exponent(iNuc,TotAngMomShell(nShell)+1) &
|
||||
= min(min_exponent(iNuc,TotAngMomShell(nShell)+1),minval(ExpShell(nShell,1:KShell(nShell))))
|
||||
max_exponent(iNuc) = max(max_exponent(iNuc),maxval(ExpShell(nShell,:)))
|
||||
max_ang_mom(iNuc) = max(max_ang_mom(iNuc),TotAngMomShell(nShell))
|
||||
|
||||
enddo
|
||||
!------------------------------------------------------------------------
|
||||
! End loop over shells
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
write(*,'(A28)') '------------------'
|
||||
|
||||
! print*,'maximum angular momemtum for atom n. ',iNuc,' = '
|
||||
! print*,max_ang_mom(iNuc)
|
||||
! print*,'maximum exponent for atom n. ',iNuc,' = '
|
||||
! print*,max_exponent(iNuc)
|
||||
! print*,'minimum exponent for atom n. ',iNuc,' = '
|
||||
! print*,min_exponent(iNuc,1:max_ang_mom(iNuc)+1)
|
||||
|
||||
enddo
|
||||
!------------------------------------------------------------------------
|
||||
! End loop over atoms
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
! Total number of shells
|
||||
|
||||
|
|
|
|||
Loading…
Reference in New Issue