PTEROSOR/QuAcK
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check BSE

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This commit is contained in:
Pierre-Francois Loos 2020-03-13 09:49:08 +01:00
parent 24a6cfab90
commit 150b669953
11 changed files with 120 additions and 100 deletions
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2
examples/molecule.H2
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@ -2,4 +2,4 @@
2 1 1 0 0 2 1 1 0 0
# Znuc x y z # Znuc x y z
H 0. 0. 0. H 0. 0. 0.
H 0. 0. 2.3 H 0. 0. 1.399

92
input/basis
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@ -1,46 +1,58 @@
1 10 1 6
S 3 S 8
1 82.6400000 0.0020060 1 6665.0000000 0.0006920
2 12.4100000 0.0153430 2 1000.0000000 0.0053290
3 2.8240000 0.0755790 3 228.0000000 0.0270770
4 64.7100000 0.1017180
5 21.0600000 0.2747400
6 7.4950000 0.4485640
7 2.7970000 0.2850740
8 0.5215000 0.0152040
S 8
1 6665.0000000 -0.0001460
2 1000.0000000 -0.0011540
3 228.0000000 -0.0057250
4 64.7100000 -0.0233120
5 21.0600000 -0.0639550
6 7.4950000 -0.1499810
7 2.7970000 -0.1272620
8 0.5215000 0.5445290
S 1 S 1
1 0.7977000 1.0000000 1 0.1596000 1.0000000
S 1 P 3
1 0.2581000 1.0000000 1 9.4390000 0.0381090
S 1 2 2.0020000 0.2094800
1 0.0898900 1.0000000 3 0.5456000 0.5085570
P 1 P 1
1 2.2920000 1.0000000 1 0.1517000 1.0000000
P 1
1 0.8380000 1.0000000
P 1
1 0.2920000 1.0000000
D 1 D 1
1 2.0620000 1.0000000 1 0.5500000 1.0000000
D 1 2 6
1 0.6620000 1.0000000 S 8
F 1 1 11720.0000000 0.0007100
1 1.3970000 1.0000000 2 1759.0000000 0.0054700
2 10 3 400.8000000 0.0278370
S 3 4 113.7000000 0.1048000
1 82.6400000 0.0020060 5 37.0300000 0.2830620
2 12.4100000 0.0153430 6 13.2700000 0.4487190
3 2.8240000 0.0755790 7 5.0250000 0.2709520
8 1.0130000 0.0154580
S 8
1 11720.0000000 -0.0001600
2 1759.0000000 -0.0012630
3 400.8000000 -0.0062670
4 113.7000000 -0.0257160
5 37.0300000 -0.0709240
6 13.2700000 -0.1654110
7 5.0250000 -0.1169550
8 1.0130000 0.5573680
S 1 S 1
1 0.7977000 1.0000000 1 0.3023000 1.0000000
S 1 P 3
1 0.2581000 1.0000000 1 17.7000000 0.0430180
S 1 2 3.8540000 0.2289130
1 0.0898900 1.0000000 3 1.0460000 0.5087280
P 1 P 1
1 2.2920000 1.0000000 1 0.2753000 1.0000000
P 1
1 0.8380000 1.0000000
P 1
1 0.2920000 1.0000000
D 1 D 1
1 2.0620000 1.0000000 1 1.1850000 1.0000000
D 1
1 0.6620000 1.0000000
F 1
1 1.3970000 1.0000000

6
input/molecule
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@ -1,5 +1,5 @@
# nAt nEla nElb nCore nRyd # nAt nEla nElb nCore nRyd
2 1 1 0 0 2 7 7 0 0
# Znuc x y z # Znuc x y z
H 0. 0. 0. C 0. 0. 0.
H 0. 0. 2.3 O 0. 0. 2.134

4
input/molecule.xyz
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@ -1,4 +1,4 @@
2 2
H 0.0000000000 0.0000000000 0.0000000000 C 0.0000000000 0.0000000000 0.0000000000
H 0.0000000000 0.0000000000 1.2171076727 O 0.0000000000 0.0000000000 1.1292642494

92
input/weight
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@ -1,46 +1,58 @@
1 10 1 6
S 3 S 8
1 82.6400000 0.0020060 1 6665.0000000 0.0006920
2 12.4100000 0.0153430 2 1000.0000000 0.0053290
3 2.8240000 0.0755790 3 228.0000000 0.0270770
4 64.7100000 0.1017180
5 21.0600000 0.2747400
6 7.4950000 0.4485640
7 2.7970000 0.2850740
8 0.5215000 0.0152040
S 8
1 6665.0000000 -0.0001460
2 1000.0000000 -0.0011540
3 228.0000000 -0.0057250
4 64.7100000 -0.0233120
5 21.0600000 -0.0639550
6 7.4950000 -0.1499810
7 2.7970000 -0.1272620
8 0.5215000 0.5445290
S 1 S 1
1 0.7977000 1.0000000 1 0.1596000 1.0000000
S 1 P 3
1 0.2581000 1.0000000 1 9.4390000 0.0381090
S 1 2 2.0020000 0.2094800
1 0.0898900 1.0000000 3 0.5456000 0.5085570
P 1 P 1
1 2.2920000 1.0000000 1 0.1517000 1.0000000
P 1
1 0.8380000 1.0000000
P 1
1 0.2920000 1.0000000
D 1 D 1
1 2.0620000 1.0000000 1 0.5500000 1.0000000
D 1 2 6
1 0.6620000 1.0000000 S 8
F 1 1 11720.0000000 0.0007100
1 1.3970000 1.0000000 2 1759.0000000 0.0054700
2 10 3 400.8000000 0.0278370
S 3 4 113.7000000 0.1048000
1 82.6400000 0.0020060 5 37.0300000 0.2830620
2 12.4100000 0.0153430 6 13.2700000 0.4487190
3 2.8240000 0.0755790 7 5.0250000 0.2709520
8 1.0130000 0.0154580
S 8
1 11720.0000000 -0.0001600
2 1759.0000000 -0.0012630
3 400.8000000 -0.0062670
4 113.7000000 -0.0257160
5 37.0300000 -0.0709240
6 13.2700000 -0.1654110
7 5.0250000 -0.1169550
8 1.0130000 0.5573680
S 1 S 1
1 0.7977000 1.0000000 1 0.3023000 1.0000000
S 1 P 3
1 0.2581000 1.0000000 1 17.7000000 0.0430180
S 1 2 3.8540000 0.2289130
1 0.0898900 1.0000000 3 1.0460000 0.5087280
P 1 P 1
1 2.2920000 1.0000000 1 0.2753000 1.0000000
P 1
1 0.8380000 1.0000000
P 1
1 0.2920000 1.0000000
D 1 D 1
1 2.0620000 1.0000000 1 1.1850000 1.0000000
D 1
1 0.6620000 1.0000000
F 1
1 1.3970000 1.0000000

1
src/QuAcK/Bethe_Salpeter_A_matrix.f90
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@ -39,7 +39,6 @@ subroutine Bethe_Salpeter_A_matrix(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,Omega,rho,
chi = chi + rho(i,j,kc)*rho(a,b,kc)*Omega(kc)/eps chi = chi + rho(i,j,kc)*rho(a,b,kc)*Omega(kc)/eps
enddo enddo
! A_lr(ia,jb) = A_lr(ia,jb) - lambda*ERI(i,a,j,b) + 4d0*lambda*chi
A_lr(ia,jb) = A_lr(ia,jb) - lambda*ERI(i,a,j,b) + 4d0*lambda*chi A_lr(ia,jb) = A_lr(ia,jb) - lambda*ERI(i,a,j,b) + 4d0*lambda*chi
enddo enddo

1
src/QuAcK/Bethe_Salpeter_B_matrix.f90
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@ -39,7 +39,6 @@ subroutine Bethe_Salpeter_B_matrix(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,Omega,rho,
chi = chi + rho(i,b,kc)*rho(a,j,kc)*Omega(kc)/eps chi = chi + rho(i,b,kc)*rho(a,j,kc)*Omega(kc)/eps
enddo enddo
! B_lr(ia,jb) = B_lr(ia,jb) - lambda*ERI(i,a,b,j) + 4d0*lambda*chi
B_lr(ia,jb) = B_lr(ia,jb) - lambda*ERI(i,a,b,j) + 4d0*lambda*chi B_lr(ia,jb) = B_lr(ia,jb) - lambda*ERI(i,a,b,j) + 4d0*lambda*chi
enddo enddo

4
src/QuAcK/G0W0.f90
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@ -107,9 +107,9 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA,singlet_manif
! Find graphical solution of the QP equation ! Find graphical solution of the QP equation
! call QP_graph(nBas,nC,nO,nV,nR,nS,eta,eHF,Omega,rho,eGWlin,eGW) call QP_graph(nBas,nC,nO,nV,nR,nS,eta,eHF,Omega,rho,eGWlin,eGW)
eGW(:) = eGWlin(:) ! eGW(:) = eGWlin(:)
! Dump results ! Dump results

2
src/QuAcK/linear_response.f90
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@ -95,6 +95,4 @@ subroutine linear_response(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS,lambda,e,E
EcRPA = 0.5d0*(sum(Omega) - trace_matrix(nS,A)) EcRPA = 0.5d0*(sum(Omega) - trace_matrix(nS,A))
! print*,'EcRPA = ',EcRPA
end subroutine linear_response end subroutine linear_response

8
src/QuAcK/linear_response_A_matrix.f90
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@ -47,10 +47,10 @@ subroutine linear_response_A_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,
jb = jb + 1 jb = jb + 1
A_lr(ia,jb) = (e(a) - e(i))*Kronecker_delta(i,j)*Kronecker_delta(a,b) & A_lr(ia,jb) = (e(a) - e(i))*Kronecker_delta(i,j)*Kronecker_delta(a,b) &
! + (1d0 + delta_spin)*lambda*ERI(i,b,a,j) & + (1d0 + delta_spin)*lambda*ERI(i,b,a,j) &
! - (1d0 - delta_dRPA)*lambda*ERI(i,b,j,a) - (1d0 - delta_dRPA)*lambda*ERI(i,b,j,a)
+ (1d0 + delta_spin)*lambda*ERI(i,j,a,b) & ! + (1d0 + delta_spin)*lambda*ERI(i,j,a,b) &
- (1d0 - delta_dRPA)*lambda*ERI(i,a,j,b) ! - (1d0 - delta_dRPA)*lambda*ERI(i,a,j,b)
enddo enddo
enddo enddo

8
src/QuAcK/linear_response_B_matrix.f90
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@ -44,10 +44,10 @@ subroutine linear_response_B_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,ERI,B_
do b=nO+1,nBas-nR do b=nO+1,nBas-nR
jb = jb + 1 jb = jb + 1
! B_lr(ia,jb) = (1d0 + delta_spin)*lambda*ERI(i,j,a,b) & B_lr(ia,jb) = (1d0 + delta_spin)*lambda*ERI(i,j,a,b) &
! - (1d0 - delta_dRPA)*lambda*ERI(i,j,b,a) - (1d0 - delta_dRPA)*lambda*ERI(i,j,b,a)
B_lr(ia,jb) = (1d0 + delta_spin)*lambda*ERI(i,b,a,j) & ! B_lr(ia,jb) = (1d0 + delta_spin)*lambda*ERI(i,b,a,j) &
- (1d0 - delta_dRPA)*lambda*ERI(i,a,b,j) ! - (1d0 - delta_dRPA)*lambda*ERI(i,a,b,j)
enddo enddo
enddo enddo