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T matrix *might* be working

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This commit is contained in:
Pierre-Francois Loos 2019-10-17 22:07:41 +02:00
parent 6e3abd8927
commit 6ca20e2ea3
11 changed files with 98 additions and 51 deletions
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6
examples/molecule.F2
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@ -1,5 +1,5 @@
# nAt nEl nCore nRyd
2 18 4 0
2 9 9 0 0
# Znuc x y z
9. 0. 0. 0.000
9. 0. 0. 2.668
F 0. 0. 0.000
F 0. 0. 2.668

43
input/basis
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@ -1,16 +1,37 @@
1 6
S 4 1.00
234.0000000 0.0025870
35.1600000 0.0195330
7.9890000 0.0909980
2.2120000 0.2720500
1 10
S 8 1.00
24350.0000000 0.0005020
3650.0000000 0.0038810
829.6000000 0.0199970
234.0000000 0.0784180
75.6100000 0.2296760
26.7300000 0.4327220
9.9270000 0.3506420
1.1020000 -0.0076450
S 8 1.00
24350.0000000 -0.0001180
3650.0000000 -0.0009150
829.6000000 -0.0047370
234.0000000 -0.0192330
75.6100000 -0.0603690
26.7300000 -0.1425080
9.9270000 -0.1777100
1.1020000 0.6058360
S 1 1.00
0.6669000 1.0000000
2.8360000 1.0000000
S 1 1.00
0.2089000 1.0000000
0.3782000 1.0000000
P 3 1.00
54.7000000 0.0171510
12.4300000 0.1076560
3.6790000 0.3216810
P 1 1.00
3.0440000 1.0000000
1.1430000 1.0000000
P 1 1.00
0.7580000 1.0000000
0.3300000 1.0000000
D 1 1.00
1.9650000 1.0000000
4.0140000 1.0000000
D 1 1.00
1.0960000 1.0000000
F 1 1.00
2.5440000 1.0000000

2
input/methods
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@ -7,7 +7,7 @@
# CIS TDHF ppRPA ADC
F F F F
# GF2 GF3
F F
T F
# G0W0 evGW qsGW
F F F
# G0T0 evGT qsGT

4
input/molecule
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@ -1,4 +1,4 @@
# nAt nEla nElb nCore nRyd
1 1 1 0 0
1 5 5 0 0
# Znuc x y z
He 0.0 0.0 0.0
Ne 0.0 0.0 0.0

43
input/weight
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@ -1,16 +1,37 @@
1 6
S 4 1.00
234.0000000 0.0025870
35.1600000 0.0195330
7.9890000 0.0909980
2.2120000 0.2720500
1 10
S 8 1.00
24350.0000000 0.0005020
3650.0000000 0.0038810
829.6000000 0.0199970
234.0000000 0.0784180
75.6100000 0.2296760
26.7300000 0.4327220
9.9270000 0.3506420
1.1020000 -0.0076450
S 8 1.00
24350.0000000 -0.0001180
3650.0000000 -0.0009150
829.6000000 -0.0047370
234.0000000 -0.0192330
75.6100000 -0.0603690
26.7300000 -0.1425080
9.9270000 -0.1777100
1.1020000 0.6058360
S 1 1.00
0.6669000 1.0000000
2.8360000 1.0000000
S 1 1.00
0.2089000 1.0000000
0.3782000 1.0000000
P 3 1.00
54.7000000 0.0171510
12.4300000 0.1076560
3.6790000 0.3216810
P 1 1.00
3.0440000 1.0000000
1.1430000 1.0000000
P 1 1.00
0.7580000 1.0000000
0.3300000 1.0000000
D 1 1.00
1.9650000 1.0000000
4.0140000 1.0000000
D 1 1.00
1.0960000 1.0000000
F 1 1.00
2.5440000 1.0000000

23
src/QuAcK/excitation_density_Tmatrix.f90
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@ -19,6 +19,7 @@ subroutine excitation_density_Tmatrix(nBas,nC,nO,nR,nOO,nVV,ERI,X1,Y1,rho1,X2,Y2
integer :: a,b,c,d
integer :: p
integer :: ab,cd,ij,kl
double precision,external :: Kronecker_delta
! Output variables
@ -29,22 +30,25 @@ subroutine excitation_density_Tmatrix(nBas,nC,nO,nR,nOO,nVV,ERI,X1,Y1,rho1,X2,Y2
rho2(:,:,:) = 0d0
do p=nC+1,nBas-nR
do i=nC+1,nO
do ab=1,nVV
cd = 0
do c=nO+1,nBas-nR
do d=c+1,nBas-nR
do d=nO+1,c
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) - 0.5d0*ERI(p,i,d,c))*X1(cd,ab)!/sqrt((1d0 + Kronecker_delta(p,i))*(1d0 + Kronecker_delta(c,d)))
enddo
enddo
kl = 0
do k=nC+1,nO
do l=k+1,nO
do l=nC+1,k
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) - 0.5d0*ERI(p,i,l,k))*Y1(kl,ab)!/sqrt((1d0 + Kronecker_delta(p,i))*(1d0 + Kronecker_delta(k,l)))
enddo
enddo
@ -56,17 +60,19 @@ subroutine excitation_density_Tmatrix(nBas,nC,nO,nR,nOO,nVV,ERI,X1,Y1,rho1,X2,Y2
cd = 0
do c=nO+1,nBas-nR
do d=c+1,nBas-nR
do d=nO+1,c
cd = cd + 1
rho2(p,a,ij) = rho2(p,a,ij) + (ERI(p,a,c,d) - ERI(p,a,d,c))*X2(cd,ij)
rho2(p,a,ij) = rho2(p,a,ij) &
+ (ERI(p,a,c,d) - 0.5d0*ERI(p,a,d,c))*X2(cd,ij)!/sqrt((1d0 + Kronecker_delta(p,a))*(1d0 + Kronecker_delta(c,d)))
enddo
enddo
kl = 0
do k=nC+1,nO
do l=k+1,nO
do l=nC+1,k
kl = kl + 1
rho1(p,a,ij) = rho1(p,a,ij) + (ERI(p,a,k,l) - ERI(p,a,l,k))*Y2(kl,ij)
rho2(p,a,ij) = rho2(p,a,ij) &
+ (ERI(p,a,k,l) - 0.5d0*ERI(p,a,l,k))*Y2(kl,ij)!/sqrt((1d0 + Kronecker_delta(p,a))*(1d0 + Kronecker_delta(k,l)))
enddo
enddo
@ -74,4 +80,5 @@ subroutine excitation_density_Tmatrix(nBas,nC,nO,nR,nOO,nVV,ERI,X1,Y1,rho1,X2,Y2
enddo
enddo
end subroutine excitation_density_Tmatrix

1
src/QuAcK/linear_response_B_pp.f90
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@ -14,7 +14,6 @@ subroutine linear_response_B_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,B_pp)
! Local variables
double precision,external :: Kronecker_delta
integer :: a,b,i,j,ab,ij
! Output variables

1
src/QuAcK/linear_response_pp.f90
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@ -70,7 +70,6 @@ subroutine linear_response_pp(ispin,BSE,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,Omega1,X1
Z(:,:) = M(:,:)
call diagonalize_general_matrix(nOO+nVV,M(:,:),Omega(:),Z(:,:))
! call diagonalize_matrix(nOO+nVV,Z(:,:),Omega(:))
! write(*,*) 'pp-RPA excitation energies'
! call matout(nOO+nVV,1,Omega(:))

8
src/QuAcK/print_G0T0.f90
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@ -1,4 +1,4 @@
subroutine print_G0T0(nBas,nO,e,ENuc,EHF,SigmaC,Z,eGW,EcRPA)
subroutine print_G0T0(nBas,nO,e,ENuc,EHF,SigT,Z,eGW,EcRPA)
! Print one-electron energies and other stuff for G0T0
@ -9,7 +9,7 @@ subroutine print_G0T0(nBas,nO,e,ENuc,EHF,SigmaC,Z,eGW,EcRPA)
double precision,intent(in) :: ENuc
double precision,intent(in) :: EHF
double precision,intent(in) :: EcRPA
double precision,intent(in) :: e(nBas),SigmaC(nBas),Z(nBas),eGW(nBas)
double precision,intent(in) :: e(nBas),SigT(nBas),Z(nBas),eGW(nBas)
integer :: x,HOMO,LUMO
double precision :: Gap
@ -26,12 +26,12 @@ subroutine print_G0T0(nBas,nO,e,ENuc,EHF,SigmaC,Z,eGW,EcRPA)
write(*,*)' One-shot G0T0 calculation (T-matrix self-energy) '
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(1X,A1,1X,A3,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X)') &
'|','#','|','e_HF (eV)','|','Sigma_c (eV)','|','Z','|','e_QP (eV)','|'
'|','#','|','e_HF (eV)','|','Sigma_T (eV)','|','Z','|','e_QP (eV)','|'
write(*,*)'-------------------------------------------------------------------------------'
do x=1,nBas
write(*,'(1X,A1,1X,I3,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X)') &
'|',x,'|',e(x)*HaToeV,'|',SigmaC(x)*HaToeV,'|',Z(x),'|',eGW(x)*HaToeV,'|'
'|',x,'|',e(x)*HaToeV,'|',SigT(x)*HaToeV,'|',Z(x),'|',eGW(x)*HaToeV,'|'
enddo
write(*,*)'-------------------------------------------------------------------------------'

8
src/QuAcK/renormalization_factor_Tmatrix.f90
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@ -34,10 +34,10 @@ subroutine renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,
do i=nC+1,nO
cd = 0
do c=nO+1,nBas-nR
do d=c+1,nBas-nR
do d=nO+1,c
cd = cd + 1
eps = e(p) + e(i) - Omega1(cd)
Z(p) = Z(p) - 2d0*rho1(p,i,cd)**2*eps/(eps**2 + eta**2)
Z(p) = Z(p) - 2d0*rho1(p,i,cd)**2/eps**2
enddo
enddo
enddo
@ -49,10 +49,10 @@ subroutine renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,
do a=nO+1,nBas-nR
kl = 0
do k=nC+1,nO
do l=k+1,nO
do l=nC+1,k
kl = kl + 1
eps = e(p) + e(a) - Omega2(kl)
Z(p) = Z(p) - 2d0*rho2(p,a,kl)**2*(eps/(eps**2 + eta**2))**2
Z(p) = Z(p) - 2d0*rho2(p,a,kl)**2/eps**2
enddo
enddo
enddo

10
src/QuAcK/self_energy_Tmatrix_diag.f90
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@ -32,7 +32,7 @@ subroutine self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,O
! Initialize
SigT = 0d0
SigT(:) = 0d0
! Occupied part of the T-matrix self-energy
@ -40,10 +40,10 @@ subroutine self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,O
do i=nC+1,nO
cd = 0
do c=nO+1,nBas-nR
do d=c+1,nBas-nR
do d=nO+1,c
cd = cd + 1
eps = e(p) + e(i) - Omega1(cd)
SigT(p) = SigT(p) + 2d0*rho1(p,i,cd)**2*eps/(eps**2 + eta**2)
SigT(p) = SigT(p) + 2d0*rho1(p,i,cd)**2/eps
enddo
enddo
enddo
@ -55,10 +55,10 @@ subroutine self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,O
do a=nO+1,nBas-nR
kl = 0
do k=nC+1,nO
do l=k+1,nO
do l=nC+1,k
kl = kl + 1
eps = e(p) + e(a) - Omega2(kl)
SigT(p) = SigT(p) + 2d0*rho2(p,a,kl)**2*eps/(eps**2 + eta**2)
SigT(p) = SigT(p) + 2d0*rho2(p,a,kl)**2/eps
enddo
enddo
enddo