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rename LR matrices

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This commit is contained in:
Pierre-Francois Loos 2023-07-12 22:37:04 +02:00
parent 75415d2427
commit 76bc19504d
33 changed files with 157 additions and 143 deletions
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6
src/CI/CIS.f90
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@ -45,7 +45,7 @@ subroutine CIS(singlet,triplet,doCIS_D,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF)
if(singlet) then
ispin = 1
call linear_response_A_matrix(ispin,.false.,nBas,nC,nO,nV,nR,nS,lambda,eHF,ERI,A)
call phLR_A(ispin,.false.,nBas,nC,nO,nV,nR,nS,lambda,eHF,ERI,A)
if(dump_matrix) then
print*,'CIS matrix (singlet state)'
@ -73,7 +73,7 @@ subroutine CIS(singlet,triplet,doCIS_D,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF)
if(triplet) then
ispin = 2
call linear_response_A_matrix(ispin,.false.,nBas,nC,nO,nV,nR,nS,lambda,eHF,ERI,A)
call phLR_A(ispin,.false.,nBas,nC,nO,nV,nR,nS,lambda,eHF,ERI,A)
if(dump_matrix) then
print*,'CIS matrix (triplet state)'
@ -98,4 +98,4 @@ subroutine CIS(singlet,triplet,doCIS_D,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF)
endif
end subroutine CIS
end subroutine

2
src/GF/G0F3.f90
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@ -430,4 +430,4 @@
call print_G0F3(nBas,nO,e0,Z,eGF3)
end subroutine G0F3
end subroutine

25
src/GF/SigmaC_GF2.f90
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@ -22,26 +22,29 @@ double precision function SigmaC_GF2(p,w,eta,nBas,nC,nO,nV,nR,nS,eHF,ERI)
SigmaC_GF2 = 0d0
! Occupied part of the correlation self-energy
do i=nC+1,nO
do j=nC+1,nO
do a=nO+1,nBas-nR
eps = w + eHF(a) - eHF(i) - eHF(j)
SigmaC_GF2 = SigmaC_GF2 + (2d0*ERI(p,a,i,j) - ERI(p,a,j,i))*ERI(p,a,i,j)*eps/(eps**2 + eta**2)
do i=nC+1,nO
do j=nC+1,nO
do a=nO+1,nBas-nR
eps = w + eHF(a) - eHF(i) - eHF(j)
SigmaC_GF2 = SigmaC_GF2 + (2d0*ERI(p,a,i,j) - ERI(p,a,j,i))*ERI(p,a,i,j)*eps/(eps**2 + eta**2)
end do
end do
end do
! Virtual part of the correlation self-energy
do i=nC+1,nO
do a=nO+1,nBas-nR
do b=nO+1,nBas-nR
do a=nO+1,nBas-nR
do b=nO+1,nBas-nR
eps = w + eHF(i) - eHF(a) - eHF(b)
SigmaC_GF2 = SigmaC_GF2 + (2d0*ERI(p,i,a,b) - ERI(p,i,b,a))*ERI(p,i,a,b)*eps/(eps**2 + eta**2)
eps = w + eHF(i) - eHF(a) - eHF(b)
SigmaC_GF2 = SigmaC_GF2 + (2d0*ERI(p,i,a,b) - ERI(p,i,b,a))*ERI(p,i,a,b)*eps/(eps**2 + eta**2)
end do
end do
end do
end do
end function SigmaC_GF2
end function

2
src/GF/UG0F2.f90
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@ -128,4 +128,4 @@ subroutine UG0F2(BSE,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip,linearize,eta,
end if
end subroutine UG0F2
end subroutine

33
src/GF/dSigmaC_GF2.f90
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@ -24,26 +24,29 @@ double precision function dSigmaC_GF2(p,w,eta,nBas,nC,nO,nV,nR,nS,eHF,ERI)
dSigmaC_GF2 = 0d0
! Occupied part of the correlation self-energy
do i=nC+1,nO
do j=nC+1,nO
do a=nO+1,nBas-nR
eps = w + eHF(a) - eHF(i) - eHF(j)
dSigmaC_GF2 = dSigmaC_GF2 - (2d0*ERI(p,a,i,j) - ERI(p,a,j,i))*ERI(p,a,i,j)*(eps**2 - eta**2)/(eps**2 + eta**2)**2
end do
end do
end do
! Virtual part of the correlation self-energy
do i=nC+1,nO
do j=nC+1,nO
do a=nO+1,nBas-nR
do b=nO+1,nBas-nR
eps = w + eHF(i) - eHF(a) - eHF(b)
dSigmaC_GF2 = dSigmaC_GF2 - (2d0*ERI(p,i,a,b) - ERI(p,i,b,a))*ERI(p,i,a,b)*(eps**2 - eta**2)/(eps**2 + eta**2)**2
eps = w + eHF(a) - eHF(i) - eHF(j)
dSigmaC_GF2 = dSigmaC_GF2 - (2d0*ERI(p,a,i,j) - ERI(p,a,j,i))*ERI(p,a,i,j)*(eps**2 - eta**2)/(eps**2 + eta**2)**2
end do
end do
end do
end do
end function dSigmaC_GF2
! Virtual part of the correlation self-energy
do i=nC+1,nO
do a=nO+1,nBas-nR
do b=nO+1,nBas-nR
eps = w + eHF(i) - eHF(a) - eHF(b)
dSigmaC_GF2 = dSigmaC_GF2 - (2d0*ERI(p,i,a,b) - ERI(p,i,b,a))*ERI(p,i,a,b)*(eps**2 - eta**2)/(eps**2 + eta**2)**2
end do
end do
end do
end function

2
src/GF/evGF3.f90
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@ -491,4 +491,4 @@
endif
end subroutine evGF3
end subroutine

2
src/GF/evUGF2.f90
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@ -201,4 +201,4 @@ subroutine evUGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,evDyn,spin_conserved,
endif
end subroutine evUGF2
end subroutine

2
src/GF/print_G0F2.f90
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@ -50,4 +50,4 @@ subroutine print_G0F2(nBas,nO,eHF,Sig,eGF2,Z,ENuc,ERHF,Ec)
write(*,*)'-------------------------------------------------------------------------------'
write(*,*)
end subroutine print_G0F2
end subroutine

2
src/GF/print_G0F3.f90
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@ -38,4 +38,4 @@ subroutine print_G0F3(nBas,nO,eHF,Z,eGF3)
write(*,*)'-------------------------------------------------------------'
write(*,*)
end subroutine print_G0F3
end subroutine

4
src/GF/print_UG0F2.f90
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@ -68,6 +68,4 @@ subroutine print_UG0F2(nBas,nO,eHF,ENuc,EUHF,SigC,Z,eGF2,Ec)
-------------------------------------------------'
write(*,*)
end subroutine print_UG0F2
end subroutine

2
src/GF/print_evGF2.f90
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@ -56,4 +56,4 @@ subroutine print_evGF2(nBas,nO,nSCF,Conv,eHF,Sig,Z,eGF2,ENuc,ERHF,Ec)
write(*,*)'-------------------------------------------------------------------------------'
write(*,*)
end subroutine print_evGF2
end subroutine

2
src/GF/print_evGF3.f90
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@ -41,4 +41,4 @@ subroutine print_evGF3(nBas,nO,nSCF,Conv,eHF,Z,eGF3)
write(*,*)'-------------------------------------------------------------'
write(*,*)
end subroutine print_evGF3
end subroutine

2
src/GF/print_evUGF2.f90
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@ -78,4 +78,4 @@ subroutine print_evUGF2(nBas,nO,nSCF,Conv,eHF,ENuc,EUHF,SigC,Z,eGF2,Ec)
-------------------------------------------------'
write(*,*)
end subroutine print_evUGF2
end subroutine

2
src/GF/print_qsGF2.f90
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@ -116,4 +116,4 @@ subroutine print_qsGF2(nBas,nO,nSCF,Conv,thresh,eHF,eGF2,c,P,T,V,J,K,F,SigC,Z, &
endif
end subroutine print_qsGF2
end subroutine

2
src/GF/print_qsUGF2.f90
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@ -175,4 +175,4 @@ subroutine print_qsUGF2(nBas,nO,nSCF,Conv,thresh,eHF,eGF2,cGF2,PGF2,Ov,T,V,J,K,
endif
end subroutine print_qsUGF2
end subroutine

2
src/GF/qsUGF2.f90
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@ -337,4 +337,4 @@ subroutine qsUGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,evDyn,spin_conserved,
end if
end subroutine qsUGF2
end subroutine

2
src/GF/regularized_self_energy_GF2.f90
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@ -87,4 +87,4 @@ subroutine regularized_self_energy_GF2(eta,nBas,nC,nO,nV,nR,nS,eHF,eGF2,ERI,SigC
Z(:) = 1d0/(1d0 - Z(:))
end subroutine regularized_self_energy_GF2
end subroutine

27
src/GT/SigmaC_GT.f90
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@ -34,22 +34,23 @@ double precision function SigmaC_GT(p,w,eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rh
!----------------------------------------------
! Occupied part of the T-matrix self-energy
!----------------------------------------------
do i=nC+1,nO
do cd=1,nVV
eps = w + e(i) - Omega1(cd)
SigmaC_GT = SigmaC_GT + rho1(p,i,cd)**2*eps/(eps**2 + eta**2)
enddo
do cd=1,nVV
eps = w + e(i) - Omega1(cd)
SigmaC_GT = SigmaC_GT + rho1(p,i,cd)**2*eps/(eps**2 + eta**2)
enddo
enddo
write (*,*) SigmaC_GT
!----------------------------------------------
! Virtual part of the T-matrix self-energy
!----------------------------------------------
do a=nO+1,nBas-nR
do kl=1,nOO
eps = w + e(a) - Omega2(kl)
SigmaC_GT = SigmaC_GT + rho2(p,a,kl)**2*eps/(eps**2 + eta**2)
enddo
enddo
write (*,*) SigmaC_GT
end function SigmaC_GT
do a=nO+1,nBas-nR
do kl=1,nOO
eps = w + e(a) - Omega2(kl)
SigmaC_GT = SigmaC_GT + rho2(p,a,kl)**2*eps/(eps**2 + eta**2)
enddo
enddo
end function

34
src/GT/dSigmaC_GT.f90
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@ -35,20 +35,26 @@ double precision function dSigmaC_GT(p,w,eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,r
!----------------------------------------------
! Occupied part of the T-matrix self-energy
!----------------------------------------------
do i=nC+1,nO
do cd=1,nVV
eps = w + e(i) - Omega1(cd)
dSigmaC_GT = dSigmaC_GT - rho1(p,i,cd)**2*(eps**2 - eta**2)/(eps**2 + eta**2)**2
enddo
enddo
!----------------------------------------------
! Virtual part of the T-matrix self-energy
!----------------------------------------------
do a=nO+1,nBas-nR
do kl=1,nOO
eps = w + e(a) - Omega2(kl)
dSigmaC_GT = dSigmaC_GT - rho2(p,a,kl)**2*(eps**2 - eta**2)/(eps**2 + eta**2)**2
enddo
do cd=1,nVV
eps = w + e(i) - Omega1(cd)
dSigmaC_GT = dSigmaC_GT - rho1(p,i,cd)**2*(eps**2 - eta**2)/(eps**2 + eta**2)**2
enddo
enddo
end function dSigmaC_GT
!----------------------------------------------
! Virtual part of the T-matrix self-energy
!
!----------------------------------------------
do a=nO+1,nBas-nR
do kl=1,nOO
eps = w + e(a) - Omega2(kl)
dSigmaC_GT = dSigmaC_GT - rho2(p,a,kl)**2*(eps**2 - eta**2)/(eps**2 + eta**2)**2
enddo
enddo
end function

3
src/GT/soG0T0.f90
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@ -83,8 +83,7 @@ subroutine soG0T0(eta,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI,eHF)
! Compute linear response
call linear_response_pp(ispin,.false.,nBas2,nC2,nO2,nV2,nR2,nOO,nVV,1d0,seHF,sERI, &
Omega1,X1,Y1,Omega2,X2,Y2,EcRPA)
call ppLR(ispin,.false.,nBas2,nC2,nO2,nV2,nR2,nOO,nVV,1d0,seHF,sERI,Omega1,X1,Y1,Omega2,X2,Y2,EcRPA)
call print_excitation('pp-RPA (N+2)',ispin,nVV,Omega1)
call print_excitation('pp-RPA (N-2)',ispin,nOO,Omega2)

10
src/HF/RHF_stability.f90
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@ -38,8 +38,8 @@ subroutine RHF_stability(nBas,nC,nO,nV,nR,nS,eHF,ERI)
ispin = 1
call linear_response_A_matrix(ispin,.false.,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI,A)
call linear_response_B_matrix(ispin,.false.,nBas,nC,nO,nV,nR,nS,1d0,ERI,B)
call phLR_A(ispin,.false.,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI,A)
call phLR_B(ispin,.false.,nBas,nC,nO,nV,nR,nS,1d0,ERI,B)
AB(:,:) = A(:,:) + B(:,:)
@ -111,8 +111,8 @@ subroutine RHF_stability(nBas,nC,nO,nV,nR,nS,eHF,ERI)
ispin = 2
call linear_response_A_matrix(ispin,.false.,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI,A)
call linear_response_B_matrix(ispin,.false.,nBas,nC,nO,nV,nR,nS,1d0,ERI,B)
call phLR_A(ispin,.false.,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI,A)
call phLR_B(ispin,.false.,nBas,nC,nO,nV,nR,nS,1d0,ERI,B)
AB(:,:) = A(:,:) + B(:,:)
@ -144,4 +144,4 @@ subroutine RHF_stability(nBas,nC,nO,nV,nR,nS,eHF,ERI)
write(*,*)'-------------------------------------------------------------'
write(*,*)
end subroutine RHF_stability
end subroutine

6
src/LR/linear_response_BSE.f90
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@ -48,7 +48,7 @@ subroutine linear_response_BSE(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS,lambda
! Build A and B matrices
call linear_response_A_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,A)
call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,A)
if(BSE) A(:,:) = A(:,:) - A_BSE(:,:)
@ -64,7 +64,7 @@ subroutine linear_response_BSE(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS,lambda
else
call linear_response_B_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,ERI,B)
call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,ERI,B)
if(BSE) B(:,:) = B(:,:) - B_BSE(:,:)
@ -104,4 +104,4 @@ subroutine linear_response_BSE(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS,lambda
Ec = 0.5d0*(sum(Omega) - trace_matrix(nS,A))
end subroutine linear_response_BSE
end subroutine

8
src/LR/linear_response_pp_BSE.f90
View File

@ -64,8 +64,8 @@ subroutine linear_response_pp_BSE(ispin,TDA,BSE,nBas,nC,nO,nV,nR,nOO,nVV,lambda,
! Build B, C and D matrices for the pp channel
call linear_response_C_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,lambda,e,ERI,C)
call linear_response_D_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,lambda,e,ERI,D)
call ppLR_C(ispin,nBas,nC,nO,nV,nR,nOO,nVV,lambda,e,ERI,C)
call ppLR_D(ispin,nBas,nC,nO,nV,nR,nOO,nVV,lambda,e,ERI,D)
if(BSE) then
@ -86,7 +86,7 @@ subroutine linear_response_pp_BSE(ispin,TDA,BSE,nBas,nC,nO,nV,nR,nOO,nVV,lambda,
else
call linear_response_B_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,lambda,ERI,B)
call ppLR_B(ispin,nBas,nC,nO,nV,nR,nOO,nVV,lambda,ERI,B)
if(BSE) B(:,:) = B(:,:) - WB(:,:)
! Diagonal blocks
@ -118,4 +118,4 @@ subroutine linear_response_pp_BSE(ispin,TDA,BSE,nBas,nC,nO,nV,nR,nOO,nVV,lambda,
if(abs(EcBSE - EcBSE1) > 1d-6 .or. abs(EcBSE - EcBSE2) > 1d-6) &
print*,'!!! Issue in pp-BSE linear reponse calculation BSE1 != BSE2 !!!'
end subroutine linear_response_pp_BSE
end subroutine

4
src/LR/phLR.f90
View File

@ -48,7 +48,7 @@ subroutine phLR(ispin,dRPA,TDA,eta,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,Ec,Omega,XpY
! Build A and B matrices
call linear_response_A_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,A)
call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,A)
! Tamm-Dancoff approximation
@ -62,7 +62,7 @@ subroutine phLR(ispin,dRPA,TDA,eta,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,Ec,Omega,XpY
else
call linear_response_B_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,ERI,B)
call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,ERI,B)
! Build A + B and A - B matrices

28
src/LR/linear_response_A_matrix.f90 → src/LR/phLR_A.f90
View File

@ -1,6 +1,6 @@
subroutine linear_response_A_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,A_lr)
subroutine phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,Aph)
! Compute linear response
! Compute resonant block of the ph channel
implicit none
include 'parameters.h'
@ -8,7 +8,13 @@ subroutine linear_response_A_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,
! Input variables
logical,intent(in) :: dRPA
integer,intent(in) :: ispin,nBas,nC,nO,nV,nR,nS
integer,intent(in) :: ispin
integer,intent(in) :: nBas
integer,intent(in) :: nC
integer,intent(in) :: nO
integer,intent(in) :: nV
integer,intent(in) :: nR
integer,intent(in) :: nS
double precision,intent(in) :: lambda
double precision,intent(in) :: e(nBas)
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
@ -22,7 +28,7 @@ subroutine linear_response_A_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,
! Output variables
double precision,intent(out) :: A_lr(nS,nS)
double precision,intent(out) :: Aph(nS,nS)
! Direct RPA
@ -42,8 +48,8 @@ subroutine linear_response_A_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,
do b=nO+1,nBas-nR
jb = jb + 1
A_lr(ia,jb) = (e(a) - e(i))*Kronecker_delta(i,j)*Kronecker_delta(a,b) &
+ 2d0*lambda*ERI(i,b,a,j) - (1d0 - delta_dRPA)*lambda*ERI(i,b,j,a)
Aph(ia,jb) = (e(a) - e(i))*Kronecker_delta(i,j)*Kronecker_delta(a,b) &
+ 2d0*lambda*ERI(i,b,a,j) - (1d0 - delta_dRPA)*lambda*ERI(i,b,j,a)
end do
end do
@ -65,8 +71,8 @@ subroutine linear_response_A_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,
do b=nO+1,nBas-nR
jb = jb + 1
A_lr(ia,jb) = (e(a) - e(i))*Kronecker_delta(i,j)*Kronecker_delta(a,b) &
- (1d0 - delta_dRPA)*lambda*ERI(i,b,j,a)
Aph(ia,jb) = (e(a) - e(i))*Kronecker_delta(i,j)*Kronecker_delta(a,b) &
- (1d0 - delta_dRPA)*lambda*ERI(i,b,j,a)
end do
end do
@ -88,8 +94,8 @@ subroutine linear_response_A_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,
do b=nO+1,nBas-nR
jb = jb + 1
A_lr(ia,jb) = (e(a) - e(i))*Kronecker_delta(i,j)*Kronecker_delta(a,b) &
+ lambda*ERI(i,b,a,j) - (1d0 - delta_dRPA)*lambda*ERI(i,b,j,a)
Aph(ia,jb) = (e(a) - e(i))*Kronecker_delta(i,j)*Kronecker_delta(a,b) &
+ lambda*ERI(i,b,a,j) - (1d0 - delta_dRPA)*lambda*ERI(i,b,j,a)
end do
end do
@ -98,4 +104,4 @@ subroutine linear_response_A_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,
end if
end subroutine linear_response_A_matrix
end subroutine

14
src/LR/linear_response_B_matrix.f90 → src/LR/phLR_B.f90
View File

@ -1,6 +1,6 @@
subroutine linear_response_B_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,ERI,B_lr)
subroutine phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,ERI,Bph)
! Compute linear response
! Compute the coupling block of the ph channel
implicit none
include 'parameters.h'
@ -20,7 +20,7 @@ subroutine linear_response_B_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,ERI,B_
! Output variables
double precision,intent(out) :: B_lr(nS,nS)
double precision,intent(out) :: Bph(nS,nS)
! Direct RPA
@ -40,7 +40,7 @@ subroutine linear_response_B_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,ERI,B_
do b=nO+1,nBas-nR
jb = jb + 1
B_lr(ia,jb) = 2d0*lambda*ERI(i,j,a,b) - (1d0 - delta_dRPA)*lambda*ERI(i,j,b,a)
Bph(ia,jb) = 2d0*lambda*ERI(i,j,a,b) - (1d0 - delta_dRPA)*lambda*ERI(i,j,b,a)
end do
end do
@ -62,7 +62,7 @@ subroutine linear_response_B_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,ERI,B_
do b=nO+1,nBas-nR
jb = jb + 1
B_lr(ia,jb) = - (1d0 - delta_dRPA)*lambda*ERI(i,j,b,a)
Bph(ia,jb) = - (1d0 - delta_dRPA)*lambda*ERI(i,j,b,a)
end do
end do
@ -84,7 +84,7 @@ subroutine linear_response_B_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,ERI,B_
do b=nO+1,nBas-nR
jb = jb + 1
B_lr(ia,jb) = lambda*ERI(i,j,a,b) - (1d0 - delta_dRPA)*lambda*ERI(i,j,b,a)
Bph(ia,jb) = lambda*ERI(i,j,a,b) - (1d0 - delta_dRPA)*lambda*ERI(i,j,b,a)
end do
end do
@ -93,4 +93,4 @@ subroutine linear_response_B_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,ERI,B_
end if
end subroutine linear_response_B_matrix
end subroutine

6
src/LR/ppLR.f90
View File

@ -61,8 +61,8 @@ subroutine ppLR(ispin,TDA,nBas,nC,nO,nV,nR,nOO,nVV,lambda,e,ERI,Omega1,X1,Y1,Ome
! Build B, C and D matrices for the pp channel
call linear_response_C_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,lambda,e,ERI,C)
call linear_response_D_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,lambda,e,ERI,D)
call ppLR_C(ispin,nBas,nC,nO,nV,nR,nOO,nVV,lambda,e,ERI,C)
call ppLR_D(ispin,nBas,nC,nO,nV,nR,nOO,nVV,lambda,e,ERI,D)
if(TDA) then
@ -76,7 +76,7 @@ subroutine ppLR(ispin,TDA,nBas,nC,nO,nV,nR,nOO,nVV,lambda,e,ERI,Omega1,X1,Y1,Ome
else
call linear_response_B_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,lambda,ERI,B)
call ppLR_B(ispin,nBas,nC,nO,nV,nR,nOO,nVV,lambda,ERI,B)
! Diagonal blocks

12
src/LR/linear_response_B_pp.f90 → src/LR/ppLR_B.f90
View File

@ -1,4 +1,4 @@
subroutine linear_response_B_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,lambda,ERI,B_pp)
subroutine ppLR_B(ispin,nBas,nC,nO,nV,nR,nOO,nVV,lambda,ERI,Bpp)
! Compute the B matrix of the pp channel
@ -25,7 +25,7 @@ subroutine linear_response_B_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,lambda,ERI,B_pp)
! Output variables
double precision,intent(out) :: B_pp(nVV,nOO)
double precision,intent(out) :: Bpp(nVV,nOO)
! Build B matrix for the singlet manifold
@ -40,7 +40,7 @@ subroutine linear_response_B_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,lambda,ERI,B_pp)
do j=i,nO
ij = ij + 1
B_pp(ab,ij) = lambda*(ERI(a,b,i,j) + ERI(a,b,j,i))/sqrt((1d0 + Kronecker_delta(a,b))*(1d0 + Kronecker_delta(i,j)))
Bpp(ab,ij) = lambda*(ERI(a,b,i,j) + ERI(a,b,j,i))/sqrt((1d0 + Kronecker_delta(a,b))*(1d0 + Kronecker_delta(i,j)))
end do
end do
@ -62,7 +62,7 @@ subroutine linear_response_B_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,lambda,ERI,B_pp)
do j=i+1,nO
ij = ij + 1
B_pp(ab,ij) = lambda*(ERI(a,b,i,j) - ERI(a,b,j,i))
Bpp(ab,ij) = lambda*(ERI(a,b,i,j) - ERI(a,b,j,i))
end do
end do
@ -84,7 +84,7 @@ subroutine linear_response_B_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,lambda,ERI,B_pp)
do j=nC+1,nO
ij = ij + 1
B_pp(ab,ij) = lambda*ERI(a,b,i,j)
Bpp(ab,ij) = lambda*ERI(a,b,i,j)
end do
end do
@ -93,4 +93,4 @@ subroutine linear_response_B_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,lambda,ERI,B_pp)
end if
end subroutine linear_response_B_pp
end subroutine

19
src/LR/linear_response_C_pp.f90 → src/LR/ppLR_C.f90
View File

@ -1,4 +1,4 @@
subroutine linear_response_C_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,lambda,e,ERI,C_pp)
subroutine ppLR_C(ispin,nBas,nC,nO,nV,nR,nVV,lambda,e,ERI,Cpp)
! Compute the C matrix of the pp channel
@ -13,7 +13,6 @@ subroutine linear_response_C_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,lambda,e,ERI,C_pp
integer,intent(in) :: nO
integer,intent(in) :: nV
integer,intent(in) :: nR
integer,intent(in) :: nOO
integer,intent(in) :: nVV
double precision,intent(in) :: lambda
double precision,intent(in) :: e(nBas),ERI(nBas,nBas,nBas,nBas)
@ -27,7 +26,7 @@ subroutine linear_response_C_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,lambda,e,ERI,C_pp
! Output variables
double precision,intent(out) :: C_pp(nVV,nVV)
double precision,intent(out) :: Cpp(nVV,nVV)
! Define the chemical potential
@ -47,8 +46,8 @@ subroutine linear_response_C_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,lambda,e,ERI,C_pp
do d=c,nBas-nR
cd = cd + 1
C_pp(ab,cd) = + (e(a) + e(b) - eF)*Kronecker_delta(a,c)*Kronecker_delta(b,d) &
+ lambda*(ERI(a,b,c,d) + ERI(a,b,d,c))/sqrt((1d0 + Kronecker_delta(a,b))*(1d0 + Kronecker_delta(c,d)))
Cpp(ab,cd) = + (e(a) + e(b) - eF)*Kronecker_delta(a,c)*Kronecker_delta(b,d) &
+ lambda*(ERI(a,b,c,d) + ERI(a,b,d,c))/sqrt((1d0 + Kronecker_delta(a,b))*(1d0 + Kronecker_delta(c,d)))
end do
end do
@ -70,8 +69,8 @@ subroutine linear_response_C_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,lambda,e,ERI,C_pp
do d=c+1,nBas-nR
cd = cd + 1
C_pp(ab,cd) = + (e(a) + e(b) - eF)*Kronecker_delta(a,c)*Kronecker_delta(b,d) &
+ lambda*(ERI(a,b,c,d) - ERI(a,b,d,c))
Cpp(ab,cd) = + (e(a) + e(b) - eF)*Kronecker_delta(a,c)*Kronecker_delta(b,d) &
+ lambda*(ERI(a,b,c,d) - ERI(a,b,d,c))
end do
end do
@ -93,8 +92,8 @@ subroutine linear_response_C_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,lambda,e,ERI,C_pp
do d=nO+1,nBas-nR
cd = cd + 1
C_pp(ab,cd) = + (e(a) + e(b) - eF)*Kronecker_delta(a,c)*Kronecker_delta(b,d) &
+ lambda*ERI(a,b,c,d)
Cpp(ab,cd) = + (e(a) + e(b) - eF)*Kronecker_delta(a,c)*Kronecker_delta(b,d) &
+ lambda*ERI(a,b,c,d)
end do
end do
@ -103,4 +102,4 @@ subroutine linear_response_C_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,lambda,e,ERI,C_pp
end if
end subroutine linear_response_C_pp
end subroutine

12
src/LR/linear_response_C_pp_od.f90 → src/LR/ppLR_C_od.f90
View File

@ -1,4 +1,4 @@
subroutine linear_response_C_pp_od(ispin,nBas,nC,nO,nV,nR,nOO,nVV,lambda,ERI,C_pp)
subroutine ppLR_C_od(ispin,nBas,nC,nO,nV,nR,nOO,nVV,lambda,ERI,Cpp)
! Compute the C matrix of the pp channel (without diagonal term)
@ -20,7 +20,7 @@ subroutine linear_response_C_pp_od(ispin,nBas,nC,nO,nV,nR,nOO,nVV,lambda,ERI,C_p
! Output variables
double precision,intent(out) :: C_pp(nVV,nVV)
double precision,intent(out) :: Cpp(nVV,nVV)
! Build C matrix for the singlet manifold
@ -35,7 +35,7 @@ subroutine linear_response_C_pp_od(ispin,nBas,nC,nO,nV,nR,nOO,nVV,lambda,ERI,C_p
do d=c,nBas-nR
cd = cd + 1
C_pp(ab,cd) = lambda*(ERI(a,b,c,d) + ERI(a,b,d,c))/sqrt((1d0 + Kronecker_delta(a,b))*(1d0 + Kronecker_delta(c,d)))
Cpp(ab,cd) = lambda*(ERI(a,b,c,d) + ERI(a,b,d,c))/sqrt((1d0 + Kronecker_delta(a,b))*(1d0 + Kronecker_delta(c,d)))
end do
end do
@ -57,7 +57,7 @@ subroutine linear_response_C_pp_od(ispin,nBas,nC,nO,nV,nR,nOO,nVV,lambda,ERI,C_p
do d=c+1,nBas-nR
cd = cd + 1
C_pp(ab,cd) = lambda*(ERI(a,b,c,d) - ERI(a,b,d,c))
Cpp(ab,cd) = lambda*(ERI(a,b,c,d) - ERI(a,b,d,c))
end do
end do
@ -79,7 +79,7 @@ subroutine linear_response_C_pp_od(ispin,nBas,nC,nO,nV,nR,nOO,nVV,lambda,ERI,C_p
do d=nO+1,nBas-nR
cd = cd + 1
C_pp(ab,cd) = lambda*ERI(a,b,c,d)
Cpp(ab,cd) = lambda*ERI(a,b,c,d)
end do
end do
@ -88,4 +88,4 @@ subroutine linear_response_C_pp_od(ispin,nBas,nC,nO,nV,nR,nOO,nVV,lambda,ERI,C_p
end if
end subroutine linear_response_C_pp_od
end subroutine

19
src/LR/linear_response_D_pp.f90 → src/LR/ppLR_D.f90
View File

@ -1,4 +1,4 @@
subroutine linear_response_D_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,lambda,e,ERI,D_pp)
subroutine ppLR_D(ispin,nBas,nC,nO,nV,nR,nOO,lambda,e,ERI,Dpp)
! Compute the D matrix of the pp channel
@ -14,7 +14,6 @@ subroutine linear_response_D_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,lambda,e,ERI,D_pp
integer,intent(in) :: nV
integer,intent(in) :: nR
integer,intent(in) :: nOO
integer,intent(in) :: nVV
double precision,intent(in) :: lambda
double precision,intent(in) :: e(nBas),ERI(nBas,nBas,nBas,nBas)
@ -27,7 +26,7 @@ subroutine linear_response_D_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,lambda,e,ERI,D_pp
! Output variables
double precision,intent(out) :: D_pp(nOO,nOO)
double precision,intent(out) :: Dpp(nOO,nOO)
! Define the chemical potential
@ -47,8 +46,8 @@ subroutine linear_response_D_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,lambda,e,ERI,D_pp
do l=k,nO
kl = kl + 1
D_pp(ij,kl) = - (e(i) + e(j) - eF)*Kronecker_delta(i,k)*Kronecker_delta(j,l) &
+ lambda*(ERI(i,j,k,l) + ERI(i,j,l,k))/sqrt((1d0 + Kronecker_delta(i,j))*(1d0 + Kronecker_delta(k,l)))
Dpp(ij,kl) = - (e(i) + e(j) - eF)*Kronecker_delta(i,k)*Kronecker_delta(j,l) &
+ lambda*(ERI(i,j,k,l) + ERI(i,j,l,k))/sqrt((1d0 + Kronecker_delta(i,j))*(1d0 + Kronecker_delta(k,l)))
end do
end do
@ -70,8 +69,8 @@ subroutine linear_response_D_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,lambda,e,ERI,D_pp
do l=k+1,nO
kl = kl + 1
D_pp(ij,kl) = - (e(i) + e(j) - eF)*Kronecker_delta(i,k)*Kronecker_delta(j,l) &
+ lambda*(ERI(i,j,k,l) - ERI(i,j,l,k))
Dpp(ij,kl) = - (e(i) + e(j) - eF)*Kronecker_delta(i,k)*Kronecker_delta(j,l) &
+ lambda*(ERI(i,j,k,l) - ERI(i,j,l,k))
end do
end do
@ -93,8 +92,8 @@ subroutine linear_response_D_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,lambda,e,ERI,D_pp
do l=nC+1,nO
kl = kl + 1
D_pp(ij,kl) = - (e(i) + e(j) - eF)*Kronecker_delta(i,k)*Kronecker_delta(j,l) &
+ lambda*ERI(i,j,k,l)
Dpp(ij,kl) = - (e(i) + e(j) - eF)*Kronecker_delta(i,k)*Kronecker_delta(j,l) &
+ lambda*ERI(i,j,k,l)
end do
end do
@ -103,4 +102,4 @@ subroutine linear_response_D_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,lambda,e,ERI,D_pp
end if
end subroutine linear_response_D_pp
end subroutine

12
src/LR/linear_response_D_pp_od.f90 → src/LR/ppLR_D_od.f90
View File

@ -1,4 +1,4 @@
subroutine linear_response_D_pp_od(ispin,nBas,nC,nO,nV,nR,nOO,nVV,lambda,ERI,D_pp)
subroutine ppLR_D_od(ispin,nBas,nC,nO,nV,nR,nOO,nVV,lambda,ERI,Dpp)
! Compute the D matrix of the pp channel (without the diagonal term)
@ -20,7 +20,7 @@ subroutine linear_response_D_pp_od(ispin,nBas,nC,nO,nV,nR,nOO,nVV,lambda,ERI,D_p
! Output variables
double precision,intent(out) :: D_pp(nOO,nOO)
double precision,intent(out) :: Dpp(nOO,nOO)
! Build the D matrix for the singlet manifold
@ -35,7 +35,7 @@ subroutine linear_response_D_pp_od(ispin,nBas,nC,nO,nV,nR,nOO,nVV,lambda,ERI,D_p
do l=k,nO
kl = kl + 1
D_pp(ij,kl) = lambda*(ERI(i,j,k,l) + ERI(i,j,l,k))/sqrt((1d0 + Kronecker_delta(i,j))*(1d0 + Kronecker_delta(k,l)))
Dpp(ij,kl) = lambda*(ERI(i,j,k,l) + ERI(i,j,l,k))/sqrt((1d0 + Kronecker_delta(i,j))*(1d0 + Kronecker_delta(k,l)))
end do
end do
@ -57,7 +57,7 @@ subroutine linear_response_D_pp_od(ispin,nBas,nC,nO,nV,nR,nOO,nVV,lambda,ERI,D_p
do l=k+1,nO
kl = kl + 1
D_pp(ij,kl) = lambda*(ERI(i,j,k,l) - ERI(i,j,l,k))
Dpp(ij,kl) = lambda*(ERI(i,j,k,l) - ERI(i,j,l,k))
end do
end do
@ -79,7 +79,7 @@ subroutine linear_response_D_pp_od(ispin,nBas,nC,nO,nV,nR,nOO,nVV,lambda,ERI,D_p
do l=nC+1,nO
kl = kl + 1
D_pp(ij,kl) = lambda*ERI(i,j,k,l)
Dpp(ij,kl) = lambda*ERI(i,j,k,l)
end do
end do
@ -88,4 +88,4 @@ subroutine linear_response_D_pp_od(ispin,nBas,nC,nO,nV,nR,nOO,nVV,lambda,ERI,D_p
end if
end subroutine linear_response_D_pp_od
end subroutine

6
src/RPA/ACFDT_pp_correlation_energy.f90
View File

@ -35,9 +35,9 @@ subroutine ACFDT_pp_correlation_energy(ispin,nBas,nC,nO,nV,nR,nS,ERI,nOO,nVV,X1,
! Build pp matrices
call linear_response_B_pp (ispin,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,B)
call linear_response_C_pp_od(ispin,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,C)
call linear_response_D_pp_od(ispin,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,D)
call ppLR_B (ispin,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,B)
call ppLR_C_od(ispin,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,C)
call ppLR_D_od(ispin,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,D)
! Compute Tr(K x P_lambda)