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debug ppRPA

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This commit is contained in:
Pierre-Francois Loos 2019-10-07 22:31:45 +02:00
parent 349b5439dd
commit b3f376a81b
6 changed files with 169 additions and 123 deletions
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2
input/options
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@ -5,7 +5,7 @@
# CC: maxSCF thresh DIIS n_diis
64 0.00001 F 1
# CIS/TDHF/BSE: singlet triplet
T F
T T
# GF: maxSCF thresh DIIS n_diis renormalization
64 0.00001 T 10 3
# GW: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA G0W GW0 linearize eta

62
src/QuAcK/linear_response_B_pp.f90
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@ -1,4 +1,4 @@
subroutine linear_response_B_pp(ispin,dRPA,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,B_pp)
subroutine linear_response_B_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,B_pp)
! Compute the B matrix of the pp channel
@ -8,14 +8,11 @@ subroutine linear_response_B_pp(ispin,dRPA,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,B_pp)
! Input variables
integer,intent(in) :: ispin
logical,intent(in) :: dRPA
integer,intent(in) :: nBas,nC,nO,nV,nR,nOO,nVV
double precision,intent(in) :: e(nBas),ERI(nBas,nBas,nBas,nBas)
! Local variables
double precision :: delta_spin
double precision :: delta_dRPA
double precision,external :: Kronecker_delta
integer :: a,b,i,j,ab,ij
@ -24,33 +21,48 @@ subroutine linear_response_B_pp(ispin,dRPA,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,B_pp)
double precision,intent(out) :: B_pp(nVV,nOO)
! Singlet or triplet manifold?
! Build B matrix for the singlet manifold
delta_spin = 0d0
if(ispin == 1) delta_spin = +1d0
if(ispin == 2) delta_spin = -1d0
if(ispin == 1) then
! Direct RPA
ab = 0
do a=nO+1,nBas-nR
do b=nO+1,a
ab = ab + 1
ij = 0
do i=nC+1,nO
do j=nC+1,i
ij = ij + 1
delta_dRPA = 0d0
if(dRPA) delta_dRPA = 1d0
B_pp(ab,ij) = (ERI(a,b,i,j) + ERI(a,b,j,i))/sqrt((1d0 + Kronecker_delta(a,b))*(1d0 + Kronecker_delta(i,j)))
! Build A matrix
end do
end do
end do
end do
ab = 0
do a=nO+1,nBas-nR
do b=a+1,nBas-nR
ab = ab + 1
ij = 0
do i=nC+1,nO
do j=i+1,nO
ij = ij + 1
end if
B_pp(ab,ij) = (1d0 + delta_spin)*ERI(a,b,i,j) - (1d0 - delta_dRPA)*ERI(a,b,j,i)
! Build the B matrix for the triplet manifold
enddo
enddo
enddo
enddo
if(ispin == 2) then
ab = 0
do a=nO+1,nBas-nR
do b=nO+1,a-1
ab = ab + 1
ij = 0
do i=nC+1,nO
do j=nC+1,i-1
ij = ij + 1
B_pp(ab,ij) = ERI(a,b,i,j) - ERI(a,b,j,i)
end do
end do
end do
end do
end if
end subroutine linear_response_B_pp

75
src/QuAcK/linear_response_C_pp.f90
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@ -1,4 +1,4 @@
subroutine linear_response_C_pp(ispin,dRPA,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,C_pp)
subroutine linear_response_C_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,C_pp)
! Compute the C matrix of the pp channel
@ -8,14 +8,11 @@ subroutine linear_response_C_pp(ispin,dRPA,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,C_pp)
! Input variables
integer,intent(in) :: ispin
logical,intent(in) :: dRPA
integer,intent(in) :: nBas,nC,nO,nV,nR,nOO,nVV
double precision,intent(in) :: e(nBas),ERI(nBas,nBas,nBas,nBas)
! Local variables
double precision :: delta_spin
double precision :: delta_dRPA
double precision :: eF
double precision,external :: Kronecker_delta
@ -25,36 +22,54 @@ subroutine linear_response_C_pp(ispin,dRPA,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,C_pp)
double precision,intent(out) :: C_pp(nVV,nVV)
! Singlet or triplet manifold?
delta_spin = 0d0
if(ispin == 1) delta_spin = +1d0
if(ispin == 2) delta_spin = -1d0
! Direct RPA
delta_dRPA = 0d0
if(dRPA) delta_dRPA = 1d0
! Build C matrix
! Define the chemical potential
eF = e(nO) + e(nO+1)
ab = 0
do a=nO+1,nBas-nR
do b=a+1,nBas-nR
ab = ab + 1
cd = 0
do c=nO+1,nBas-nR
do d=c+1,nBas-nR
cd = cd + 1
! Build C matrix for the singlet manifold
C_pp(ab,cd) = + (e(a) + e(b) - eF)*Kronecker_delta(a,c)*Kronecker_delta(b,d) &
+ (1d0 + delta_spin)*ERI(a,b,c,d) - (1d0 - delta_dRPA)*ERI(a,b,d,c)
if(ispin == 1) then
enddo
enddo
enddo
enddo
ab = 0
do a=nO+1,nBas-nR
do b=nO+1,a
ab = ab + 1
cd = 0
do c=nO+1,nBas-nR
do d=nO+1,c
cd = cd + 1
C_pp(ab,cd) = + (e(a) + e(b) - eF)*Kronecker_delta(a,c)*Kronecker_delta(b,d) &
+ (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
end do
end do
end if
! Build C matrix for the triplet manifold
if(ispin == 2) then
ab = 0
do a=nO+1,nBas-nR
do b=nO+1,a-1
ab = ab + 1
cd = 0
do c=nO+1,nBas-nR
do d=nO+1,c-1
cd = cd + 1
C_pp(ab,cd) = + (e(a) + e(b) - eF)*Kronecker_delta(a,c)*Kronecker_delta(b,d) &
+ ERI(a,b,c,d) - ERI(a,b,d,c)
end do
end do
end do
end do
end if
end subroutine linear_response_C_pp

75
src/QuAcK/linear_response_D_pp.f90
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@ -1,4 +1,4 @@
subroutine linear_response_D_pp(ispin,dRPA,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,D_pp)
subroutine linear_response_D_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,D_pp)
! Compute the D matrix of the pp channel
@ -8,15 +8,12 @@ subroutine linear_response_D_pp(ispin,dRPA,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,D_pp)
! Input variables
integer,intent(in) :: ispin
logical,intent(in) :: dRPA
integer,intent(in) :: nBas,nC,nO,nV,nR,nOO,nVV
double precision,intent(in) :: e(nBas),ERI(nBas,nBas,nBas,nBas)
! Local variables
double precision :: eF
double precision :: delta_spin
double precision :: delta_dRPA
double precision,external :: Kronecker_delta
integer :: i,j,k,l,ij,kl
@ -25,36 +22,54 @@ subroutine linear_response_D_pp(ispin,dRPA,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,D_pp)
double precision,intent(out) :: D_pp(nOO,nOO)
! Singlet or triplet manifold?
delta_spin = 0d0
if(ispin == 1) delta_spin = +1d0
if(ispin == 2) delta_spin = -1d0
! Direct RPA
delta_dRPA = 0d0
if(dRPA) delta_dRPA = 1d0
! Build D matrix
! Define the chemical potential
eF = e(nO) + e(nO+1)
ij = 0
do i=nC+1,nO
do j=i+1,nO
ij = ij + 1
kl = 0
do k=nC+1,nO
do l=k+1,nO
kl = kl + 1
! Build the D matrix for the singlet manifold
D_pp(ij,kl) = - (e(i) + e(j) - eF)*Kronecker_delta(i,k)*Kronecker_delta(j,l) &
+ (1d0 + delta_spin)*ERI(k,l,i,j) - (1d0 - delta_dRPA)*ERI(k,l,j,i)
if(ispin == 1) then
enddo
enddo
enddo
enddo
ij = 0
do i=nC+1,nO
do j=nC+1,i
ij = ij + 1
kl = 0
do k=nC+1,nO
do l=nC+1,k
kl = kl + 1
D_pp(ij,kl) = - (e(i) + e(j) - eF)*Kronecker_delta(i,k)*Kronecker_delta(j,l) &
+ ERI(k,l,i,j) - ERI(k,l,j,i)
end do
end do
end do
end do
end if
! Build the D matrix for the triplet manifold
if(ispin == 2) then
ij = 0
do i=nC+1,nO
do j=nC+1,i-1
ij = ij + 1
kl = 0
do k=nC+1,nO
do l=nC+1,k-1
kl = kl + 1
D_pp(ij,kl) = - (e(i) + e(j) - eF)*Kronecker_delta(i,k)*Kronecker_delta(j,l) &
+ (ERI(k,l,i,j) + ERI(k,l,j,i))/sqrt((1d0 + Kronecker_delta(i,j))*(1d0 + Kronecker_delta(k,l)))
end do
end do
end do
end do
end if
end subroutine linear_response_D_pp

11
src/QuAcK/linear_response_pp.f90
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@ -1,5 +1,4 @@
subroutine linear_response_pp(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI, &
Omega1,X1,Y1,Omega2,X2,Y2,Ec_ppRPA)
subroutine linear_response_pp(ispin,BSE,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,Omega1,X1,Y1,Omega2,X2,Y2,Ec_ppRPA)
! Compute the p-p channel of the linear response: see Scueria et al. JCP 139, 104113 (2013)
@ -8,8 +7,6 @@ subroutine linear_response_pp(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,
! Input variables
logical,intent(in) :: dRPA
logical,intent(in) :: TDA
logical,intent(in) :: BSE
integer,intent(in) :: ispin,nBas,nC,nO,nV,nR
integer,intent(in) :: nOO
@ -43,9 +40,9 @@ subroutine linear_response_pp(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,
! Build B, C and D matrices for the pp channel
call linear_response_B_pp(ispin,dRPA,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,B)
call linear_response_C_pp(ispin,dRPA,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,C)
call linear_response_D_pp(ispin,dRPA,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,D)
call linear_response_B_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,B)
call linear_response_C_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,C)
call linear_response_D_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,D)
!------------------------------------------------------------------------
! Solve the p-p eigenproblem

59
src/QuAcK/ppRPA.f90
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@ -21,8 +21,6 @@ subroutine ppRPA(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,ENuc,ERHF,ER
! Local variables
logical :: dRPA
logical :: TDA
logical :: BSE
integer :: ispin
integer :: nOO
@ -44,45 +42,40 @@ subroutine ppRPA(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,ENuc,ERHF,ER
write(*,*)'****************************************'
write(*,*)
! Useful quantities
nOO = nO*(nO-1)/2
nVV = nV*(nV-1)/2
! Initialization
Ec_ppRPA(:) = 0d0
! Switch on exchange for TDHF
dRPA = .false.
! Switch off Tamm-Dancoff approximation for TDHF
TDA = .false.
! Switch off Bethe-Salpeter equation for TDHF
BSE = .false.
! Memory allocation
allocate(Omega1(nVV,nspin),X1(nVV,nVV,nspin),Y1(nOO,nVV,nspin), &
Omega2(nOO,nspin),X2(nVV,nOO,nspin),Y2(nOO,nOO,nspin))
! Singlet manifold
if(singlet_manifold) then
ispin = 1
call linear_response_pp(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI, &
Omega1(:,ispin),X1(:,:,ispin),Y1(:,:,ispin), &
Omega2(:,ispin),X2(:,:,ispin),Y2(:,:,ispin), &
! Useful quantities
nOO = nO*(nO+1)/2
nVV = nV*(nV+1)/2
! Memory allocation
allocate(Omega1(nVV,nspin),X1(nVV,nVV,nspin),Y1(nOO,nVV,nspin), &
Omega2(nOO,nspin),X2(nVV,nOO,nspin),Y2(nOO,nOO,nspin))
call linear_response_pp(ispin,BSE,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI, &
Omega1(:,ispin),X1(:,:,ispin),Y1(:,:,ispin), &
Omega2(:,ispin),X2(:,:,ispin),Y2(:,:,ispin), &
Ec_ppRPA(ispin))
call print_excitation('pp-RPA (N+2)',ispin,nVV,Omega1(:,ispin))
call print_excitation('pp-RPA (N-2)',ispin,nOO,Omega2(:,ispin))
deallocate(Omega1,X1,Y1,Omega2,X2,Y2)
endif
! Triplet manifold
@ -91,13 +84,27 @@ subroutine ppRPA(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,ENuc,ERHF,ER
ispin = 2
call linear_response_pp(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI, &
Omega1(:,ispin),X1(:,:,ispin),Y1(:,:,ispin), &
Omega2(:,ispin),X2(:,:,ispin),Y2(:,:,ispin), &
! Useful quantities
nOO = nO*(nO-1)/2
nVV = nV*(nV-1)/2
! Memory allocation
allocate(Omega1(nVV,nspin),X1(nVV,nVV,nspin),Y1(nOO,nVV,nspin), &
Omega2(nOO,nspin),X2(nVV,nOO,nspin),Y2(nOO,nOO,nspin))
call linear_response_pp(ispin,BSE,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI, &
Omega1(:,ispin),X1(:,:,ispin),Y1(:,:,ispin), &
Omega2(:,ispin),X2(:,:,ispin),Y2(:,:,ispin), &
Ec_ppRPA(ispin))
call print_excitation('pp-RPA (N+2)',ispin,nVV,Omega1(:,ispin))
call print_excitation('pp-RPA (N-2)',ispin,nOO,Omega2(:,ispin))
deallocate(Omega1,X1,Y1,Omega2,X2,Y2)
endif
write(*,*)