mirror of https://github.com/pfloos/quack
97 lines
3.3 KiB
Fortran
97 lines
3.3 KiB
Fortran
subroutine ppULR(ispin,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb,nPt,nHaa,nHab,nHbb,nHt,lambda,e,ERI_aaaa, &
|
|
ERI_aabb,ERI_bbbb,Om1,X1,Y1,Om2,X2,Y2,EcRPA)
|
|
|
|
! Compute linear response for unrestricted formalism
|
|
|
|
implicit none
|
|
include 'parameters.h'
|
|
|
|
! Input variables
|
|
|
|
integer,intent(in) :: ispin
|
|
logical,intent(in) :: TDA
|
|
integer,intent(in) :: nBas
|
|
integer,intent(in) :: nC(nspin)
|
|
integer,intent(in) :: nO(nspin)
|
|
integer,intent(in) :: nV(nspin)
|
|
integer,intent(in) :: nR(nspin)
|
|
integer,intent(in) :: nPaa
|
|
integer,intent(in) :: nPab
|
|
integer,intent(in) :: nPbb
|
|
integer,intent(in) :: nPt
|
|
integer,intent(in) :: nHaa
|
|
integer,intent(in) :: nHab
|
|
integer,intent(in) :: nHbb
|
|
integer,intent(in) :: nHt
|
|
double precision,intent(in) :: lambda
|
|
double precision,intent(in) :: e(nBas,nspin)
|
|
double precision,intent(in) :: ERI_aaaa(nBas,nBas,nBas,nBas)
|
|
double precision,intent(in) :: ERI_aabb(nBas,nBas,nBas,nBas)
|
|
double precision,intent(in) :: ERI_bbbb(nBas,nBas,nBas,nBas)
|
|
|
|
! Local variables
|
|
|
|
double precision,external :: trace_matrix
|
|
double precision :: EcRPA1
|
|
double precision :: EcRPA2
|
|
double precision,allocatable :: C(:,:)
|
|
double precision,allocatable :: B(:,:)
|
|
double precision,allocatable :: D(:,:)
|
|
double precision,allocatable :: M(:,:)
|
|
double precision,allocatable :: Z(:,:)
|
|
double precision,allocatable :: Om(:)
|
|
|
|
! Output variables
|
|
|
|
double precision,intent(out) :: Om1(nPt)
|
|
double precision,intent(out) :: X1(nPt,nPt)
|
|
double precision,intent(out) :: Y1(nHt,nPt)
|
|
double precision,intent(out) :: Om2(nHt)
|
|
double precision,intent(out) :: X2(nPt,nHt)
|
|
double precision,intent(out) :: Y2(nHt,nHt)
|
|
double precision,intent(out) :: EcRPA
|
|
|
|
|
|
! Memory allocation
|
|
|
|
|
|
allocate(C(nPt,nPt),B(nPt,nHt),D(nHt,nHt),M(nPt+nHt,nPt+nHt),Z(nPt+nHt,nPt+nHt),&
|
|
Om(nPt+nHt))
|
|
|
|
! Build C, B and D matrices for the pp channel
|
|
|
|
call ppULR_C(ispin,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb,nPt,lambda,e,ERI_aaaa,ERI_aabb,ERI_bbbb,C)
|
|
call ppULR_B(ispin,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb,nPt,nHaa,nHab,nHbb,nHt,lambda,ERI_aaaa,ERI_aabb, &
|
|
ERI_bbbb,B)
|
|
call ppULR_D(ispin,nBas,nC,nO,nV,nR,nHaa,nHab,nHbb,nHt,lambda,e,ERI_aaaa,ERI_aabb,ERI_bbbb,D)
|
|
|
|
! Diagonal blocks
|
|
|
|
M( 1:nPt , 1:nPt) = + C(1:nPt,1:nPt)
|
|
M(nPt+1:nPt+nHt,nPt+1:nPt+nHt) = - D(1:nHt,1:nHt)
|
|
|
|
! Off-diagonal blocks
|
|
|
|
M( 1:nPt ,nPt+1:nHt+nPt) = - B(1:nPt,1:nHt)
|
|
M(nPt+1:nHt+nPt, 1:nPt) = + transpose(B(1:nPt,1:nHt))
|
|
|
|
! Diagonalize the p-h matrix
|
|
|
|
if(nHt+nPt > 0) call diagonalize_general_matrix(nHt+nPt,M,Om,Z)
|
|
|
|
! Split the various quantities in p-p and h-h parts
|
|
|
|
call sort_ppRPA(nHt,nPt,Om(:),Z(:,:),Om1(:),X1(:,:),Y1(:,:),Om2(:),X2(:,:),&
|
|
Y2(:,:))
|
|
|
|
! Compute the RPA correlation energy
|
|
|
|
EcRPA = 0.5d0*( sum(Om1(:)) - sum(Om2(:)) - trace_matrix(nPt,C(:,:)) &
|
|
- trace_matrix(nHt,D(:,:)) )
|
|
EcRPA1 = +sum(Om1(:)) - trace_matrix(nPt,C(:,:))
|
|
EcRPA2 = -sum(Om2(:)) - trace_matrix(nHt,D(:,:))
|
|
if(abs(EcRPA - EcRPA1) > 1d-6 .or. abs(EcRPA - EcRPA2) > 1d-6) &
|
|
print*,'!!! Issue in pp-RPA linear reponse calculation RPA1 != RPA2 !!!'
|
|
|
|
end subroutine
|