mirror of
https://github.com/pfloos/quack
synced 2024-12-22 04:14:26 +01:00
ppBSE@G0W0
This commit is contained in:
parent
715c97a1e3
commit
93564f350d
@ -9,7 +9,7 @@
|
||||
# CIS* CIS(D) CID CISD FCI
|
||||
F F F F F
|
||||
# RPA* RPAx* crRPA ppRPA
|
||||
F F F F
|
||||
F F F T
|
||||
# G0F2* evGF2* qsGF2* G0F3 evGF3
|
||||
F F F F F
|
||||
# G0W0* evGW* qsGW* ufG0W0 ufGW
|
||||
|
||||
@ -1,5 +1,5 @@
|
||||
# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess level_shift stability
|
||||
512 0.0000001 T 5 2 1 F 1.0 F
|
||||
512 0.0000001 T 5 2 1 F 0.0 F
|
||||
# MP:
|
||||
|
||||
# CC: maxSCF thresh DIIS n_diis
|
||||
@ -15,6 +15,6 @@
|
||||
# ACFDT: AC Kx XBS
|
||||
F F T
|
||||
# BSE: BSE dBSE dTDA evDyn
|
||||
T T T F
|
||||
F F T F
|
||||
# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
|
||||
1000000 100000 10 0.3 10000 1234 T
|
||||
|
||||
2
int/ERI.Hu.dat
Normal file
2
int/ERI.Hu.dat
Normal file
@ -0,0 +1,2 @@
|
||||
1 1 1 1 1.
|
||||
2 2 2 2 1.
|
||||
2
int/Kin.Hu.dat
Normal file
2
int/Kin.Hu.dat
Normal file
@ -0,0 +1,2 @@
|
||||
1 2 -1.0
|
||||
2 1 -1.0
|
||||
2
int/Nuc.Hu.dat
Normal file
2
int/Nuc.Hu.dat
Normal file
@ -0,0 +1,2 @@
|
||||
1 1 0.0
|
||||
2 2 0.1
|
||||
2
int/Ov.Hu.dat
Normal file
2
int/Ov.Hu.dat
Normal file
@ -0,0 +1,2 @@
|
||||
1 1 1.0
|
||||
2 2 1.0
|
||||
0
int/x.Hu.dat
Normal file
0
int/x.Hu.dat
Normal file
0
int/y.Hu.dat
Normal file
0
int/y.Hu.dat
Normal file
0
int/z.Hu.dat
Normal file
0
int/z.Hu.dat
Normal file
136
src/GW/Bethe_Salpeter_pp.f90
Normal file
136
src/GW/Bethe_Salpeter_pp.f90
Normal file
@ -0,0 +1,136 @@
|
||||
subroutine Bethe_Salpeter_pp(TDA_W,TDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eW,eGW,EcBSE)
|
||||
|
||||
! Compute the Bethe-Salpeter excitation energies at the pp level
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
logical,intent(in) :: TDA_W
|
||||
logical,intent(in) :: TDA
|
||||
logical,intent(in) :: singlet
|
||||
logical,intent(in) :: triplet
|
||||
|
||||
double precision,intent(in) :: eta
|
||||
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) :: eW(nBas)
|
||||
double precision,intent(in) :: eGW(nBas)
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: ispin
|
||||
integer :: isp_W
|
||||
|
||||
integer :: nOO
|
||||
integer :: nVV
|
||||
|
||||
double precision :: EcRPA
|
||||
double precision,allocatable :: OmRPA(:)
|
||||
double precision,allocatable :: XpY_RPA(:,:)
|
||||
double precision,allocatable :: XmY_RPA(:,:)
|
||||
double precision,allocatable :: rho_RPA(:,:,:)
|
||||
|
||||
double precision,allocatable :: Omega1(:)
|
||||
double precision,allocatable :: X1(:,:)
|
||||
double precision,allocatable :: Y1(:,:)
|
||||
|
||||
double precision,allocatable :: Omega2(:)
|
||||
double precision,allocatable :: X2(:,:)
|
||||
double precision,allocatable :: Y2(:,:)
|
||||
|
||||
double precision,allocatable :: WB(:,:)
|
||||
double precision,allocatable :: WC(:,:)
|
||||
double precision,allocatable :: WD(:,:)
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: EcBSE(nspin)
|
||||
|
||||
!---------------------------------
|
||||
! Compute (singlet) RPA screening
|
||||
!---------------------------------
|
||||
|
||||
isp_W = 1
|
||||
EcRPA = 0d0
|
||||
|
||||
! Memory allocation
|
||||
|
||||
allocate(OmRPA(nS),XpY_RPA(nS,nS),XmY_RPA(nS,nS),rho_RPA(nBas,nBas,nS))
|
||||
|
||||
call linear_response(isp_W,.true.,TDA_W,eta,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI, &
|
||||
EcRPA,OmRPA,XpY_RPA,XmY_RPA)
|
||||
call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA)
|
||||
|
||||
!-------------------
|
||||
! Singlet manifold
|
||||
!-------------------
|
||||
|
||||
if(singlet) then
|
||||
|
||||
ispin = 1
|
||||
EcBSE(ispin) = 0d0
|
||||
|
||||
nOO = nO*(nO+1)/2
|
||||
nVV = nV*(nV+1)/2
|
||||
|
||||
allocate(Omega1(nVV),X1(nVV,nVV),Y1(nOO,nVV), &
|
||||
Omega2(nOO),X2(nVV,nOO),Y2(nOO,nOO), &
|
||||
WB(nVV,nOO),WC(nVV,nVV),WD(nOO,nOO))
|
||||
|
||||
if(.not.TDA) call static_screening_WB_pp(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,ERI,OmRPA,rho_RPA,WB)
|
||||
call static_screening_WC_pp(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,ERI,OmRPA,rho_RPA,WC)
|
||||
call static_screening_WD_pp(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,ERI,OmRPA,rho_RPA,WD)
|
||||
|
||||
! Compute BSE excitation energies
|
||||
|
||||
call linear_response_pp_BSE(ispin,TDA,.true.,nBas,nC,nO,nV,nR,nOO,nVV,1d0,eGW,ERI,WB,WC,WD, &
|
||||
Omega1,X1,Y1,Omega2,X2,Y2,EcBSE(ispin))
|
||||
|
||||
call print_excitation('pp-BSE (N+2)',ispin,nVV,Omega1)
|
||||
call print_excitation('pp-BSE (N-2)',ispin,nOO,Omega2)
|
||||
|
||||
deallocate(Omega1,X1,Y1,Omega2,X2,Y2,WB,WC,WD)
|
||||
|
||||
end if
|
||||
|
||||
!-------------------
|
||||
! Triplet manifold
|
||||
!-------------------
|
||||
|
||||
if(triplet) then
|
||||
|
||||
ispin = 2
|
||||
EcBSE(ispin) = 0d0
|
||||
|
||||
nOO = nO*(nO-1)/2
|
||||
nVV = nV*(nV-1)/2
|
||||
|
||||
allocate(Omega1(nVV),X1(nVV,nVV),Y1(nOO,nVV), &
|
||||
Omega2(nOO),X2(nVV,nOO),Y2(nOO,nOO), &
|
||||
WB(nVV,nOO),WC(nVV,nVV),WD(nOO,nOO))
|
||||
|
||||
if(.not.TDA) call static_screening_WB_pp(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,ERI,OmRPA,rho_RPA,WB)
|
||||
call static_screening_WC_pp(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,ERI,OmRPA,rho_RPA,WC)
|
||||
call static_screening_WD_pp(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,ERI,OmRPA,rho_RPA,WD)
|
||||
|
||||
! Compute BSE excitation energies
|
||||
|
||||
call linear_response_pp_BSE(ispin,TDA,.true.,nBas,nC,nO,nV,nR,nOO,nVV,1d0,eGW,ERI,WB,WC,WD, &
|
||||
Omega1,X1,Y1,Omega2,X2,Y2,EcBSE(ispin))
|
||||
|
||||
call print_excitation('pp-BSE (N+2)',ispin,nVV,Omega1)
|
||||
call print_excitation('pp-BSE (N-2)',ispin,nOO,Omega2)
|
||||
|
||||
deallocate(Omega1,X1,Y1,Omega2,X2,Y2,WB,WC,WD)
|
||||
|
||||
end if
|
||||
|
||||
end subroutine Bethe_Salpeter_pp
|
||||
@ -15,6 +15,7 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA, &
|
||||
logical,intent(in) :: doXBS
|
||||
logical,intent(in) :: COHSEX
|
||||
logical,intent(in) :: BSE
|
||||
logical :: ppBSE = .true.
|
||||
logical,intent(in) :: TDA_W
|
||||
logical,intent(in) :: TDA
|
||||
logical,intent(in) :: dBSE
|
||||
@ -49,6 +50,7 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA, &
|
||||
double precision :: EcRPA
|
||||
double precision :: EcBSE(nspin)
|
||||
double precision :: EcAC(nspin)
|
||||
double precision :: EcppBSE(nspin)
|
||||
double precision :: EcGM
|
||||
double precision,allocatable :: SigX(:)
|
||||
double precision,allocatable :: SigC(:)
|
||||
@ -238,4 +240,19 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA, &
|
||||
|
||||
end if
|
||||
|
||||
if(ppBSE) then
|
||||
|
||||
call Bethe_Salpeter_pp(TDA_W,TDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int,eHF,eG0W0,EcppBSE)
|
||||
|
||||
write(*,*)
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,'(2X,A50,F20.10)') 'Tr@ppBSE@G0W0 correlation energy (singlet) =',EcppBSE(1)
|
||||
write(*,'(2X,A50,F20.10)') 'Tr@ppBSE@G0W0 correlation energy (triplet) =',3d0*EcppBSE(2)
|
||||
write(*,'(2X,A50,F20.10)') 'Tr@ppBSE@G0W0 correlation energy =',EcppBSE(1) + 3d0*EcppBSE(2)
|
||||
write(*,'(2X,A50,F20.10)') 'Tr@ppBSE@G0W0 total energy =',ENuc + ERHF + EcppBSE(1) + 3d0*EcppBSE(2)
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
||||
end subroutine G0W0
|
||||
|
||||
99
src/GW/static_screening_WB_pp.f90
Normal file
99
src/GW/static_screening_WB_pp.f90
Normal file
@ -0,0 +1,99 @@
|
||||
subroutine static_screening_WB_pp(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,ERI,Omega,rho,WB)
|
||||
|
||||
! Compute the VVOO block of the static screening W for the pp-BSE
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
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
|
||||
integer,intent(in) :: nOO
|
||||
integer,intent(in) :: nVV
|
||||
double precision,intent(in) :: eta
|
||||
double precision,intent(in) :: lambda
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: Omega(nS)
|
||||
double precision,intent(in) :: rho(nBas,nBas,nS)
|
||||
|
||||
! Local variables
|
||||
|
||||
double precision :: chi
|
||||
double precision :: eps
|
||||
integer :: a,b,i,j,ab,ij,m
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: WB(nVV,nOO)
|
||||
|
||||
! Initialization
|
||||
|
||||
WB(:,:) = 0d0
|
||||
|
||||
!---------------!
|
||||
! Singlet block !
|
||||
!---------------!
|
||||
|
||||
if(ispin == 1) then
|
||||
|
||||
ab = 0
|
||||
do a=nO+1,nBas-nR
|
||||
do b=a,nBas-nR
|
||||
ab = ab + 1
|
||||
ij = 0
|
||||
do i=nC+1,nO
|
||||
do j=i,nO
|
||||
ij = ij + 1
|
||||
|
||||
chi = 0d0
|
||||
do m=1,nS
|
||||
eps = Omega(m)**2 + eta**2
|
||||
chi = chi + rho(a,j,m)*rho(b,i,m)*Omega(m)/eps
|
||||
enddo
|
||||
|
||||
WB(ab,ij) = WB(ab,ij) - 4d0*lambda*chi
|
||||
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
end if
|
||||
|
||||
!---------------!
|
||||
! Triplet block !
|
||||
!---------------!
|
||||
|
||||
if(ispin == 2) then
|
||||
|
||||
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
|
||||
|
||||
chi = 0d0
|
||||
do m=1,nS
|
||||
eps = Omega(m)**2 + eta**2
|
||||
chi = chi + rho(a,j,m)*rho(b,i,m)*Omega(m)/eps
|
||||
enddo
|
||||
|
||||
WB(ab,ij) = WB(ab,ij) - 4d0*lambda*chi
|
||||
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
end if
|
||||
|
||||
end subroutine static_screening_WB_pp
|
||||
100
src/GW/static_screening_WC_pp.f90
Normal file
100
src/GW/static_screening_WC_pp.f90
Normal file
@ -0,0 +1,100 @@
|
||||
subroutine static_screening_WC_pp(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,ERI,Omega,rho,WC)
|
||||
|
||||
! Compute the VVVV block of the static screening W for the pp-BSE
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
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
|
||||
integer,intent(in) :: nOO
|
||||
integer,intent(in) :: nVV
|
||||
double precision,intent(in) :: eta
|
||||
double precision,intent(in) :: lambda
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: Omega(nS)
|
||||
double precision,intent(in) :: rho(nBas,nBas,nS)
|
||||
|
||||
! Local variables
|
||||
|
||||
double precision :: chi
|
||||
double precision :: eps
|
||||
integer :: a,b,c,d,ab,cd,m
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: WC(nVV,nVV)
|
||||
|
||||
! Initialization
|
||||
|
||||
WC(:,:) = 0d0
|
||||
|
||||
!---------------!
|
||||
! Singlet block !
|
||||
!---------------!
|
||||
|
||||
if(ispin == 1) then
|
||||
|
||||
ab = 0
|
||||
do a=nO+1,nBas-nR
|
||||
do b=a,nBas-nR
|
||||
ab = ab + 1
|
||||
cd = 0
|
||||
do c=nO+1,nBas-nR
|
||||
do d=c,nBas-nR
|
||||
cd = cd + 1
|
||||
|
||||
chi = 0d0
|
||||
do m=1,nS
|
||||
eps = Omega(m)**2 + eta**2
|
||||
chi = chi + rho(a,d,m)*rho(b,c,m)*Omega(m)/eps
|
||||
enddo
|
||||
|
||||
WC(ab,cd) = WC(ab,cd) - 4d0*lambda*chi
|
||||
|
||||
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
end if
|
||||
|
||||
!---------------!
|
||||
! Triplet block !
|
||||
!---------------!
|
||||
|
||||
if(ispin == 2) then
|
||||
|
||||
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
|
||||
|
||||
chi = 0d0
|
||||
do m=1,nS
|
||||
eps = Omega(m)**2 + eta**2
|
||||
chi = chi + rho(a,d,m)*rho(b,c,m)*Omega(m)/eps
|
||||
enddo
|
||||
|
||||
WC(ab,cd) = WC(ab,cd) - 4d0*lambda*chi
|
||||
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
end if
|
||||
|
||||
end subroutine static_screening_WC_pp
|
||||
99
src/GW/static_screening_WD_pp.f90
Normal file
99
src/GW/static_screening_WD_pp.f90
Normal file
@ -0,0 +1,99 @@
|
||||
subroutine static_screening_WD_pp(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,ERI,Omega,rho,WD)
|
||||
|
||||
! Compute the OOOO block of the static screening W for the pp-BSE
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
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
|
||||
integer,intent(in) :: nOO
|
||||
integer,intent(in) :: nVV
|
||||
double precision,intent(in) :: eta
|
||||
double precision,intent(in) :: lambda
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: Omega(nS)
|
||||
double precision,intent(in) :: rho(nBas,nBas,nS)
|
||||
|
||||
! Local variables
|
||||
|
||||
double precision :: chi
|
||||
double precision :: eps
|
||||
integer :: i,j,k,l,ij,kl,m
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: WD(nOO,nOO)
|
||||
|
||||
! Initialization
|
||||
|
||||
WD(:,:) = 0d0
|
||||
|
||||
!---------------!
|
||||
! Singlet block !
|
||||
!---------------!
|
||||
|
||||
if(ispin == 1) then
|
||||
|
||||
ij = 0
|
||||
do i=nC+1,nO
|
||||
do j=i,nO
|
||||
ij = ij + 1
|
||||
kl = 0
|
||||
do k=nC+1,nO
|
||||
do l=k,nO
|
||||
kl = kl + 1
|
||||
|
||||
chi = 0d0
|
||||
do m=1,nS
|
||||
eps = Omega(m)**2 + eta**2
|
||||
chi = chi + rho(i,l,m)*rho(j,k,m)*Omega(m)/eps
|
||||
enddo
|
||||
|
||||
WD(ij,kl) = WD(ij,kl) - 4d0*lambda*chi
|
||||
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
end if
|
||||
|
||||
!---------------!
|
||||
! Triplet block !
|
||||
!---------------!
|
||||
|
||||
if(ispin == 2) then
|
||||
|
||||
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
|
||||
|
||||
chi = 0d0
|
||||
do m=1,nS
|
||||
eps = Omega(m)**2 + eta**2
|
||||
chi = chi + rho(i,l,m)*rho(j,k,m)*Omega(m)/eps
|
||||
enddo
|
||||
|
||||
WD(ij,kl) = WD(ij,kl) - 4d0*lambda*chi
|
||||
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
end if
|
||||
|
||||
end subroutine static_screening_WD_pp
|
||||
@ -1,6 +1,6 @@
|
||||
subroutine linear_response_BSE(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,A_BSE,B_BSE,Ec,Omega,XpY,XmY)
|
||||
|
||||
! Compute linear response
|
||||
! Compute linear response with BSE additional terms
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
@ -8,7 +8,13 @@ subroutine linear_response_B_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,lambda,ERI,B_pp)
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: ispin
|
||||
integer,intent(in) :: nBas,nC,nO,nV,nR,nOO,nVV
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nC
|
||||
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) :: ERI(nBas,nBas,nBas,nBas)
|
||||
|
||||
@ -27,11 +33,11 @@ subroutine linear_response_B_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,lambda,ERI,B_pp)
|
||||
|
||||
ab = 0
|
||||
do a=nO+1,nBas-nR
|
||||
do b=a,nBas-nR
|
||||
do b=a,nBas-nR
|
||||
ab = ab + 1
|
||||
ij = 0
|
||||
do i=nC+1,nO
|
||||
do j=i,nO
|
||||
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)))
|
||||
@ -43,28 +49,6 @@ subroutine linear_response_B_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,lambda,ERI,B_pp)
|
||||
|
||||
end if
|
||||
|
||||
! Build the alpha-beta block of the B matrix
|
||||
|
||||
if(ispin == 3) then
|
||||
|
||||
ab = 0
|
||||
do a=nO+1,nBas-nR
|
||||
do b=nO+1,nBas-nR
|
||||
ab = ab + 1
|
||||
ij = 0
|
||||
do i=nC+1,nO
|
||||
do j=nC+1,nO
|
||||
ij = ij + 1
|
||||
|
||||
B_pp(ab,ij) = lambda*ERI(a,b,i,j)
|
||||
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
end if
|
||||
|
||||
! Build the B matrix for the triplet manifold, or alpha-alpha, or in the spin-orbital basis
|
||||
|
||||
if(ispin == 2 .or. ispin == 4) then
|
||||
@ -87,4 +71,26 @@ subroutine linear_response_B_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,lambda,ERI,B_pp)
|
||||
|
||||
end if
|
||||
|
||||
! Build the alpha-beta block of the B matrix
|
||||
|
||||
if(ispin == 3) then
|
||||
|
||||
ab = 0
|
||||
do a=nO+1,nBas-nR
|
||||
do b=nO+1,nBas-nR
|
||||
ab = ab + 1
|
||||
ij = 0
|
||||
do i=nC+1,nO
|
||||
do j=nC+1,nO
|
||||
ij = ij + 1
|
||||
|
||||
B_pp(ab,ij) = lambda*ERI(a,b,i,j)
|
||||
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
end if
|
||||
|
||||
end subroutine linear_response_B_pp
|
||||
|
||||
@ -8,7 +8,13 @@ subroutine linear_response_C_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,lambda,e,ERI,C_pp
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: ispin
|
||||
integer,intent(in) :: nBas,nC,nO,nV,nR,nOO,nVV
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nC
|
||||
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)
|
||||
|
||||
|
||||
@ -8,7 +8,13 @@ subroutine linear_response_D_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,lambda,e,ERI,D_pp
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: ispin
|
||||
integer,intent(in) :: nBas,nC,nO,nV,nR,nOO,nVV
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nC
|
||||
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)
|
||||
|
||||
|
||||
@ -63,22 +63,21 @@ subroutine linear_response_pp(ispin,TDA,nBas,nC,nO,nV,nR,nOO,nVV,lambda,e,ERI,Om
|
||||
|
||||
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 matout(nVV,nVV,C)
|
||||
|
||||
if(TDA) then
|
||||
|
||||
X1(:,:) = +C(:,:)
|
||||
Y1(:,:) = 0d0
|
||||
call diagonalize_matrix(nVV,X1,Omega1)
|
||||
if(nVV > 0) call diagonalize_matrix(nVV,X1,Omega1)
|
||||
|
||||
X2(:,:) = 0d0
|
||||
Y2(:,:) = -D(:,:)
|
||||
call diagonalize_matrix(nOO,Y2,Omega2)
|
||||
if(nOO > 0) call diagonalize_matrix(nOO,Y2,Omega2)
|
||||
|
||||
else
|
||||
|
||||
call linear_response_B_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,lambda,ERI,B)
|
||||
!call matout(nVV,nOO,B)
|
||||
!call matout(nOO,nOO,D)
|
||||
|
||||
! Diagonal blocks
|
||||
|
||||
M( 1:nVV , 1:nVV) = + C(1:nVV,1:nVV)
|
||||
@ -88,8 +87,8 @@ subroutine linear_response_pp(ispin,TDA,nBas,nC,nO,nV,nR,nOO,nVV,lambda,e,ERI,Om
|
||||
|
||||
M( 1:nVV ,nVV+1:nOO+nVV) = - B(1:nVV,1:nOO)
|
||||
M(nVV+1:nOO+nVV, 1:nVV) = + transpose(B(1:nVV,1:nOO))
|
||||
!call matout(nOO+nVV,nOO+nVV,M)
|
||||
! Diagonalize the p-h matrix
|
||||
|
||||
! Diagonalize the p-p matrix
|
||||
|
||||
if(nOO+nVV > 0) call diagonalize_general_matrix(nOO+nVV,M,Omega,Z)
|
||||
|
||||
@ -97,16 +96,6 @@ subroutine linear_response_pp(ispin,TDA,nBas,nC,nO,nV,nR,nOO,nVV,lambda,e,ERI,Om
|
||||
|
||||
call sort_ppRPA(nOO,nVV,Omega(:),Z(:,:),Omega1(:),X1(:,:),Y1(:,:),Omega2(:),X2(:,:),Y2(:,:))
|
||||
|
||||
! print*,'Omega1'
|
||||
! call matout(nVV,1,Omega1)
|
||||
! print*,'X1t.X1 - Y1t.Y1'
|
||||
! call matout(nVV,nVV,matmul(transpose(X1),X1) - matmul(transpose(Y1),Y1))
|
||||
|
||||
! print*,'Omega2'
|
||||
! call matout(nOO,1,Omega2)
|
||||
! print*,'Y2t.Y2 - X2t.X2'
|
||||
! call matout(nOO,nOO,matmul(transpose(Y2),Y2) - matmul(transpose(X2),X2))
|
||||
|
||||
end if
|
||||
|
||||
! Compute the RPA correlation energy
|
||||
@ -114,6 +103,7 @@ subroutine linear_response_pp(ispin,TDA,nBas,nC,nO,nV,nR,nOO,nVV,lambda,e,ERI,Om
|
||||
EcRPA = 0.5d0*( sum(Omega1(:)) - sum(Omega2(:)) - trace_matrix(nVV,C(:,:)) - trace_matrix(nOO,D(:,:)) )
|
||||
EcRPA1 = +sum(Omega1(:)) - trace_matrix(nVV,C(:,:))
|
||||
EcRPA2 = -sum(Omega2(:)) - trace_matrix(nOO,D(:,:))
|
||||
|
||||
if(abs(EcRPA - EcRPA1) > 1d-6 .or. abs(EcRPA - EcRPA2) > 1d-6) &
|
||||
print*,'!!! Issue in pp-RPA linear reponse calculation RPA1 != RPA2 !!!'
|
||||
|
||||
|
||||
121
src/LR/linear_response_pp_BSE.f90
Normal file
121
src/LR/linear_response_pp_BSE.f90
Normal file
@ -0,0 +1,121 @@
|
||||
subroutine linear_response_pp_BSE(ispin,TDA,BSE,nBas,nC,nO,nV,nR,nOO,nVV,lambda,e,ERI,WB,WC,WD,Omega1,X1,Y1,Omega2,X2,Y2,EcBSE)
|
||||
|
||||
! Compute the p-p channel of BSE
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: ispin
|
||||
logical,intent(in) :: TDA
|
||||
logical,intent(in) :: BSE
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nC
|
||||
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)
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: WB(nVV,nOO)
|
||||
double precision,intent(in) :: WC(nVV,nVV)
|
||||
double precision,intent(in) :: WD(nOO,nOO)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: ab,cd,ij,kl
|
||||
integer :: p,q,r,s
|
||||
double precision :: trace_matrix
|
||||
double precision :: EcBSE1
|
||||
double precision :: EcBSE2
|
||||
double precision,allocatable :: B(:,:)
|
||||
double precision,allocatable :: C(:,:)
|
||||
double precision,allocatable :: D(:,:)
|
||||
double precision,allocatable :: M(:,:)
|
||||
double precision,allocatable :: Z(:,:)
|
||||
double precision,allocatable :: Omega(:)
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: Omega1(nVV)
|
||||
double precision,intent(out) :: X1(nVV,nVV)
|
||||
double precision,intent(out) :: Y1(nOO,nVV)
|
||||
double precision,intent(out) :: Omega2(nOO)
|
||||
double precision,intent(out) :: X2(nVV,nOO)
|
||||
double precision,intent(out) :: Y2(nOO,nOO)
|
||||
double precision,intent(out) :: EcBSE
|
||||
|
||||
! Memory allocation
|
||||
|
||||
allocate(B(nVV,nOO),C(nVV,nVV),D(nOO,nOO),M(nOO+nVV,nOO+nVV),Z(nOO+nVV,nOO+nVV),Omega(nOO+nVV))
|
||||
|
||||
!-------------------------------------------------!
|
||||
! Solve the p-p eigenproblem !
|
||||
!-------------------------------------------------!
|
||||
! !
|
||||
! | C B | | X1 X2 | | w1 0 | | X1 X2 | !
|
||||
! | | | | = | | | | !
|
||||
! | -Bt -D | | Y1 Y2 | | 0 w2 | | Y1 Y2 | !
|
||||
! !
|
||||
!-------------------------------------------------!
|
||||
|
||||
! 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)
|
||||
|
||||
if(BSE) then
|
||||
|
||||
C(:,:) = C(:,:) - WC(:,:)
|
||||
D(:,:) = D(:,:) - WD(:,:)
|
||||
|
||||
end if
|
||||
|
||||
if(TDA) then
|
||||
|
||||
X1(:,:) = +C(:,:)
|
||||
Y1(:,:) = 0d0
|
||||
if(nVV > 0) call diagonalize_matrix(nVV,X1,Omega1)
|
||||
|
||||
X2(:,:) = 0d0
|
||||
Y2(:,:) = -D(:,:)
|
||||
if(nOO > 0) call diagonalize_matrix(nOO,Y2,Omega2)
|
||||
|
||||
else
|
||||
|
||||
call linear_response_B_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,lambda,ERI,B)
|
||||
if(BSE) B(:,:) = B(:,:) - WB(:,:)
|
||||
|
||||
! Diagonal blocks
|
||||
|
||||
M( 1:nVV , 1:nVV) = + C(1:nVV,1:nVV)
|
||||
M(nVV+1:nVV+nOO,nVV+1:nVV+nOO) = - D(1:nOO,1:nOO)
|
||||
|
||||
! Off-diagonal blocks
|
||||
|
||||
M( 1:nVV ,nVV+1:nOO+nVV) = - B(1:nVV,1:nOO)
|
||||
M(nVV+1:nOO+nVV, 1:nVV) = + transpose(B(1:nVV,1:nOO))
|
||||
|
||||
! Diagonalize the p-p matrix
|
||||
|
||||
if(nOO+nVV > 0) call diagonalize_general_matrix(nOO+nVV,M,Omega,Z)
|
||||
|
||||
! Split the various quantities in p-p and h-h parts
|
||||
|
||||
call sort_ppRPA(nOO,nVV,Omega,Z,Omega1,X1,Y1,Omega2,X2,Y2)
|
||||
|
||||
end if
|
||||
|
||||
! Compute the BSE correlation energy
|
||||
|
||||
EcBSE = 0.5d0*( sum(Omega1(:)) - sum(Omega2(:)) - trace_matrix(nVV,C(:,:)) - trace_matrix(nOO,D(:,:)) )
|
||||
EcBSE1 = +sum(Omega1(:)) - trace_matrix(nVV,C(:,:))
|
||||
EcBSE2 = -sum(Omega2(:)) - trace_matrix(nOO,D(:,:))
|
||||
|
||||
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
|
||||
Loading…
Reference in New Issue
Block a user