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excitation vectors for ppRPA and ppBSE

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This commit is contained in:
Pierre-Francois Loos 2022-08-17 15:52:13 +02:00
parent 68672a74b9
commit 3acc640eee
7 changed files with 233 additions and 41 deletions
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2
input/options
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@ -5,7 +5,7 @@
# CC: maxSCF thresh DIIS n_diis # CC: maxSCF thresh DIIS n_diis
64 0.00001 T 5 64 0.00001 T 5
# spin: TDA singlet triplet spin_conserved spin_flip # spin: TDA singlet triplet spin_conserved spin_flip
F T T T T T T F T T
# GF: maxSCF thresh DIIS n_diis lin eta renorm reg # GF: maxSCF thresh DIIS n_diis lin eta renorm reg
256 0.00001 T 5 T 0.0 3 F 256 0.00001 T 5 T 0.0 3 F
# GW: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0 reg # GW: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0 reg

4
src/GW/Bethe_Salpeter_pp.f90
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@ -97,6 +97,8 @@ subroutine Bethe_Salpeter_pp(TDA_W,TDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,E
call print_excitation('pp-BSE (N+2)',ispin,nVV,Omega1) call print_excitation('pp-BSE (N+2)',ispin,nVV,Omega1)
call print_excitation('pp-BSE (N-2)',ispin,nOO,Omega2) call print_excitation('pp-BSE (N-2)',ispin,nOO,Omega2)
call print_transition_vectors_pp(.true.,nBas,nC,nO,nV,nR,nOO,nVV,dipole_int,Omega1,X1,Y1,Omega2,X2,Y2)
deallocate(Omega1,X1,Y1,Omega2,X2,Y2,WB,WC,WD) deallocate(Omega1,X1,Y1,Omega2,X2,Y2,WB,WC,WD)
end if end if
@ -129,6 +131,8 @@ subroutine Bethe_Salpeter_pp(TDA_W,TDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,E
call print_excitation('pp-BSE (N+2)',ispin,nVV,Omega1) call print_excitation('pp-BSE (N+2)',ispin,nVV,Omega1)
call print_excitation('pp-BSE (N-2)',ispin,nOO,Omega2) call print_excitation('pp-BSE (N-2)',ispin,nOO,Omega2)
call print_transition_vectors_pp(.false.,nBas,nC,nO,nV,nR,nOO,nVV,dipole_int,Omega1,X1,Y1,Omega2,X2,Y2)
deallocate(Omega1,X1,Y1,Omega2,X2,Y2,WB,WC,WD) deallocate(Omega1,X1,Y1,Omega2,X2,Y2,WB,WC,WD)
end if end if

8
src/GW/static_screening_WC_pp.f90
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@ -44,11 +44,11 @@ subroutine static_screening_WC_pp(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,E
ab = 0 ab = 0
do a=nO+1,nBas-nR do a=nO+1,nBas-nR
do b=a,nBas-nR do b=a,nBas-nR
ab = ab + 1 ab = ab + 1
cd = 0 cd = 0
do c=nO+1,nBas-nR do c=nO+1,nBas-nR
do d=c,nBas-nR do d=c,nBas-nR
cd = cd + 1 cd = cd + 1
chi = 0d0 chi = 0d0
@ -75,11 +75,11 @@ subroutine static_screening_WC_pp(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,E
ab = 0 ab = 0
do a=nO+1,nBas-nR do a=nO+1,nBas-nR
do b=a+1,nBas-nR do b=a+1,nBas-nR
ab = ab + 1 ab = ab + 1
cd = 0 cd = 0
do c=nO+1,nBas-nR do c=nO+1,nBas-nR
do d=c+1,nBas-nR do d=c+1,nBas-nR
cd = cd + 1 cd = cd + 1
chi = 0d0 chi = 0d0

8
src/GW/static_screening_WD_pp.f90
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@ -44,11 +44,11 @@ subroutine static_screening_WD_pp(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,E
ij = 0 ij = 0
do i=nC+1,nO do i=nC+1,nO
do j=i,nO do j=i,nO
ij = ij + 1 ij = ij + 1
kl = 0 kl = 0
do k=nC+1,nO do k=nC+1,nO
do l=k,nO do l=k,nO
kl = kl + 1 kl = kl + 1
chi = 0d0 chi = 0d0
@ -74,11 +74,11 @@ subroutine static_screening_WD_pp(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,E
ij = 0 ij = 0
do i=nC+1,nO do i=nC+1,nO
do j=i+1,nO do j=i+1,nO
ij = ij + 1 ij = ij + 1
kl = 0 kl = 0
do k=nC+1,nO do k=nC+1,nO
do l=k+1,nO do l=k+1,nO
kl = kl + 1 kl = kl + 1
chi = 0d0 chi = 0d0

183
src/LR/print_transition_vectors_pp.f90 Normal file
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@ -0,0 +1,183 @@
subroutine print_transition_vectors_pp(spin_allowed,nBas,nC,nO,nV,nR,nOO,nVV,dipole_int,Omega1,X1,Y1,Omega2,X2,Y2)
! Print transition vectors for p-p linear response calculation
implicit none
include 'parameters.h'
! Input variables
logical,intent(in) :: spin_allowed
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 :: dipole_int(nBas,nBas,ncart)
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)
! Local variables
integer :: a,b,c,d,ab,cd
integer :: i,j,k,l,ij,kl
integer :: maxOO
integer :: maxVV = 10
double precision :: S2
double precision,parameter :: thres_vec = 0.1d0
double precision,allocatable :: osOO(:)
double precision,allocatable :: osVV(:)
! Memory allocation
maxOO = min(nOO,maxOO)
maxVV = min(nVV,maxVV)
allocate(osOO(maxOO),osVV(maxVV))
! Compute oscillator strengths
osOO(:) = 0d0
osVV(:) = 0d0
! if(spin_allowed) call oscillator_strength(nBas,nC,nO,nV,nR,nS,maxS,dipole_int,Omega,XpY,XmY,os)
!-----------------------------------------------!
! Print details about excitations for pp sector !
!-----------------------------------------------!
do ab=1,maxVV
! <S**2> values
if(spin_allowed) then
S2 = 0d0
else
S2 = 2d0
end if
print*,'-------------------------------------------------------------'
write(*,'(A20,I3,A2,F10.6,A3,A6,F6.4,A11,F6.4)') &
' p-p excitation n. ',ab,': ',Omega1(ab)*HaToeV,' eV',' f = ',osVV(ab),' <S**2> = ',S2
print*,'-------------------------------------------------------------'
if(spin_allowed) then
cd = 0
do c=nO+1,nBas-nR
do d=c,nBas-nR
cd = cd + 1
if(abs(X1(cd,ab)) > thres_vec) write(*,'(I3,A4,I3,A3,F10.6)') c,' -- ',d,' = ',X1(cd,ab)/sqrt(2d0)
end do
end do
kl = 0
do k=nC+1,nO
do l=k,nO
kl = kl + 1
if(abs(Y1(kl,ab)) > thres_vec) write(*,'(I3,A4,I3,A3,F10.6)') k,' -- ',l,' = ',Y1(kl,ab)/sqrt(2d0)
end do
end do
else
cd = 0
do c=nO+1,nBas-nR
do d=c+1,nBas-nR
cd = cd + 1
if(abs(X1(cd,ab)) > thres_vec) write(*,'(I3,A4,I3,A3,F10.6)') c,' -- ',d,' = ',X1(cd,ab)/sqrt(2d0)
end do
end do
kl = 0
do k=nC+1,nO
do l=k+1,nO
kl = kl + 1
if(abs(Y1(kl,ab)) > thres_vec) write(*,'(I3,A4,I3,A3,F10.6)') k,' -- ',l,' = ',Y1(kl,ab)/sqrt(2d0)
end do
end do
end if
write(*,*)
end do
! Thomas-Reiche-Kuhn sum rule
write(*,'(A50,F10.6)') 'Thomas-Reiche-Kuhn sum rule for p-p sector = ',sum(osVV(:))
write(*,*)
!-----------------------------------------------!
! Print details about excitations for hh sector !
!-----------------------------------------------!
do ij=1,maxOO
! <S**2> values
if(spin_allowed) then
S2 = 0d0
else
S2 = 2d0
end if
print*,'-------------------------------------------------------------'
write(*,'(A20,I3,A2,F10.6,A3,A6,F6.4,A11,F6.4)') &
' h-h excitation n. ',ij,': ',Omega2(ij)*HaToeV,' eV',' f = ',osOO(ij),' <S**2> = ',S2
print*,'-------------------------------------------------------------'
if(spin_allowed) then
cd = 0
do c=nO+1,nBas-nR
do d=c,nBas-nR
cd = cd + 1
if(abs(X2(cd,ij)) > thres_vec) write(*,'(I3,A4,I3,A3,F10.6)') c,' -- ',d,' = ',X2(cd,ij)/sqrt(2d0)
end do
end do
kl = 0
do k=nC+1,nO
do l=k,nO
kl = kl + 1
if(abs(Y2(kl,ij)) > thres_vec) write(*,'(I3,A4,I3,A3,F10.6)') k,' -- ',l,' = ',Y2(kl,ij)/sqrt(2d0)
end do
end do
else
cd = 0
do c=nO+1,nBas-nR
do d=c+1,nBas-nR
cd = cd + 1
if(abs(X2(cd,ij)) > thres_vec) write(*,'(I3,A4,I3,A3,F10.6)') c,' -- ',d,' = ',X2(cd,ij)/sqrt(2d0)
end do
end do
kl = 0
do k=nC+1,nO
do l=k+1,nO
kl = kl + 1
if(abs(Y2(kl,ij)) > thres_vec) write(*,'(I3,A4,I3,A3,F10.6)') k,' -- ',l,' = ',Y2(kl,ij)/sqrt(2d0)
end do
end do
end if
write(*,*)
end do
! Thomas-Reiche-Kuhn sum rule
write(*,'(A50,F10.6)') 'Thomas-Reiche-Kuhn sum rule for h-h sector = ',sum(osOO(:))
write(*,*)
end subroutine print_transition_vectors_pp

2
src/QuAcK/QuAcK.f90
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@ -845,7 +845,7 @@ program QuAcK
else else
call ppRPA(TDA,doACFDT,singlet,triplet,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI_MO,eHF) call ppRPA(TDA,doACFDT,singlet,triplet,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI_MO,dipole_int_MO,eHF)
end if end if

67
src/RPA/ppRPA.f90
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@ -1,4 +1,4 @@
subroutine ppRPA(TDA,doACFDT,singlet,triplet,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI,e) subroutine ppRPA(TDA,doACFDT,singlet,triplet,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI,dipole_int,e)
! Perform pp-RPA calculation ! Perform pp-RPA calculation
@ -20,19 +20,20 @@ subroutine ppRPA(TDA,doACFDT,singlet,triplet,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI,e)
double precision,intent(in) :: ERHF double precision,intent(in) :: ERHF
double precision,intent(in) :: e(nBas) double precision,intent(in) :: e(nBas)
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
! Local variables ! Local variables
integer :: ispin integer :: ispin
integer :: nS integer :: nS
integer :: nOOs,nOOt integer :: nOO
integer :: nVVs,nVVt integer :: nVV
double precision,allocatable :: Omega1s(:),Omega1t(:) double precision,allocatable :: Omega1(:)
double precision,allocatable :: X1s(:,:),X1t(:,:) double precision,allocatable :: X1(:,:)
double precision,allocatable :: Y1s(:,:),Y1t(:,:) double precision,allocatable :: Y1(:,:)
double precision,allocatable :: Omega2s(:),Omega2t(:) double precision,allocatable :: Omega2(:)
double precision,allocatable :: X2s(:,:),X2t(:,:) double precision,allocatable :: X2(:,:)
double precision,allocatable :: Y2s(:,:),Y2t(:,:) double precision,allocatable :: Y2(:,:)
double precision :: Ec_ppRPA(nspin) double precision :: Ec_ppRPA(nspin)
double precision :: EcAC(nspin) double precision :: EcAC(nspin)
@ -54,31 +55,26 @@ subroutine ppRPA(TDA,doACFDT,singlet,triplet,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI,e)
nS = nO*nV nS = nO*nV
nOOs = nO*(nO+1)/2
nVVs = nV*(nV+1)/2
nOOt = nO*(nO-1)/2
nVVt = nV*(nV-1)/2
! Memory allocation
allocate(Omega1s(nVVs),X1s(nVVs,nVVs),Y1s(nOOs,nVVs), &
Omega2s(nOOs),X2s(nVVs,nOOs),Y2s(nOOs,nOOs))
allocate(Omega1t(nVVt),X1t(nVVt,nVVt),Y1t(nOOt,nVVt), &
Omega2t(nOOt),X2t(nVVt,nOOt),Y2t(nOOt,nOOt))
! Singlet manifold ! Singlet manifold
if(singlet) then if(singlet) then
ispin = 1 ispin = 1
call linear_response_pp(ispin,TDA,nBas,nC,nO,nV,nR,nOOs,nVVs,1d0,e,ERI, & nOO = nO*(nO+1)/2
Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,Ec_ppRPA(ispin)) nVV = nV*(nV+1)/2
call print_excitation('pp-RPA (N+2)',ispin,nVVs,Omega1s) allocate(Omega1(nVV),X1(nVV,nVV),Y1(nOO,nVV),Omega2(nOO),X2(nVV,nOO),Y2(nOO,nOO))
call print_excitation('pp-RPA (N-2)',ispin,nOOs,Omega2s)
call linear_response_pp(ispin,TDA,nBas,nC,nO,nV,nR,nOO,nVV,1d0,e,ERI, &
Omega1,X1,Y1,Omega2,X2,Y2,Ec_ppRPA(ispin))
call print_excitation('pp-RPA (N+2)',ispin,nVV,Omega1)
call print_excitation('pp-RPA (N-2)',ispin,nOO,Omega2)
call print_transition_vectors_pp(.true.,nBas,nC,nO,nV,nR,nOO,nVV,dipole_int,Omega1,X1,Y1,Omega2,X2,Y2)
deallocate(Omega1,X1,Y1,Omega2,X2,Y2)
endif endif
@ -88,11 +84,20 @@ subroutine ppRPA(TDA,doACFDT,singlet,triplet,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI,e)
ispin = 2 ispin = 2
call linear_response_pp(ispin,TDA,nBas,nC,nO,nV,nR,nOOt,nVVt,1d0,e,ERI, & nOO = nO*(nO-1)/2
Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,Ec_ppRPA(ispin)) nVV = nV*(nV-1)/2
call print_excitation('pp-RPA (N+2)',ispin,nVVt,Omega1t) allocate(Omega1(nVV),X1(nVV,nVV),Y1(nOO,nVV),Omega2(nOO),X2(nVV,nOO),Y2(nOO,nOO))
call print_excitation('pp-RPA (N-2)',ispin,nOOt,Omega2t)
call linear_response_pp(ispin,TDA,nBas,nC,nO,nV,nR,nOO,nVV,1d0,e,ERI, &
Omega1,X1,Y1,Omega2,X2,Y2,Ec_ppRPA(ispin))
call print_excitation('pp-RPA (N+2)',ispin,nVV,Omega1)
call print_excitation('pp-RPA (N-2)',ispin,nOO,Omega2)
call print_transition_vectors_pp(.false.,nBas,nC,nO,nV,nR,nOO,nVV,dipole_int,Omega1,X1,Y1,Omega2,X2,Y2)
deallocate(Omega1,X1,Y1,Omega2,X2,Y2)
endif endif