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correct a few bugs in ppBSE

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This commit is contained in:
Pierre-Francois Loos 2022-08-17 16:53:59 +02:00
parent 3acc640eee
commit 13ed518704
9 changed files with 31 additions and 29 deletions
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2
input/options
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@ -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 0.0 F
512 0.0000001 T 5 2 1 F 1.0 F
# MP:
# CC: maxSCF thresh DIIS n_diis

4
mol/formaldehyde.xyz
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@ -1,6 +1,6 @@
4
Formaldehyde,^1A_1,CC3,aug-cc-pVTZ
C 0.00000000 0.00000000 -0.60298508
O 0.00000000 0.00000000 0.60539399
H 0.00000000 0.93467313 -1.18217476
H 0.00000000 -0.93467313 -1.18217476
H 0.00000000 -0.93467313 -1.18217476

2
mol/h2.xyz
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@ -1,4 +1,4 @@
2
H 0. 0. 0.
H 0. 0. 1.0
H 0. 0. 0.7

8
src/GW/Bethe_Salpeter_pp.f90
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@ -94,8 +94,8 @@ subroutine Bethe_Salpeter_pp(TDA_W,TDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,E
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)
! call print_excitation('pp-BSE (N+2)',ispin,nVV,Omega1)
! 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)
@ -128,8 +128,8 @@ subroutine Bethe_Salpeter_pp(TDA_W,TDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,E
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)
! call print_excitation('pp-BSE (N+2)',ispin,nVV,Omega1)
! 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)

3
src/GW/static_screening_WB_pp.f90
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@ -24,6 +24,7 @@ subroutine static_screening_WB_pp(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,E
! Local variables
double precision,external :: Kronecker_delta
double precision :: chi
double precision :: eps
integer :: a,b,i,j,ab,ij,m
@ -57,7 +58,7 @@ subroutine static_screening_WB_pp(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,E
chi = chi + rho(a,j,m)*rho(b,i,m)*Omega(m)/eps
enddo
WB(ab,ij) = WB(ab,ij) - 4d0*lambda*chi
WB(ab,ij) = WB(ab,ij) + 4d0*lambda*chi/sqrt((1d0 + Kronecker_delta(a,b))*(1d0 + Kronecker_delta(i,j)))
end do
end do

4
src/GW/static_screening_WC_pp.f90
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@ -24,6 +24,7 @@ subroutine static_screening_WC_pp(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,E
! Local variables
double precision,external :: Kronecker_delta
double precision :: chi
double precision :: eps
integer :: a,b,c,d,ab,cd,m
@ -57,8 +58,7 @@ subroutine static_screening_WC_pp(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,E
chi = chi + rho(a,d,m)*rho(b,c,m)*Omega(m)/eps
enddo
WC(ab,cd) = WC(ab,cd) - 4d0*lambda*chi
WC(ab,cd) = WC(ab,cd) + 4d0*lambda*chi/sqrt((1d0 + Kronecker_delta(a,b))*(1d0 + Kronecker_delta(c,d)))
end do
end do

3
src/GW/static_screening_WD_pp.f90
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@ -24,6 +24,7 @@ subroutine static_screening_WD_pp(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,E
! Local variables
double precision,external :: Kronecker_delta
double precision :: chi
double precision :: eps
integer :: i,j,k,l,ij,kl,m
@ -57,7 +58,7 @@ subroutine static_screening_WD_pp(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,E
chi = chi + rho(i,l,m)*rho(j,k,m)*Omega(m)/eps
enddo
WD(ij,kl) = WD(ij,kl) - 4d0*lambda*chi
WD(ij,kl) = WD(ij,kl) + 4d0*lambda*chi/sqrt((1d0 + Kronecker_delta(i,j))*(1d0 + Kronecker_delta(k,l)))
end do
end do

26
src/LR/print_transition_vectors_pp.f90
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@ -27,24 +27,24 @@ subroutine print_transition_vectors_pp(spin_allowed,nBas,nC,nO,nV,nR,nOO,nVV,dip
integer :: a,b,c,d,ab,cd
integer :: i,j,k,l,ij,kl
integer :: maxOO
integer :: maxOO = 10
integer :: maxVV = 10
double precision :: S2
double precision,parameter :: thres_vec = 0.1d0
double precision,allocatable :: osOO(:)
double precision,allocatable :: osVV(:)
double precision,allocatable :: os1(:)
double precision,allocatable :: os2(:)
! Memory allocation
maxOO = min(nOO,maxOO)
maxVV = min(nVV,maxVV)
allocate(osOO(maxOO),osVV(maxVV))
allocate(os1(nVV),os2(nOO))
! Compute oscillator strengths
osOO(:) = 0d0
osVV(:) = 0d0
os1(:) = 0d0
os2(:) = 0d0
! if(spin_allowed) call oscillator_strength(nBas,nC,nO,nV,nR,nS,maxS,dipole_int,Omega,XpY,XmY,os)
@ -63,8 +63,8 @@ subroutine print_transition_vectors_pp(spin_allowed,nBas,nC,nO,nV,nR,nOO,nVV,dip
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
write(*,'(A20,I3,A2,F10.4,A3,A6,F6.4,A11,F6.4)') &
' p-p excitation n. ',ab,': ',Omega1(ab)*HaToeV,' eV',' f = ',os1(ab),' <S**2> = ',S2
print*,'-------------------------------------------------------------'
if(spin_allowed) then
@ -111,14 +111,14 @@ subroutine print_transition_vectors_pp(spin_allowed,nBas,nC,nO,nV,nR,nOO,nVV,dip
! Thomas-Reiche-Kuhn sum rule
write(*,'(A50,F10.6)') 'Thomas-Reiche-Kuhn sum rule for p-p sector = ',sum(osVV(:))
write(*,'(A50,F10.6)') 'Thomas-Reiche-Kuhn sum rule for p-p sector = ',sum(os1(:))
write(*,*)
!-----------------------------------------------!
! Print details about excitations for hh sector !
!-----------------------------------------------!
do ij=1,maxOO
do ij=nOO,nOO-maxOO+1,-1
! <S**2> values
@ -129,8 +129,8 @@ subroutine print_transition_vectors_pp(spin_allowed,nBas,nC,nO,nV,nR,nOO,nVV,dip
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
write(*,'(A20,I3,A2,F10.4,A3,A6,F6.4,A11,F6.4)') &
' h-h excitation n. ',ij,': ',Omega2(ij)*HaToeV,' eV',' f = ',os2(ij),' <S**2> = ',S2
print*,'-------------------------------------------------------------'
if(spin_allowed) then
@ -177,7 +177,7 @@ subroutine print_transition_vectors_pp(spin_allowed,nBas,nC,nO,nV,nR,nOO,nVV,dip
! Thomas-Reiche-Kuhn sum rule
write(*,'(A50,F10.6)') 'Thomas-Reiche-Kuhn sum rule for h-h sector = ',sum(osOO(:))
write(*,'(A50,F10.6)') 'Thomas-Reiche-Kuhn sum rule for h-h sector = ',sum(os2(:))
write(*,*)
end subroutine print_transition_vectors_pp

8
src/RPA/ppRPA.f90
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@ -69,8 +69,8 @@ subroutine ppRPA(TDA,doACFDT,singlet,triplet,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI,dipo
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_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)
@ -92,8 +92,8 @@ subroutine ppRPA(TDA,doACFDT,singlet,triplet,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI,dipo
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_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)