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fix sign in GM@GT

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This commit is contained in:
Pierre-Francois Loos 2022-01-07 15:14:00 +01:00
parent 909777c458
commit 41d160d1d6
11 changed files with 61 additions and 45 deletions
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4
input/methods
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@ -1,7 +1,7 @@
# RHF UHF KS MOM # RHF UHF KS MOM
T F F F T F F F
# MP2* MP3 MP2-F12 # MP2* MP3 MP2-F12
F F F T F F
# CCD pCCD DCD CCSD CCSD(T) # CCD pCCD DCD CCSD CCSD(T)
F F F F F F F F F F
# drCCD rCCD crCCD lCCD # drCCD rCCD crCCD lCCD
@ -15,7 +15,7 @@
# G0W0* evGW* qsGW* ufG0W0 ufGW # G0W0* evGW* qsGW* ufG0W0 ufGW
F F F F F F F F F F
# G0T0 evGT qsGT # G0T0 evGT qsGT
F F F T F F
# MCMP2 # MCMP2
F F
# * unrestricted version available # * unrestricted version available

2
input/options
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@ -15,6 +15,6 @@
# ACFDT: AC Kx XBS # ACFDT: AC Kx XBS
F F F F F F
# BSE: BSE dBSE dTDA evDyn # BSE: BSE dBSE dTDA evDyn
T F T F F F T F
# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift # MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
1000000 100000 10 0.3 10000 1234 T 1000000 100000 10 0.3 10000 1234 T

2
mol/h2.xyz
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@ -1,4 +1,4 @@
2 2
H 0. 0. 0. H 0. 0. 0.
H 0. 0. 1.14 H 0. 0. 0.7

45
src/GT/Bethe_Salpeter_Tmatrix.f90
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@ -58,7 +58,8 @@ subroutine Bethe_Salpeter_Tmatrix(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,
integer :: iblock integer :: iblock
double precision :: EcRPA(nspin) double precision :: EcRPA(nspin)
double precision,allocatable :: TA(:,:),TB(:,:) double precision,allocatable :: TAs(:,:),TBs(:,:)
double precision,allocatable :: TAt(:,:),TBt(:,:)
double precision,allocatable :: OmBSE(:,:) double precision,allocatable :: OmBSE(:,:)
double precision,allocatable :: XpY_BSE(:,:,:) double precision,allocatable :: XpY_BSE(:,:,:)
double precision,allocatable :: XmY_BSE(:,:,:) double precision,allocatable :: XmY_BSE(:,:,:)
@ -69,12 +70,8 @@ subroutine Bethe_Salpeter_Tmatrix(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,
! Memory allocation ! Memory allocation
allocate(TA(nS,nS),TB(nS,nS),OmBSE(nS,nspin),XpY_BSE(nS,nS,nspin),XmY_BSE(nS,nS,nspin)) allocate(TAs(nS,nS),TBs(nS,nS),TAt(nS,nS),TBt(nS,nS), &
OmBSE(nS,nspin),XpY_BSE(nS,nS,nspin),XmY_BSE(nS,nS,nspin))
! Initialize T matrix
TA(:,:) = 0d0
TB(:,:) = 0d0
!---------------------------------------------- !----------------------------------------------
! Compute T-matrix for alpha-beta block ! Compute T-matrix for alpha-beta block
@ -88,13 +85,13 @@ subroutine Bethe_Salpeter_Tmatrix(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,
! call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI,X1s,Y1s,rho1s,X2s,Y2s,rho2s) ! call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI,X1s,Y1s,rho1s,X2s,Y2s,rho2s)
call static_Tmatrix_A(ispin,eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,1d0,ERI,Omega1s,rho1s,Omega2s,rho2s,TA) call static_Tmatrix_A(ispin,eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,1d0,ERI,Omega1s,rho1s,Omega2s,rho2s,TAs)
if(.not.TDA) call static_Tmatrix_B(ispin,eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,1d0,ERI,Omega1s,rho1s,Omega2s,rho2s,TB) if(.not.TDA) call static_Tmatrix_B(ispin,eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,1d0,ERI,Omega1s,rho1s,Omega2s,rho2s,TBs)
print*,'aa block of TA' print*,'ab block of TAxs'
call matout(nS,nS,TA) call matout(nS,nS,TAs)
print*,'aa block of TB' print*,'ab block of TB'
call matout(nS,nS,TB) call matout(nS,nS,TBs)
!---------------------------------------------- !----------------------------------------------
! Compute T-matrix for alpha-alpha block ! Compute T-matrix for alpha-alpha block
@ -108,13 +105,19 @@ subroutine Bethe_Salpeter_Tmatrix(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,
! call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI,X1t,Y1t,rho1t,X2t,Y2t,rho2t) ! call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI,X1t,Y1t,rho1t,X2t,Y2t,rho2t)
call static_Tmatrix_A(ispin,eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,1d0,ERI,Omega1t,rho1t,Omega2t,rho2t,TA) call static_Tmatrix_A(ispin,eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,1d0,ERI,Omega1t,rho1t,Omega2t,rho2t,TAt)
if(.not.TDA) call static_Tmatrix_B(ispin,eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,1d0,ERI,Omega1t,rho1t,Omega2t,rho2t,TB) if(.not.TDA) call static_Tmatrix_B(ispin,eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,1d0,ERI,Omega1t,rho1t,Omega2t,rho2t,TBt)
print*,'aa+ab block of TA' print*,'aa block of TA'
call matout(nS,nS,TA) call matout(nS,nS,TAt)
print*,'aa+ab block of TB' print*,'aa block of TB'
call matout(nS,nS,TB) call matout(nS,nS,TBt)
TAs(:,:) = TAs(:,:) - TAt(:,:)
TBs(:,:) = TBs(:,:) - TBt(:,:)
TAt(:,:) = - TAs(:,:)
TBt(:,:) = - TBs(:,:)
!------------------- !-------------------
! Singlet manifold ! Singlet manifold
@ -127,7 +130,7 @@ subroutine Bethe_Salpeter_Tmatrix(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,
! Compute BSE singlet excitation energies ! Compute BSE singlet excitation energies
call linear_response_Tmatrix(ispin,.false.,TDA,eta,nBas,nC,nO,nV,nR,nS,1d0,eGT,ERI,TA,TB, & call linear_response_Tmatrix(ispin,.false.,TDA,eta,nBas,nC,nO,nV,nR,nS,1d0,eGT,ERI,TAs,TBs, &
EcBSE(ispin),OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin)) EcBSE(ispin),OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
call print_excitation('BSE@GT ',ispin,nS,OmBSE(:,ispin)) call print_excitation('BSE@GT ',ispin,nS,OmBSE(:,ispin))
@ -168,7 +171,7 @@ subroutine Bethe_Salpeter_Tmatrix(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,
! Compute BSE triplet excitation energies ! Compute BSE triplet excitation energies
call linear_response_Tmatrix(ispin,.false.,TDA,eta,nBas,nC,nO,nV,nR,nS,1d0,eGT,ERI,TA,TB, & call linear_response_Tmatrix(ispin,.false.,TDA,eta,nBas,nC,nO,nV,nR,nS,1d0,eGT,ERI,TAt,TBt, &
EcBSE(ispin),OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin)) EcBSE(ispin),OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
call print_excitation('BSE@GT ',ispin,nS,OmBSE(:,ispin)) call print_excitation('BSE@GT ',ispin,nS,OmBSE(:,ispin))
call print_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int, & call print_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int, &

9
src/GT/G0T0.f90
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@ -80,6 +80,8 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,sing
! Dimensions of the pp-RPA linear reponse matrices ! Dimensions of the pp-RPA linear reponse matrices
! nOOs = nO*(nO + 1)/2
! nVVs = nV*(nV + 1)/2
nOOs = nO*nO nOOs = nO*nO
nVVs = nV*nV nVVs = nV*nV
@ -101,6 +103,7 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,sing
!---------------------------------------------- !----------------------------------------------
ispin = 1 ispin = 1
! iblock = 1
iblock = 3 iblock = 3
! Compute linear response ! Compute linear response
@ -139,7 +142,8 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,sing
SigT(:) = 0d0 SigT(:) = 0d0
Z(:) = 0d0 Z(:) = 0d0
iblock = 3 ! iblock = 1
iblock = 3
call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI_MO,X1s,Y1s,rho1s,X2s,Y2s,rho2s) call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI_MO,X1s,Y1s,rho1s,X2s,Y2s,rho2s)
@ -147,7 +151,7 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,sing
call renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,eHF,Omega1s,rho1s,Omega2s,rho2s,Z) call renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,eHF,Omega1s,rho1s,Omega2s,rho2s,Z)
iblock = 4 iblock = 4
call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI_MO,X1t,Y1t,rho1t,X2t,Y2t,rho2t) call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI_MO,X1t,Y1t,rho1t,X2t,Y2t,rho2t)
@ -186,6 +190,7 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,sing
ispin = 1 ispin = 1
iblock = 3 iblock = 3
! iblock = 1
call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOs,nVVs,1d0,eG0T0,ERI_MO, & call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOs,nVVs,1d0,eG0T0,ERI_MO, &
Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,EcRPA(ispin)) Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,EcRPA(ispin))
ispin = 2 ispin = 2

12
src/GT/excitation_density_Tmatrix.f90
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@ -53,7 +53,8 @@ subroutine excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,r
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
rho1(p,q,ab) = rho1(p,q,ab) + ERI(p,q,c,d)*X1(cd,ab) rho1(p,q,ab) = rho1(p,q,ab) &
+ (ERI(p,q,c,d) + ERI(p,q,d,c))*X1(cd,ab)/sqrt((1d0 + Kronecker_delta(p,q))*(1d0 + Kronecker_delta(c,d)))
end do end do
end do end do
@ -61,7 +62,8 @@ subroutine excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,r
do k=nC+1,nO do k=nC+1,nO
do l=k,nO do l=k,nO
kl = kl + 1 kl = kl + 1
rho1(p,q,ab) = rho1(p,q,ab) + ERI(p,q,k,l)*Y1(kl,ab) rho1(p,q,ab) = rho1(p,q,ab) &
+ (ERI(p,q,k,l) + ERI(p,q,l,k))*Y1(kl,ab)/sqrt((1d0 + Kronecker_delta(p,q))*(1d0 + Kronecker_delta(k,l)))
end do end do
end do end do
@ -73,7 +75,8 @@ subroutine excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,r
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
rho2(p,q,ij) = rho2(p,q,ij) + ERI(p,q,c,d)*X2(cd,ij) rho2(p,q,ij) = rho2(p,q,ij) &
+ (ERI(p,q,c,d) + ERI(p,q,d,c))*X2(cd,ij)/sqrt((1d0 + Kronecker_delta(p,q))*(1d0 + Kronecker_delta(c,d)))
end do end do
end do end do
@ -81,7 +84,8 @@ subroutine excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,r
do k=nC+1,nO do k=nC+1,nO
do l=k,nO do l=k,nO
kl = kl + 1 kl = kl + 1
rho2(p,q,ij) = rho2(p,q,ij) + ERI(p,q,k,l)*Y2(kl,ij) rho2(p,q,ij) = rho2(p,q,ij) &
+ (ERI(p,q,k,l) + ERI(p,q,l,k))*Y2(kl,ij)/sqrt((1d0 + Kronecker_delta(p,q))*(1d0 + Kronecker_delta(k,l)))
end do end do
end do end do

4
src/GT/self_energy_Tmatrix.f90
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@ -69,7 +69,7 @@ subroutine self_energy_Tmatrix(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,Omega2
do j=nC+1,nO do j=nC+1,nO
do cd=1,nVV do cd=1,nVV
eps = e(i) + e(j) - Omega1(cd) eps = e(i) + e(j) - Omega1(cd)
EcGM = EcGM - rho1(i,j,cd)*rho1(i,j,cd)*eps/(eps**2 + eta**2) EcGM = EcGM + rho1(i,j,cd)*rho1(i,j,cd)*eps/(eps**2 + eta**2)
enddo enddo
enddo enddo
enddo enddo
@ -78,7 +78,7 @@ subroutine self_energy_Tmatrix(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,Omega2
do b=nO+1,nBas-nR do b=nO+1,nBas-nR
do kl=1,nOO do kl=1,nOO
eps = e(a) + e(b) - Omega2(kl) eps = e(a) + e(b) - Omega2(kl)
EcGM = EcGM + rho2(a,b,kl)*rho2(a,b,kl)*eps/(eps**2 + eta**2) EcGM = EcGM - rho2(a,b,kl)*rho2(a,b,kl)*eps/(eps**2 + eta**2)
enddo enddo
enddo enddo
enddo enddo

4
src/GT/self_energy_Tmatrix_diag.f90
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@ -65,7 +65,7 @@ subroutine self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,O
do j=nC+1,nO do j=nC+1,nO
do cd=1,nVV do cd=1,nVV
eps = e(i) + e(j) - Omega1(cd) eps = e(i) + e(j) - Omega1(cd)
EcGM = EcGM - rho1(i,j,cd)*rho1(i,j,cd)*eps/(eps**2 + eta**2) EcGM = EcGM + rho1(i,j,cd)*rho1(i,j,cd)*eps/(eps**2 + eta**2)
enddo enddo
enddo enddo
enddo enddo
@ -74,7 +74,7 @@ subroutine self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,O
do b=nO+1,nBas-nR do b=nO+1,nBas-nR
do kl=1,nOO do kl=1,nOO
eps = e(a) + e(b) - Omega2(kl) eps = e(a) + e(b) - Omega2(kl)
EcGM = EcGM + rho2(a,b,kl)*rho2(a,b,kl)*eps/(eps**2 + eta**2) EcGM = EcGM - rho2(a,b,kl)*rho2(a,b,kl)*eps/(eps**2 + eta**2)
enddo enddo
enddo enddo
enddo enddo

2
src/GT/static_Tmatrix_A.f90
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@ -34,6 +34,8 @@ subroutine static_Tmatrix_A(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,ERI,Ome
double precision,intent(out) :: TA(nS,nS) double precision,intent(out) :: TA(nS,nS)
TA(:,:) = 0d0
ia = 0 ia = 0
do i=nC+1,nO do i=nC+1,nO
do a=nO+1,nBas-nR do a=nO+1,nBas-nR

2
src/GT/static_Tmatrix_B.f90
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@ -34,6 +34,8 @@ subroutine static_Tmatrix_B(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,ERI,Ome
double precision,intent(out) :: TB(nS,nS) double precision,intent(out) :: TB(nS,nS)
TB(:,:) = 0d0
ia = 0 ia = 0
do i=nC+1,nO do i=nC+1,nO
do a=nO+1,nBas-nR do a=nO+1,nBas-nR

20
src/LR/linear_response_Tmatrix.f90
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@ -42,15 +42,15 @@ subroutine linear_response_Tmatrix(ispin,dRPA,TDA,eta,nBas,nC,nO,nV,nR,nS,lambda
call linear_response_A_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,A) call linear_response_A_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,A)
print*,'A'
call matout(nS,nS,A)
print*,'TA'
call matout(nS,nS,A_BSE)
A(:,:) = A(:,:) + A_BSE(:,:) A(:,:) = A(:,:) + A_BSE(:,:)
! if(ispin == 1) A(:,:) = A(:,:) + A_BSE(:,:) ! if(ispin == 1) A(:,:) = A(:,:) + A_BSE(:,:)
! if(ispin == 2) A(:,:) = A(:,:) - A_BSE(:,:) ! if(ispin == 2) A(:,:) = A(:,:) - A_BSE(:,:)
! print*,'A'
! call matout(nS,nS,A)
! print*,'TA'
! call matout(nS,nS,A_BSE)
! Tamm-Dancoff approximation ! Tamm-Dancoff approximation
if(TDA) then if(TDA) then
@ -65,15 +65,15 @@ subroutine linear_response_Tmatrix(ispin,dRPA,TDA,eta,nBas,nC,nO,nV,nR,nS,lambda
call linear_response_B_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,ERI,B) call linear_response_B_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,ERI,B)
print*,'B'
call matout(nS,nS,B)
print*,'TB'
call matout(nS,nS,B_BSE)
B(:,:) = B(:,:) + B_BSE(:,:) B(:,:) = B(:,:) + B_BSE(:,:)
! if(ispin == 1) B(:,:) = B(:,:) + B_BSE(:,:) ! if(ispin == 1) B(:,:) = B(:,:) + B_BSE(:,:)
! if(ispin == 2) B(:,:) = B(:,:) - B_BSE(:,:) ! if(ispin == 2) B(:,:) = B(:,:) - B_BSE(:,:)
! print*,'B'
! call matout(nS,nS,B)
! print*,'TB'
! call matout(nS,nS,B_BSE)
! Build A + B and A - B matrices ! Build A + B and A - B matrices
ApB = A + B ApB = A + B