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Pierre-Francois Loos 2022-02-15 20:14:01 +01:00
parent 15a04fd253
commit 1dea272863
7 changed files with 47 additions and 49 deletions
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8
input/dft
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@ -20,9 +20,9 @@
4 4
# occupation numbers # occupation numbers
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
@ -31,9 +31,9 @@
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
# Ensemble weights: wEns(1),...,wEns(nEns-1) # Ensemble weights: wEns(1),...,wEns(nEns-1)
0.0 0.0 0.0 1 0.0 0.0
# Ncentered ? # Ncentered ?
F T
# Parameters for CC weight-dependent exchange functional # Parameters for CC weight-dependent exchange functional
4 4
-0.718713,-0.133321,0.226288,-0.250718 -0.718713,-0.133321,0.226288,-0.250718

2
input/methods
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@ -1,5 +1,5 @@
# RHF UHF KS MOM # RHF UHF KS MOM
F T F F T F F F
# MP2* MP3 MP2-F12 # MP2* MP3 MP2-F12
F F F F F F
# CCD pCCD DCD CCSD CCSD(T) # CCD pCCD DCD CCSD CCSD(T)

4
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 # HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess level_shift stability
256 0.0000001 T 5 2 1 T 0.0 F 256 0.0000001 T 5 2 1 F 0.0 F
# MP: # MP:
# CC: maxSCF thresh DIIS n_diis # CC: maxSCF thresh DIIS n_diis
@ -15,6 +15,6 @@
# ACFDT: AC Kx XBS # ACFDT: AC Kx XBS
F F T F F T
# BSE: BSE dBSE dTDA evDyn # BSE: BSE dBSE dTDA evDyn
F F T F T T 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

8
src/GT/Bethe_Salpeter_Tmatrix.f90
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@ -83,6 +83,8 @@ subroutine Bethe_Salpeter_Tmatrix(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,
call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOs,nVVs,1d0,eT,ERI, & call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOs,nVVs,1d0,eT,ERI, &
Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,EcRPA(ispin)) Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,EcRPA(ispin))
! call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI,X1s,Y1s,rho1s,X2s,Y2s,rho2s)
call static_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,1d0,Omega1s,rho1s,Omega2s,rho2s,TAs) call static_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,1d0,Omega1s,rho1s,Omega2s,rho2s,TAs)
if(.not.TDA) call static_Tmatrix_B(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,1d0,Omega1s,rho1s,Omega2s,rho2s,TBs) if(.not.TDA) call static_Tmatrix_B(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,1d0,Omega1s,rho1s,Omega2s,rho2s,TBs)
@ -96,6 +98,8 @@ subroutine Bethe_Salpeter_Tmatrix(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,
call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOt,nVVt,1d0,eT,ERI, & call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOt,nVVt,1d0,eT,ERI, &
Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,EcRPA(ispin)) Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,EcRPA(ispin))
! call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI,X1t,Y1t,rho1t,X2t,Y2t,rho2t)
call static_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,1d0,Omega1t,rho1t,Omega2t,rho2t,TAt) call static_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,1d0,Omega1t,rho1t,Omega2t,rho2t,TAt)
if(.not.TDA) call static_Tmatrix_B(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,1d0,Omega1t,rho1t,Omega2t,rho2t,TBt) if(.not.TDA) call static_Tmatrix_B(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,1d0,Omega1t,rho1t,Omega2t,rho2t,TBt)
@ -110,8 +114,8 @@ 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_BSE(ispin,.false.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGT,ERI,TAt+TAs,TBt+TBs, & call linear_response_BSE(ispin,.false.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGT,ERI,TAs+TAt,TBs+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(.true.,nBas,nC,nO,nV,nR,nS,dipole_int, & call print_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int, &

5
src/GT/G0T0.f90
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@ -106,8 +106,6 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,sing
call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOs,nVVs,1d0,eHF,ERI_MO, & call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOs,nVVs,1d0,eHF,ERI_MO, &
Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,EcRPA(ispin)) Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,EcRPA(ispin))
! EcRPA(ispin) = 1d0*EcRPA(ispin)
call print_excitation('pp-RPA (N+2)',iblock,nVVs,Omega1s(:)) call print_excitation('pp-RPA (N+2)',iblock,nVVs,Omega1s(:))
call print_excitation('pp-RPA (N-2)',iblock,nOOs,Omega2s(:)) call print_excitation('pp-RPA (N-2)',iblock,nOOs,Omega2s(:))
@ -123,9 +121,6 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,sing
call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOt,nVVt,1d0,eHF,ERI_MO, & call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOt,nVVt,1d0,eHF,ERI_MO, &
Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,EcRPA(ispin)) Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,EcRPA(ispin))
! EcRPA(ispin) = 2d0*EcRPA(ispin)
! EcRPA(ispin) = 3d0*EcRPA(ispin)
call print_excitation('pp-RPA (N+2)',iblock,nVVt,Omega1t(:)) call print_excitation('pp-RPA (N+2)',iblock,nVVt,Omega1t(:))
call print_excitation('pp-RPA (N-2)',iblock,nOOt,Omega2t(:)) call print_excitation('pp-RPA (N-2)',iblock,nOOt,Omega2t(:))

62
src/GT/excitation_density_Tmatrix.f90
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@ -47,71 +47,49 @@ subroutine excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,r
do p=nC+1,nBas-nR do p=nC+1,nBas-nR
do q=nC+1,nBas-nR do q=nC+1,nBas-nR
! do ab=1,nVV do ab=1,nVV
ab = 0
do a=nO+1,nBas-nR
do b=a,nBas-nR
ab = ab + 1
cd = 0 cd = 0
do c=nO+1,nBas-nR do c=nO+1,nBas-nR
! do d=nO+1,c
do d=c,nBas-nR do d=c,nBas-nR
cd = cd + 1 cd = cd + 1
rho1(p,q,ab) = rho1(p,q,ab) & rho1(p,q,ab) = rho1(p,q,ab) &
+ (1d0*ERI(p,q,c,d) + 0d0*ERI(p,q,d,c))*X1(cd,ab) + ERI(p,q,c,d)*X1(cd,ab)/sqrt((1d0 + Kronecker_delta(c,d)))
! + ERI(p,q,c,d)*X1(cd,ab)/sqrt((1d0 + Kronecker_delta(c,d)))
! + (ERI(p,q,c,d) + ERI(p,q,d,c))*X1(cd,ab)/sqrt((1d0 + Kronecker_delta(a,b))*(1d0 + Kronecker_delta(c,d)))
end do end do
end do end do
kl = 0 kl = 0
do k=nC+1,nO do k=nC+1,nO
! do l=nC+1,k
do l=k,nO do l=k,nO
kl = kl + 1 kl = kl + 1
rho1(p,q,ab) = rho1(p,q,ab) & rho1(p,q,ab) = rho1(p,q,ab) &
+ (1d0*ERI(p,q,k,l) + 0d0*ERI(p,q,l,k))*Y1(kl,ab) + ERI(p,q,k,l)*Y1(kl,ab)/sqrt((1d0 + Kronecker_delta(k,l)))
! + ERI(p,q,k,l)*Y1(kl,ab)/sqrt((1d0 + Kronecker_delta(k,l)))
! + (ERI(p,q,k,l) + ERI(p,q,l,k))*Y1(kl,ab)/sqrt((1d0 + Kronecker_delta(a,b))*(1d0 + Kronecker_delta(k,l)))
end do end do
end do end do
end do end do
end do
! do ij=1,nOO do ij=1,nOO
ij = 0
do i=nC+1,nO
do j=i,nO
ij = ij + 1
cd = 0 cd = 0
do c=nO+1,nBas-nR do c=nO+1,nBas-nR
! do d=nO+1,c
do d=c,nBas-nR do d=c,nBas-nR
cd = cd + 1 cd = cd + 1
rho2(p,q,ij) = rho2(p,q,ij) & rho2(p,q,ij) = rho2(p,q,ij) &
+ (1d0*ERI(p,q,c,d) + 0d0*ERI(p,q,d,c))*X2(cd,ij) + ERI(p,q,c,d)*X2(cd,ij)/sqrt((1d0 + Kronecker_delta(c,d)))
! + ERI(p,q,c,d)*X2(cd,ij)/sqrt((1d0 + Kronecker_delta(c,d)))
! + (ERI(p,q,c,d) + ERI(p,q,d,c))*X2(cd,ij)/sqrt((1d0 + Kronecker_delta(i,j))*(1d0 + Kronecker_delta(c,d)))
end do end do
end do end do
kl = 0 kl = 0
do k=nC+1,nO do k=nC+1,nO
! do l=nC+1,k
do l=k,nO do l=k,nO
kl = kl + 1 kl = kl + 1
rho2(p,q,ij) = rho2(p,q,ij) & rho2(p,q,ij) = rho2(p,q,ij) &
+ (1d0*ERI(p,q,k,l) + 0d0*ERI(p,q,l,k))*Y2(kl,ij) + ERI(p,q,k,l)*Y2(kl,ij)/sqrt((1d0 + Kronecker_delta(k,l)))
! + ERI(p,q,k,l)*Y2(kl,ij)/sqrt((1d0 + Kronecker_delta(k,l)))
! + (ERI(p,q,k,l) + ERI(p,q,l,k))*Y2(kl,ij)/sqrt((1d0 + Kronecker_delta(i,j))*(1d0 + Kronecker_delta(k,l)))
end do end do
end do end do
end do end do
end do
end do end do
end do end do
@ -127,7 +105,11 @@ subroutine excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,r
do p=nC+1,nBas-nR do p=nC+1,nBas-nR
do q=nC+1,nBas-nR do q=nC+1,nBas-nR
do ab=1,nVV ! do ab=1,nVV
ab = 0
do a=nO+1,nBas-nR
do b=a+1,nBas-nR
ab = ab + 1
cd = 0 cd = 0
do c=nO+1,nBas-nR do c=nO+1,nBas-nR
@ -148,8 +130,13 @@ subroutine excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,r
end do end do
end do end do
end do
do ij=1,nOO ! do ij=1,nOO
ij = 0
do i=nC+1,nO
do j=i+1,nO
ij = ij + 1
cd = 0 cd = 0
do c=nO+1,nBas-nR do c=nO+1,nBas-nR
@ -170,6 +157,7 @@ subroutine excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,r
end do end do
end do end do
end do
end do end do
end do end do
@ -185,7 +173,11 @@ subroutine excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,r
do p=nC+1,nBas-nR do p=nC+1,nBas-nR
do q=nC+1,nBas-nR do q=nC+1,nBas-nR
do ab=1,nVV ! do ab=1,nVV
ab = 0
do a=nO+1,nBas-nR
do b=nO+1,nBas-nR
ab = ab + 1
cd = 0 cd = 0
do c=nO+1,nBas-nR do c=nO+1,nBas-nR
@ -204,8 +196,13 @@ subroutine excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,r
end do end do
end do end do
end do
do ij=1,nOO ! do ij=1,nOO
ij = 0
do i=nC+1,nO
do j=nC+1,nO
ij = ij + 1
cd = 0 cd = 0
do c=nO+1,nBas-nR do c=nO+1,nBas-nR
@ -224,6 +221,7 @@ subroutine excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,r
end do end do
end do end do
end do
end do end do
end do end do

7
src/GT/static_Tmatrix_A.f90
View File

@ -26,7 +26,7 @@ subroutine static_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,Omega1,rho1,O
double precision :: chi double precision :: chi
double precision :: eps double precision :: eps
integer :: i,j,a,b,ia,jb,kl,cd integer :: i,j,a,b,ia,jb,kl,cd,c,d
! Output variables ! Output variables
@ -47,13 +47,14 @@ subroutine static_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,Omega1,rho1,O
do cd=1,nVV do cd=1,nVV
eps = + Omega1(cd) eps = + Omega1(cd)
! chi = chi + lambda*rho1(i,j,cd)*rho1(a,b,cd)*eps/(eps**2 + eta**2) ! chi = chi + lambda*rho1(i,b,cd)*rho1(a,j,cd)*eps/(eps**2 + eta**2)
chi = chi + rho1(i,b,cd)*rho1(a,j,cd)*eps/(eps**2 + eta**2) chi = chi + rho1(i,b,cd)*rho1(a,j,cd)*eps/(eps**2 + eta**2)
enddo enddo
do kl=1,nOO do kl=1,nOO
eps = - Omega2(kl) eps = - Omega2(kl)
! chi = chi - lambda*rho2(i,j,kl)*rho2(a,b,kl)*eps/(eps**2 + eta**2) ! chi = chi + lambda*rho2(i,j,kl)*rho2(a,b,kl)*eps/(eps**2 + eta**2)
chi = chi + rho2(i,b,kl)*rho2(a,j,kl)*eps/(eps**2 + eta**2) chi = chi + rho2(i,b,kl)*rho2(a,j,kl)*eps/(eps**2 + eta**2)
enddo enddo