PTEROSOR/QuAcK
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saving debug

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This commit is contained in:
Pierre-Francois Loos 2021-10-17 08:47:51 +02:00
parent 4fd4d88514
commit af73b5bfdb
3 changed files with 39 additions and 45 deletions
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2
input/options
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@ -13,6 +13,6 @@
# ACFDT: AC Kx XBS
F F T
# BSE: BSE dBSE dTDA evDyn
T F T F
T T T F
# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
1000000 100000 10 0.3 10000 1234 T

31
src/MBPT/dynamic_Tmatrix_A.f90
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@ -30,10 +30,9 @@ subroutine dynamic_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,eGT,Omega1,O
! Local variables
integer :: maxS
double precision :: chi
double precision :: eps
integer :: i,j,a,b,ia,jb,kc
integer :: i,j,a,b,ia,jb,cd,kl
! Output variables
@ -43,10 +42,6 @@ subroutine dynamic_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,eGT,Omega1,O
A_dyn(:,:) = 0d0
! Number of poles taken into account
maxS = nS
! Build dynamic A matrix
ia = 0
@ -59,23 +54,27 @@ subroutine dynamic_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,eGT,Omega1,O
jb = jb + 1
chi = 0d0
do kc=1,maxS
! chi = chi + rho_RPA(i,j,kc)*rho_RPA(a,b,kc)*OmRPA(kc)/(OmRPA(kc)**2 + eta**2)
do cd=1,nVV
chi = chi + rho1(i,j,cd)*rho1(a,b,cd)*Omega1(cd)/(Omega1(cd)**2 + eta**2)
end do
A_dyn(ia,jb) = A_dyn(ia,jb) - 4d0*lambda*chi
do kl=1,nOO
chi = chi + rho2(i,j,kl)*rho2(a,b,kl)*Omega2(kl)/(Omega2(kl)**2 + eta**2)
end do
A_dyn(ia,jb) = A_dyn(ia,jb) - 2d0*lambda*chi
chi = 0d0
do kc=1,maxS
! eps = + OmBSE - OmRPA(kc) - (eGW(a) - eGW(j))
! chi = chi + rho_RPA(i,j,kc)*rho_RPA(a,b,kc)*eps/(eps**2 + eta**2)
! eps = + OmBSE - OmRPA(kc) - (eGW(b) - eGW(i))
! chi = chi + rho_RPA(i,j,kc)*rho_RPA(a,b,kc)*eps/(eps**2 + eta**2)
do cd=1,nVV
eps = + OmBSE - Omega1(cd) - (eGT(a) - eGT(j))
chi = chi + rho1(i,j,cd)*rho1(a,b,cd)*eps/(eps**2 + eta**2)
end do
do kl=1,nOO
eps = + OmBSE - Omega2(kl) - (eGT(b) - eGT(i))
chi = chi + rho2(i,j,kl)*rho2(a,b,kl)*eps/(eps**2 + eta**2)
end do
A_dyn(ia,jb) = A_dyn(ia,jb) - 2d0*lambda*chi

21
src/MBPT/dynamic_Tmatrix_ZA.f90
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@ -29,10 +29,9 @@ subroutine dynamic_Tmatrix_ZA(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,eGT,Omega1,
! Local variables
integer :: maxS
double precision :: chi
double precision :: eps
integer :: i,j,a,b,ia,jb,kc
integer :: i,j,a,b,ia,jb,cd,kl
! Output variables
@ -42,10 +41,6 @@ subroutine dynamic_Tmatrix_ZA(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,eGT,Omega1,
ZA_dyn(:,:) = 0d0
! Number of poles taken into account
maxS = nS
! Build dynamic A matrix
ia = 0
@ -58,14 +53,14 @@ subroutine dynamic_Tmatrix_ZA(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,eGT,Omega1,
jb = jb + 1
chi = 0d0
do kc=1,maxS
! eps = + OmBSE - OmRPA(kc) - (eGW(a) - eGW(j))
! chi = chi + rho_RPA(i,j,kc)*rho_RPA(a,b,kc)*(eps**2 - eta**2)/(eps**2 + eta**2)**2
! eps = + OmBSE - OmRPA(kc) - (eGW(b) - eGW(i))
! chi = chi + rho_RPA(i,j,kc)*rho_RPA(a,b,kc)*(eps**2 - eta**2)/(eps**2 + eta**2)**2
do cd=1,nVV
eps = + OmBSE - Omega1(cd) - (eGT(a) - eGT(j))
chi = chi + rho1(i,j,cd)*rho1(a,b,cd)*(eps**2 - eta**2)/(eps**2 + eta**2)**2
end do
do kl=1,nOO
eps = + OmBSE - Omega2(kl) - (eGT(b) - eGT(i))
chi = chi + rho2(i,j,kl)*rho2(a,b,kl)*(eps**2 - eta**2)/(eps**2 + eta**2)**2
end do
ZA_dyn(ia,jb) = ZA_dyn(ia,jb) + 2d0*lambda*chi