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bug fix in sf-BSE-dyn

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This commit is contained in:
Pierre-Francois Loos 2020-10-06 16:15:47 +02:00
parent 9212d69aa2
commit dbd15c2dae
6 changed files with 36 additions and 36 deletions
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4
input/methods
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@ -7,13 +7,13 @@
# drCCD rCCD lCCD pCCD # drCCD rCCD lCCD pCCD
F F F F F F F F
# CIS* CIS(D) CID CISD # CIS* CIS(D) CID CISD
T F F F F F F F
# RPA* RPAx* ppRPA # RPA* RPAx* ppRPA
F F F F F F
# G0F2 evGF2 G0F3 evGF3 # G0F2 evGF2 G0F3 evGF3
F F F F F F F F
# G0W0* evGW* qsGW # G0W0* evGW* qsGW
F F F T F F
# G0T0 evGT qsGT # G0T0 evGT qsGT
F F F F F F
# MCMP2 # MCMP2

2
src/LR/linear_response.f90
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@ -51,9 +51,9 @@ subroutine linear_response(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS,lambda,e,E
B(:,:) = 0d0 B(:,:) = 0d0
XpY(:,:) = A(:,:) XpY(:,:) = A(:,:)
XmY(:,:) = 0d0
call diagonalize_matrix(nS,XpY,Omega) call diagonalize_matrix(nS,XpY,Omega)
XpY(:,:) = transpose(XpY(:,:)) XpY(:,:) = transpose(XpY(:,:))
XmY(:,:) = XpY(:,:)
else else

2
src/LR/unrestricted_linear_response.f90
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@ -68,9 +68,9 @@ subroutine unrestricted_linear_response(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,
B(:,:) = 0d0 B(:,:) = 0d0
XpY(:,:) = A(:,:) XpY(:,:) = A(:,:)
XmY(:,:) = 0d0
call diagonalize_matrix(nSt,XpY,Omega) call diagonalize_matrix(nSt,XpY,Omega)
XpY(:,:) = transpose(XpY(:,:)) XpY(:,:) = transpose(XpY(:,:))
XmY(:,:) = XpY(:,:)
else else

8
src/MBPT/unrestricted_Bethe_Salpeter_A_matrix_dynamic.f90
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@ -147,10 +147,10 @@ subroutine unrestricted_Bethe_Salpeter_A_matrix_dynamic(ispin,eta,nBas,nC,nO,nV,
chi = 0d0 chi = 0d0
do kc=1,nS_sc do kc=1,nS_sc
eps = + OmBSE - OmRPA(kc) - (eGW(a,1) - eGW(j,2)) eps = + OmBSE - OmRPA(kc) - (eGW(a,2) - eGW(j,1))
chi = chi + rho_RPA(i,j,kc,1)*rho_RPA(a,b,kc,2)*eps/(eps**2 + eta**2) chi = chi + rho_RPA(i,j,kc,1)*rho_RPA(a,b,kc,2)*eps/(eps**2 + eta**2)
eps = + OmBSE - OmRPA(kc) - (eGW(b,1) - eGW(i,2)) eps = + OmBSE - OmRPA(kc) - (eGW(b,2) - eGW(i,1))
chi = chi + rho_RPA(i,j,kc,1)*rho_RPA(a,b,kc,2)*eps/(eps**2 + eta**2) chi = chi + rho_RPA(i,j,kc,1)*rho_RPA(a,b,kc,2)*eps/(eps**2 + eta**2)
enddo enddo
@ -183,10 +183,10 @@ subroutine unrestricted_Bethe_Salpeter_A_matrix_dynamic(ispin,eta,nBas,nC,nO,nV,
chi = 0d0 chi = 0d0
do kc=1,nS_sc do kc=1,nS_sc
eps = + OmBSE - OmRPA(kc) - (eGW(a,2) - eGW(j,1)) eps = + OmBSE - OmRPA(kc) - (eGW(a,1) - eGW(j,2))
chi = chi + rho_RPA(i,j,kc,2)*rho_RPA(a,b,kc,1)*eps/(eps**2 + eta**2) chi = chi + rho_RPA(i,j,kc,2)*rho_RPA(a,b,kc,1)*eps/(eps**2 + eta**2)
eps = + OmBSE - OmRPA(kc) - (eGW(b,2) - eGW(i,1)) eps = + OmBSE - OmRPA(kc) - (eGW(b,1) - eGW(i,2))
chi = chi + rho_RPA(i,j,kc,2)*rho_RPA(a,b,kc,1)*eps/(eps**2 + eta**2) chi = chi + rho_RPA(i,j,kc,2)*rho_RPA(a,b,kc,1)*eps/(eps**2 + eta**2)
enddo enddo

8
src/MBPT/unrestricted_Bethe_Salpeter_ZA_matrix_dynamic.f90
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@ -126,10 +126,10 @@ subroutine unrestricted_Bethe_Salpeter_ZA_matrix_dynamic(ispin,eta,nBas,nC,nO,nV
chi = 0d0 chi = 0d0
do kc=1,nS_sc do kc=1,nS_sc
eps = + OmBSE - OmRPA(kc) - (eGW(a,1) - eGW(j,2)) eps = + OmBSE - OmRPA(kc) - (eGW(a,2) - eGW(j,1))
chi = chi + rho_RPA(i,j,kc,1)*rho_RPA(a,b,kc,2)*(eps**2 - eta**2)/(eps**2 + eta**2)**2 chi = chi + rho_RPA(i,j,kc,1)*rho_RPA(a,b,kc,2)*(eps**2 - eta**2)/(eps**2 + eta**2)**2
eps = + OmBSE - OmRPA(kc) - (eGW(b,1) - eGW(i,2)) eps = + OmBSE - OmRPA(kc) - (eGW(b,2) - eGW(i,1))
chi = chi + rho_RPA(i,j,kc,1)*rho_RPA(a,b,kc,2)*(eps**2 - eta**2)/(eps**2 + eta**2)**2 chi = chi + rho_RPA(i,j,kc,1)*rho_RPA(a,b,kc,2)*(eps**2 - eta**2)/(eps**2 + eta**2)**2
enddo enddo
@ -155,10 +155,10 @@ subroutine unrestricted_Bethe_Salpeter_ZA_matrix_dynamic(ispin,eta,nBas,nC,nO,nV
chi = 0d0 chi = 0d0
do kc=1,nS_sc do kc=1,nS_sc
eps = + OmBSE - OmRPA(kc) - (eGW(a,2) - eGW(j,1)) eps = + OmBSE - OmRPA(kc) - (eGW(a,1) - eGW(j,2))
chi = chi + rho_RPA(i,j,kc,2)*rho_RPA(a,b,kc,1)*(eps**2 - eta**2)/(eps**2 + eta**2)**2 chi = chi + rho_RPA(i,j,kc,2)*rho_RPA(a,b,kc,1)*(eps**2 - eta**2)/(eps**2 + eta**2)**2
eps = + OmBSE - OmRPA(kc) - (eGW(b,2) - eGW(i,1)) eps = + OmBSE - OmRPA(kc) - (eGW(b,1) - eGW(i,2))
chi = chi + rho_RPA(i,j,kc,2)*rho_RPA(a,b,kc,1)*(eps**2 - eta**2)/(eps**2 + eta**2)**2 chi = chi + rho_RPA(i,j,kc,2)*rho_RPA(a,b,kc,1)*(eps**2 - eta**2)/(eps**2 + eta**2)**2
enddo enddo