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debuging UACFDT

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This commit is contained in:
Pierre-Francois Loos 2024-10-31 12:15:01 +01:00
parent 127aeabf72
commit 6667fb79c1
4 changed files with 32 additions and 32 deletions
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12
src/GW/RGW_phACFDT.f90
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@ -99,8 +99,8 @@ subroutine RGW_phACFDT(exchange_kernel,doXBS,TDA_W,TDA,singlet,triplet,eta,nBas,
call phLR(TDA_W,nS,Aph,Bph,EcRPA,OmRPA,XpY_RPA,XmY_RPA) call phLR(TDA_W,nS,Aph,Bph,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
call RGW_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA) call RGW_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA)
call RGW_phBSE_static_kernel_A(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,KA) call RGW_phBSE_static_kernel_A(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,KA)
call RGW_phBSE_static_kernel_B(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,KB) if(.not.TDA) call RGW_phBSE_static_kernel_B(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,KB)
! Singlet manifold ! Singlet manifold
@ -129,8 +129,8 @@ subroutine RGW_phACFDT(exchange_kernel,doXBS,TDA_W,TDA,singlet,triplet,eta,nBas,
call phLR(TDA_W,nS,Aph,Bph,EcRPA,OmRPA,XpY_RPA,XmY_RPA) call phLR(TDA_W,nS,Aph,Bph,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
call RGW_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA) call RGW_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA)
call RGW_phBSE_static_kernel_A(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,OmRPA,rho_RPA,KA) call RGW_phBSE_static_kernel_A(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,OmRPA,rho_RPA,KA)
call RGW_phBSE_static_kernel_B(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,OmRPA,rho_RPA,KB) if(.not.TDA) call RGW_phBSE_static_kernel_B(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,OmRPA,rho_RPA,KB)
end if end if
@ -186,8 +186,8 @@ subroutine RGW_phACFDT(exchange_kernel,doXBS,TDA_W,TDA,singlet,triplet,eta,nBas,
call phLR(TDA_W,nS,Aph,Bph,EcRPA,OmRPA,XpY_RPA,XmY_RPA) call phLR(TDA_W,nS,Aph,Bph,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
call RGW_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA) call RGW_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA)
call RGW_phBSE_static_kernel_A(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,OmRPA,rho_RPA,KA) call RGW_phBSE_static_kernel_A(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,OmRPA,rho_RPA,KA)
call RGW_phBSE_static_kernel_B(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,OmRPA,rho_RPA,KB) if(.not.TDA) call RGW_phBSE_static_kernel_B(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,OmRPA,rho_RPA,KB)
end if end if

36
src/GW/UGW_phACFDT.f90
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@ -112,14 +112,14 @@ subroutine UGW_phACFDT(exchange_kernel,doXBS,TDA_W,TDA,spin_conserved,spin_flip,
allocate(OmRPA(nS_sc),XpY_RPA(nS_sc,nS_sc),XmY_RPA(nS_sc,nS_sc),rho_RPA(nBas,nBas,nS_sc,nspin)) allocate(OmRPA(nS_sc),XpY_RPA(nS_sc,nS_sc),XmY_RPA(nS_sc,nS_sc),rho_RPA(nBas,nBas,nS_sc,nspin))
allocate(Aph(nS_sc,nS_sc),Bph(nS_sc,nS_sc),KA(nS_sc,nS_sc),KB(nS_sc,nS_sc)) allocate(Aph(nS_sc,nS_sc),Bph(nS_sc,nS_sc),KA(nS_sc,nS_sc),KB(nS_sc,nS_sc))
call phULR_A(isp_W,dRPA_W,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,1d0,eW,ERI_aaaa,ERI_aabb,ERI_bbbb,Aph) call phULR_A(isp_W,dRPA_W,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,1d0,eW,ERI_aaaa,ERI_aabb,ERI_bbbb,Aph)
if(.not.TDA) call phULR_B(isp_W,dRPA_W,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,1d0,ERI_aaaa,ERI_aabb,ERI_bbbb,Bph) if(.not.TDA_W) call phULR_B(isp_W,dRPA_W,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,1d0,ERI_aaaa,ERI_aabb,ERI_bbbb,Bph)
call phULR(TDA_W,nS_aa,nS_bb,nS_sc,Aph,Bph,EcRPA,OmRPA,XpY_RPA,XmY_RPA) call phULR(TDA_W,nS_aa,nS_bb,nS_sc,Aph,Bph,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
call UGW_excitation_density(nBas,nC,nO,nR,nS_aa,nS_bb,nS_sc,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_RPA,rho_RPA) call UGW_excitation_density(nBas,nC,nO,nR,nS_aa,nS_bb,nS_sc,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_RPA,rho_RPA)
call UGW_phBSE_static_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0,OmRPA,rho_RPA,KA) call UGW_phBSE_static_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0,OmRPA,rho_RPA,KA)
call UGW_phBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0,OmRPA,rho_RPA,KB) if(.not.TDA) call UGW_phBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0,OmRPA,rho_RPA,KB)
! Spin-conserved manifold ! Spin-conserved manifold
@ -144,24 +144,24 @@ subroutine UGW_phACFDT(exchange_kernel,doXBS,TDA_W,TDA,spin_conserved,spin_flip,
if(doXBS) then if(doXBS) then
call phULR_A(isp_W,dRPA_W,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,lambda,eW,ERI_aaaa,ERI_aabb,ERI_bbbb,Aph) call phULR_A(isp_W,dRPA_W,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,lambda,eW,ERI_aaaa,ERI_aabb,ERI_bbbb,Aph)
if(.not.TDA) call phULR_B(isp_W,dRPA_W,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,lambda,ERI_aaaa,ERI_aabb,ERI_bbbb,Bph) if(.not.TDA_W) call phULR_B(isp_W,dRPA_W,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,lambda,ERI_aaaa,ERI_aabb,ERI_bbbb,Bph)
call phULR(TDA_W,nS_aa,nS_bb,nS_sc,Aph,Bph,EcRPA,OmRPA,XpY_RPA,XmY_RPA) call phULR(TDA_W,nS_aa,nS_bb,nS_sc,Aph,Bph,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
call UGW_excitation_density(nBas,nC,nO,nR,nS_aa,nS_bb,nS_sc,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_RPA,rho_RPA) call UGW_excitation_density(nBas,nC,nO,nR,nS_aa,nS_bb,nS_sc,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_RPA,rho_RPA)
call UGW_phBSE_static_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,lambda,OmRPA,rho_RPA,KA) call UGW_phBSE_static_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,lambda,OmRPA,rho_RPA,KA)
call UGW_phBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,lambda,OmRPA,rho_RPA,KB) if(.not.TDA) call UGW_phBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,lambda,OmRPA,rho_RPA,KB)
end if end if
call phULR_A(isp_W,dRPA,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,lambda,eW,ERI_aaaa,ERI_aabb,ERI_bbbb,Aph) call phULR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,lambda,eW,ERI_aaaa,ERI_aabb,ERI_bbbb,Aph)
if(.not.TDA) call phULR_B(isp_W,dRPA,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,lambda,ERI_aaaa,ERI_aabb,ERI_bbbb,Bph) if(.not.TDA) call phULR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,lambda,ERI_aaaa,ERI_aabb,ERI_bbbb,Bph)
Aph(:,:) = Aph(:,:) + KA(:,:) Aph(:,:) = Aph(:,:) + KA(:,:)
if(.not.TDA) Bph(:,:) = Bph(:,:) + KB(:,:) if(.not.TDA) Bph(:,:) = Bph(:,:) + KB(:,:)
call phULR(TDA_W,nS_aa,nS_bb,nS_sc,Aph,Bph,EcAC(ispin),OmRPA,XpY_RPA,XmY_RPA) call phULR(TDA,nS_aa,nS_bb,nS_sc,Aph,Bph,EcAC(ispin),Om,XpY,XmY)
call phUACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,nS_aa,nS_bb,nS_sc, & call phUACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,nS_aa,nS_bb,nS_sc, &
ERI_aaaa,ERI_aabb,ERI_bbbb,XpY,XmY,Ec(iAC,ispin)) ERI_aaaa,ERI_aabb,ERI_bbbb,XpY,XmY,Ec(iAC,ispin))
@ -208,24 +208,24 @@ subroutine UGW_phACFDT(exchange_kernel,doXBS,TDA_W,TDA,spin_conserved,spin_flip,
if(doXBS) then if(doXBS) then
call phULR_A(isp_W,dRPA_W,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,lambda,eW,ERI_aaaa,ERI_aabb,ERI_bbbb,Aph) call phULR_A(isp_W,dRPA_W,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,lambda,eW,ERI_aaaa,ERI_aabb,ERI_bbbb,Aph)
if(.not.TDA) call phULR_B(isp_W,dRPA_W,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,lambda,ERI_aaaa,ERI_aabb,ERI_bbbb,Bph) if(.not.TDA_W) call phULR_B(isp_W,dRPA_W,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,lambda,ERI_aaaa,ERI_aabb,ERI_bbbb,Bph)
call phULR(TDA_W,nS_aa,nS_bb,nS_sc,Aph,Bph,EcRPA,OmRPA,XpY_RPA,XmY_RPA) call phULR(TDA_W,nS_aa,nS_bb,nS_sc,Aph,Bph,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
call UGW_excitation_density(nBas,nC,nO,nR,nS_aa,nS_bb,nS_sc,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_RPA,rho_RPA) call UGW_excitation_density(nBas,nC,nO,nR,nS_aa,nS_bb,nS_sc,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_RPA,rho_RPA)
call UGW_phBSE_static_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,lambda,OmRPA,rho_RPA,KA) call UGW_phBSE_static_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,lambda,OmRPA,rho_RPA,KA)
call UGW_phBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,lambda,OmRPA,rho_RPA,KB) if(.not.TDA) call UGW_phBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,lambda,OmRPA,rho_RPA,KB)
end if end if
call phULR_A(isp_W,dRPA,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sf,lambda,eW,ERI_aaaa,ERI_aabb,ERI_bbbb,Aph) call phULR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sf,lambda,eW,ERI_aaaa,ERI_aabb,ERI_bbbb,Aph)
if(.not.TDA) call phULR_B(isp_W,dRPA,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sf,lambda,ERI_aaaa,ERI_aabb,ERI_bbbb,Bph) if(.not.TDA) call phULR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sf,lambda,ERI_aaaa,ERI_aabb,ERI_bbbb,Bph)
Aph(:,:) = Aph(:,:) + KA(:,:) Aph(:,:) = Aph(:,:) + KA(:,:)
if(.not.TDA) Bph(:,:) = Bph(:,:) + KB(:,:) if(.not.TDA) Bph(:,:) = Bph(:,:) + KB(:,:)
call phULR(TDA_W,nS_aa,nS_bb,nS_sf,Aph,Bph,EcAC(ispin),OmRPA,XpY_RPA,XmY_RPA) call phULR(TDA,nS_aa,nS_bb,nS_sf,Aph,Bph,EcAC(ispin),Om,XpY,XmY)
call phUACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,nS_ab,nS_ba,nS_sf, & call phUACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,nS_ab,nS_ba,nS_sf, &
ERI_aaaa,ERI_aabb,ERI_bbbb,XpY,XmY,Ec(iAC,ispin)) ERI_aaaa,ERI_aabb,ERI_bbbb,XpY,XmY,Ec(iAC,ispin))

8
src/GW/UGW_phBSE_static_kernel_A.f90
View File

@ -57,7 +57,7 @@ subroutine UGW_phBSE_static_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nSa,nSb,nSt,nS_s
chi = chi + rho(i,j,kc,1)*rho(a,b,kc,1)*Om(kc)/eps chi = chi + rho(i,j,kc,1)*rho(a,b,kc,1)*Om(kc)/eps
end do end do
KA(ia,jb) = KA(ia,jb) + 2d0*lambda*chi KA(ia,jb) = 2d0*lambda**2*chi
end do end do
end do end do
@ -81,7 +81,7 @@ subroutine UGW_phBSE_static_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nSa,nSb,nSt,nS_s
chi = chi + rho(i,j,kc,2)*rho(a,b,kc,2)*Om(kc)/eps chi = chi + rho(i,j,kc,2)*rho(a,b,kc,2)*Om(kc)/eps
end do end do
KA(nSa+ia,nSa+jb) = KA(nSa+ia,nSa+jb) + 2d0*lambda*chi KA(nSa+ia,nSa+jb) = 2d0*lambda**2*chi
end do end do
end do end do
@ -113,7 +113,7 @@ subroutine UGW_phBSE_static_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nSa,nSb,nSt,nS_s
chi = chi + rho(i,j,kc,1)*rho(a,b,kc,2)*Om(kc)/eps chi = chi + rho(i,j,kc,1)*rho(a,b,kc,2)*Om(kc)/eps
end do end do
KA(ia,jb) = KA(ia,jb) + 2d0*lambda*chi KA(ia,jb) = 2d0*lambda**2*chi
end do end do
end do end do
@ -137,7 +137,7 @@ subroutine UGW_phBSE_static_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nSa,nSb,nSt,nS_s
chi = chi + rho(i,j,kc,2)*rho(a,b,kc,1)*Om(kc)/eps chi = chi + rho(i,j,kc,2)*rho(a,b,kc,1)*Om(kc)/eps
end do end do
KA(nSa+ia,nSa+jb) = KA(nSa+ia,nSa+jb) + 2d0*lambda*chi KA(nSa+ia,nSa+jb) = 2d0*lambda**2*chi
end do end do
end do end do

8
src/GW/UGW_phBSE_static_kernel_B.f90
View File

@ -57,7 +57,7 @@ subroutine UGW_phBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nSa,nSb,nSt,nS_s
chi = chi + rho(i,b,kc,1)*rho(a,j,kc,1)*Om(kc)/eps chi = chi + rho(i,b,kc,1)*rho(a,j,kc,1)*Om(kc)/eps
end do end do
KB(ia,jb) = KB(ia,jb) + 2d0*lambda*chi KB(ia,jb) = 2d0*lambda**2*chi
end do end do
end do end do
@ -82,7 +82,7 @@ subroutine UGW_phBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nSa,nSb,nSt,nS_s
chi = chi + rho(i,b,kc,2)*rho(a,j,kc,2)*Om(kc)/eps chi = chi + rho(i,b,kc,2)*rho(a,j,kc,2)*Om(kc)/eps
end do end do
KB(nSa+ia,nSa+jb) = KB(nSa+ia,nSa+jb) + 2d0*lambda*chi KB(nSa+ia,nSa+jb) = 2d0*lambda**2*chi
end do end do
end do end do
@ -115,7 +115,7 @@ subroutine UGW_phBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nSa,nSb,nSt,nS_s
chi = chi + rho(i,b,kc,1)*rho(a,j,kc,2)*Om(kc)/eps chi = chi + rho(i,b,kc,1)*rho(a,j,kc,2)*Om(kc)/eps
end do end do
KB(ia,nSa+jb) = KB(ia,nSa+jb) + 2d0*lambda*chi KB(ia,nSa+jb) = 2d0*lambda**2*chi
end do end do
end do end do
@ -139,7 +139,7 @@ subroutine UGW_phBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nSa,nSb,nSt,nS_s
chi = chi + rho(i,b,kc,2)*rho(a,j,kc,1)*Om(kc)/eps chi = chi + rho(i,b,kc,2)*rho(a,j,kc,1)*Om(kc)/eps
end do end do
KB(nSa+ia,jb) = KB(nSa+ia,jb) + 2d0*lambda*chi KB(nSa+ia,jb) = 2d0*lambda**2*chi
end do end do
end do end do