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GW_ppBSE_static_kernel_C for ispin = 1
This commit is contained in:
Abdallah Ammar
parent
992e3dff4b
commit
bb4729192e
@ -66,6 +66,11 @@ subroutine GW_ppBSE(TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,
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double precision,intent(out) :: EcBSE(nspin)
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double precision :: t0, t1
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double precision :: tt0, tt1
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call wall_time(t0)
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!---------------------------------
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! Compute (singlet) RPA screening
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!---------------------------------
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@ -76,11 +81,25 @@ subroutine GW_ppBSE(TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,
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allocate(OmRPA(nS),XpY_RPA(nS,nS),XmY_RPA(nS,nS),rho_RPA(nBas,nBas,nS), &
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Aph(nS,nS),Bph(nS,nS))
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call phLR_A(isp_W,dRPA_W,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI,Aph)
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if(.not.TDA_W) call phLR_B(isp_W,dRPA_W,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph)
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call wall_time(tt0)
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call phLR_A(isp_W,dRPA_W,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI,Aph)
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call wall_time(tt1)
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write(*,'(A65,1X,F9.3,A8)') 'Wall time for phLR_A =',tt1-tt0,' seconds'
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call wall_time(tt0)
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if(.not.TDA_W) call phLR_B(isp_W,dRPA_W,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph)
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call wall_time(tt1)
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write(*,'(A65,1X,F9.3,A8)') 'Wall time for phLR_B =',tt1-tt0,' seconds'
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call wall_time(tt0)
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call phLR(TDA_W,nS,Aph,Bph,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
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call wall_time(tt1)
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write(*,'(A65,1X,F9.3,A8)') 'Wall time for phLR =',tt1-tt0,' seconds'
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call wall_time(tt0)
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call GW_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA)
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call wall_time(tt1)
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write(*,'(A65,1X,F9.3,A8)') 'Wall time for GW_excitation_density =',tt1-tt0,' seconds'
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deallocate(XpY_RPA,XmY_RPA,Aph,Bph)
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@ -108,32 +127,63 @@ subroutine GW_ppBSE(TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,
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! Compute BSE excitation energies
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if(.not.TDA) call GW_ppBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,ERI,OmRPA,rho_RPA,KB_sta)
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call GW_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nS,nVV,1d0,ERI,OmRPA,rho_RPA,KC_sta)
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call GW_ppBSE_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,1d0,ERI,OmRPA,rho_RPA,KD_sta)
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call wall_time(tt0)
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call GW_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nS,nVV,1d0,ERI,OmRPA,rho_RPA,KC_sta)
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call wall_time(tt1)
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write(*,'(A65,1X,F9.3,A8)') 'Wall time for GW_ppBSE_static_kernel_C =',tt1-tt0,' seconds'
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call wall_time(tt0)
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call GW_ppBSE_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,1d0,ERI,OmRPA,rho_RPA,KD_sta)
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call wall_time(tt1)
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write(*,'(A65,1X,F9.3,A8)') 'Wall time for GW_ppBSE_static_kernel_D =',tt1-tt0,' seconds'
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call wall_time(tt0)
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if(.not.TDA) call GW_ppBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,ERI,OmRPA,rho_RPA,KB_sta)
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call wall_time(tt1)
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write(*,'(A65,1X,F9.3,A8)') 'Wall time for GW_ppBSE_static_kernel_B =',tt1-tt0,' seconds'
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call wall_time(tt0)
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call ppLR_C(ispin,nBas,nC,nO,nV,nR,nVV,1d0,eGW,ERI,Cpp)
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call wall_time(tt1)
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write(*,'(A65,1X,F9.3,A8)') 'Wall time for ppLR_C =',tt1-tt0,' seconds'
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call wall_time(tt0)
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call ppLR_D(ispin,nBas,nC,nO,nV,nR,nOO,1d0,eGW,ERI,Dpp)
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call wall_time(tt1)
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write(*,'(A65,1X,F9.3,A8)') 'Wall time for ppLR_D =',tt1-tt0,' seconds'
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call wall_time(tt0)
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if(.not.TDA) call ppLR_B(ispin,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,Bpp)
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call ppLR_C(ispin,nBas,nC,nO,nV,nR,nVV,1d0,eGW,ERI,Cpp)
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call ppLR_D(ispin,nBas,nC,nO,nV,nR,nOO,1d0,eGW,ERI,Dpp)
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call wall_time(tt1)
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write(*,'(A65,1X,F9.3,A8)') 'Wall time for ppLR_B =',tt1-tt0,' seconds'
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Bpp(:,:) = Bpp(:,:) + KB_sta(:,:)
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Cpp(:,:) = Cpp(:,:) + KC_sta(:,:)
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Dpp(:,:) = Dpp(:,:) + KD_sta(:,:)
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call wall_time(tt0)
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call ppLR(TDA,nOO,nVV,Bpp,Cpp,Dpp,Om1,X1,Y1,Om2,X2,Y2,EcBSE(ispin))
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call wall_time(tt1)
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write(*,'(A65,1X,F9.3,A8)') 'Wall time for ppLR =',tt1-tt0,' seconds'
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call wall_time(tt0)
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call ppLR_transition_vectors(.true.,nBas,nC,nO,nV,nR,nOO,nVV,dipole_int,Om1,X1,Y1,Om2,X2,Y2)
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call wall_time(tt1)
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write(*,'(A65,1X,F9.3,A8)') 'Wall time for ppLR_transition_vectors =',tt1-tt0,' seconds'
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!----------------------------------------------------!
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! Compute the dynamical screening at the ppBSE level !
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!----------------------------------------------------!
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call wall_time(tt0)
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if(dBSE) &
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call GW_ppBSE_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,eW,eGW,ERI,dipole_int,OmRPA,rho_RPA, &
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Om1,X1,Y1,Om2,X2,Y2,KB_sta,KC_sta,KD_sta)
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write(*,*) "Deallocate not done"
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call wall_time(tt1)
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write(*,'(A65,1X,F9.3,A8)') 'Wall time for GW_ppBSE_dynamic_perturbation =',tt1-tt0,' seconds'
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deallocate(Om1,X1,Y1,Om2,X2,Y2,Bpp,Cpp,Dpp,KB_sta,KC_sta,KD_sta)
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write(*,*) "Deallocate done"
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end if
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!-------------------
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@ -160,33 +210,66 @@ subroutine GW_ppBSE(TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,
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! Compute BSE excitation energies
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call wall_time(tt0)
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call GW_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nS,nVV,1d0,ERI,OmRPA,rho_RPA,KC_sta)
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call wall_time(tt1)
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write(*,'(A65,1X,F9.3,A8)') 'Wall time for GW_ppBSE_static_kernel_C =',tt1-tt0,' seconds'
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call wall_time(tt0)
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call GW_ppBSE_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,1d0,ERI,OmRPA,rho_RPA,KD_sta)
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call wall_time(tt1)
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write(*,'(A65,1X,F9.3,A8)') 'Wall time for GW_ppBSE_static_kernel_D =',tt1-tt0,' seconds'
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call wall_time(tt0)
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if(.not.TDA) call GW_ppBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,ERI,OmRPA,rho_RPA,KB_sta)
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call GW_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nS,nVV,1d0,ERI,OmRPA,rho_RPA,KC_sta)
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call GW_ppBSE_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,1d0,ERI,OmRPA,rho_RPA,KD_sta)
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call wall_time(tt1)
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write(*,'(A65,1X,F9.3,A8)') 'Wall time for GW_ppBSE_static_kernel_B =',tt1-tt0,' seconds'
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call wall_time(tt0)
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call ppLR_C(ispin,nBas,nC,nO,nV,nR,nVV,1d0,eGW,ERI,Cpp)
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call wall_time(tt1)
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write(*,'(A65,1X,F9.3,A8)') 'Wall time for ppLR_C =',tt1-tt0,' seconds'
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call wall_time(tt0)
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call ppLR_D(ispin,nBas,nC,nO,nV,nR,nOO,1d0,eGW,ERI,Dpp)
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call wall_time(tt1)
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write(*,'(A65,1X,F9.3,A8)') 'Wall time for ppLR_D =',tt1-tt0,' seconds'
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call wall_time(tt0)
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if(.not.TDA) call ppLR_B(ispin,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,Bpp)
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call ppLR_C(ispin,nBas,nC,nO,nV,nR,nVV,1d0,eGW,ERI,Cpp)
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call ppLR_D(ispin,nBas,nC,nO,nV,nR,nOO,1d0,eGW,ERI,Dpp)
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call wall_time(tt1)
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write(*,'(A65,1X,F9.3,A8)') 'Wall time for ppLR_B =',tt1-tt0,' seconds'
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Bpp(:,:) = Bpp(:,:) + KB_sta(:,:)
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Cpp(:,:) = Cpp(:,:) + KC_sta(:,:)
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Dpp(:,:) = Dpp(:,:) + KD_sta(:,:)
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call wall_time(tt0)
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call ppLR(TDA,nOO,nVV,Bpp,Cpp,Dpp,Om1,X1,Y1,Om2,X2,Y2,EcBSE(ispin))
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call wall_time(tt1)
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write(*,'(A65,1X,F9.3,A8)') 'Wall time for ppLR =',tt1-tt0,' seconds'
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call wall_time(tt0)
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call ppLR_transition_vectors(.false.,nBas,nC,nO,nV,nR,nOO,nVV,dipole_int,Om1,X1,Y1,Om2,X2,Y2)
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call wall_time(tt1)
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write(*,'(A65,1X,F9.3,A8)') 'Wall time for ppLR_transition_vectors =',tt1-tt0,' seconds'
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!----------------------------------------------------!
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! Compute the dynamical screening at the ppBSE level !
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!----------------------------------------------------!
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call wall_time(tt0)
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if(dBSE) &
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call GW_ppBSE_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,eW,eGW,ERI,dipole_int,OmRPA,rho_RPA, &
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Om1,X1,Y1,Om2,X2,Y2,KB_sta,KC_sta,KD_sta)
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call wall_time(tt1)
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write(*,'(A65,1X,F9.3,A8)') 'Wall time for GW_ppBSE_dynamic_perturbation =',tt1-tt0,' seconds'
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deallocate(Om1,X1,Y1,Om2,X2,Y2,Bpp,Cpp,Dpp,KB_sta,KC_sta,KD_sta)
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end if
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call wall_time(t1)
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write(*,'(A65,1X,F9.3,A8)') 'Wall time for GW_ppBSE =',t1-t0,' seconds'
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end subroutine
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@ -26,44 +26,94 @@ subroutine GW_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nS,nVV,lambda,ERI
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double precision,external :: Kronecker_delta
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double precision :: chi
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double precision :: eps
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double precision :: tmp_ab, lambda4, eta2
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integer :: a,b,c,d,ab,cd,m
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integer :: a0, aa
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double precision, allocatable :: Om_tmp(:)
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! Output variables
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double precision,intent(out) :: KC(nVV,nVV)
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! Initialization
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KC(:,:) = 0d0
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!---------------!
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! Singlet block !
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!---------------!
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if(ispin == 1) then
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ab = 0
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do a=nO+1,nBas-nR
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do b=a,nBas-nR
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ab = ab + 1
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a0 = nBas - nR - nO
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lambda4 = 4.d0 * lambda
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eta2 = eta * eta
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allocate(Om_tmp(nS))
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!$OMP PARALLEL DEFAULT(NONE) PRIVATE(m) SHARED(nS, eta2, Om, Om_tmp)
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!$OMP DO
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do m = 1, nS
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Om_tmp(m) = Om(m) / (Om(m)*Om(m) + eta2)
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP PRIVATE(a, b, aa, ab, c, d, cd, m, tmp_ab) &
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!$OMP SHARED(nO, nBas, nR, nS, a0, lambda4, Om_tmp, rho, KC)
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!$OMP DO
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do a = nO+1, nBas-nR
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aa = a0 * (a - nO - 1) - (a - nO - 1) * (a - nO) / 2 - nO
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do b = a, nBas-nR
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ab = aa + b
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tmp_ab = lambda4
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if(a .eq. b) then
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tmp_ab = 0.7071067811865475d0 * lambda4
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endif
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cd = 0
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do c=nO+1,nBas-nR
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do d=c,nBas-nR
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do c = nO + 1, nBas-nR
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do d = c, nBas-nR
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cd = cd + 1
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chi = 0d0
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do m=1,nS
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eps = Om(m)**2 + eta**2
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chi = chi - rho(a,c,m)*rho(b,d,m)*Om(m)/eps &
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- rho(a,d,m)*rho(b,c,m)*Om(m)/eps
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end do
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KC(ab,cd) = 0d0
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do m = 1, nS
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KC(ab,cd) = KC(ab,cd) - rho(a,c,m) * rho(b,d,m) * Om_tmp(m) &
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- rho(a,d,m) * rho(b,c,m) * Om_tmp(m)
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end do
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KC(ab,cd) = 4d0*lambda*chi/sqrt((1d0 + Kronecker_delta(a,b))*(1d0 + Kronecker_delta(c,d)))
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KC(ab,cd) = tmp_ab * KC(ab,cd)
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if(c .eq. d) then
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KC(ab,cd) = 0.7071067811865475d0 * KC(ab,cd)
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endif
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enddo
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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end do
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end do
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end do
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end do
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! ab = 0
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! do a=nO+1,nBas-nR
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! do b=a,nBas-nR
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! ab = ab + 1
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! cd = 0
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! do c=nO+1,nBas-nR
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! do d=c,nBas-nR
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! cd = cd + 1
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!
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! chi = 0d0
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! do m=1,nS
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! eps = Om(m)**2 + eta**2
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! chi = chi - rho(a,c,m)*rho(b,d,m)*Om(m)/eps &
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! - rho(a,d,m)*rho(b,c,m)*Om(m)/eps
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! end do
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!
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! KC(ab,cd) = 4d0*lambda*chi/sqrt((1d0 + Kronecker_delta(a,b))*(1d0 + Kronecker_delta(c,d)))
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!
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! end do
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! end do
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! end do
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! end do
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end if
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@ -59,6 +59,11 @@ subroutine RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
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double precision,allocatable :: eGWlin(:)
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double precision,allocatable :: eGW(:)
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double precision :: t0, t1
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double precision :: tt0, tt1
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call wall_time(t0)
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! Output variables
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! Hello world
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@ -101,26 +106,48 @@ subroutine RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
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! Compute screening !
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!-------------------!
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call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI,Aph)
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call wall_time(tt0)
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call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI,Aph)
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call wall_time(tt1)
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write(*,'(A65,1X,F9.3,A8)') 'Wall time for phLR_A =',tt1-tt0,' seconds'
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call wall_time(tt0)
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if(.not.TDA_W) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph)
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call wall_time(tt1)
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write(*,'(A65,1X,F9.3,A8)') 'Wall time for phLR_B =',tt1-tt0,' seconds'
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call wall_time(tt0)
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call phLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY)
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call wall_time(tt1)
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write(*,'(A65,1X,F9.3,A8)') 'Wall time for phLR =',tt1-tt0,' seconds'
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||||
|
||||
call wall_time(tt0)
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||||
if(print_W) call print_excitation_energies('phRPA@RHF','singlet',nS,Om)
|
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call wall_time(tt1)
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Wall time for print_excitation_energies =',tt1-tt0,' seconds'
|
||||
|
||||
!--------------------------!
|
||||
! Compute spectral weights !
|
||||
!--------------------------!
|
||||
|
||||
call wall_time(tt0)
|
||||
call GW_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY,rho)
|
||||
call wall_time(tt1)
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Wall time for GW_excitation_density =',tt1-tt0,' seconds'
|
||||
|
||||
!------------------------!
|
||||
! Compute GW self-energy !
|
||||
!------------------------!
|
||||
|
||||
call wall_time(tt0)
|
||||
if(regularize) call GW_regularization(nBas,nC,nO,nV,nR,nS,eHF,Om,rho)
|
||||
call wall_time(tt1)
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Wall time for GW_regularization =',tt1-tt0,' seconds'
|
||||
|
||||
call wall_time(tt0)
|
||||
call GW_self_energy_diag(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho,EcGM,SigC,Z)
|
||||
call wall_time(tt1)
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Wall time for GW_self_energy_diag =',tt1-tt0,' seconds'
|
||||
|
||||
!-----------------------------------!
|
||||
! Solve the quasi-particle equation !
|
||||
@ -128,6 +155,7 @@ subroutine RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
|
||||
|
||||
! Linearized or graphical solution?
|
||||
|
||||
call wall_time(tt0)
|
||||
eGWlin(:) = eHF(:) + Z(:)*SigC(:)
|
||||
|
||||
if(linearize) then
|
||||
@ -145,6 +173,8 @@ subroutine RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
|
||||
call GW_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho,eGWlin,eHF,eGW,Z)
|
||||
|
||||
end if
|
||||
call wall_time(tt1)
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Wall time for QP =',tt1-tt0,' seconds'
|
||||
|
||||
! Plot self-energy, renormalization factor, and spectral function
|
||||
|
||||
@ -158,19 +188,33 @@ subroutine RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
|
||||
|
||||
! Compute the RPA correlation energy
|
||||
|
||||
call wall_time(tt0)
|
||||
call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI,Aph)
|
||||
if(.not.TDA_W) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph)
|
||||
call wall_time(tt1)
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Wall time for phLR_A =',tt1-tt0,' seconds'
|
||||
|
||||
call wall_time(tt0)
|
||||
if(.not.TDA_W) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph)
|
||||
call wall_time(tt1)
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Wall time for phLR_B =',tt1-tt0,' seconds'
|
||||
|
||||
call wall_time(tt0)
|
||||
call phLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY)
|
||||
call wall_time(tt1)
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Wall time for phLR =',tt1-tt0,' seconds'
|
||||
|
||||
!--------------!
|
||||
! Dump results !
|
||||
!--------------!
|
||||
|
||||
call wall_time(tt0)
|
||||
call print_RG0W0(nBas,nO,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA,EcGM)
|
||||
call wall_time(tt1)
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Wall time for print_RG0W0 =',tt1-tt0,' seconds'
|
||||
|
||||
! Perform BSE calculation
|
||||
|
||||
call wall_time(tt0)
|
||||
if(dophBSE) then
|
||||
|
||||
call GW_phBSE(dophBSE2,TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGW,EcBSE)
|
||||
@ -221,7 +265,10 @@ subroutine RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
|
||||
end if
|
||||
|
||||
end if
|
||||
call wall_time(tt1)
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Wall time for phBSE =',tt1-tt0,' seconds'
|
||||
|
||||
call wall_time(tt0)
|
||||
if(doppBSE) then
|
||||
|
||||
call GW_ppBSE(TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGW,EcBSE)
|
||||
@ -238,6 +285,8 @@ subroutine RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
call wall_time(tt1)
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Wall time for ppBSE =',tt1-tt0,' seconds'
|
||||
|
||||
! end if
|
||||
|
||||
@ -251,4 +300,7 @@ subroutine RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
|
||||
|
||||
end if
|
||||
|
||||
call wall_time(t1)
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Wall time for RG0W0 =',t1-t0,' seconds'
|
||||
|
||||
end subroutine
|
||||
|
||||
Loading…
Reference in New Issue
Block a user