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https://github.com/pfloos/quack
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cleanup in RG0W0
This commit is contained in:
Pierre-Francois Loos
parent
e2617c1113
commit
65ba14706c
@ -41,9 +41,11 @@ subroutine RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
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! Local variables
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logical :: print_W = .true.
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logical :: dRPA
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integer :: ispin
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logical :: print_W = .true.
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logical :: plot_self = .false.
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logical :: dRPA_W
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integer :: isp_W
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double precision :: lambda
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double precision :: EcRPA
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double precision :: EcBSE(nspin)
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double precision :: EcGM
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@ -72,27 +74,18 @@ subroutine RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
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! Initialization
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dRPA = .true.
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EcRPA = 0d0
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lambda = 1d0
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! TDA for W
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! Spin manifold and TDA for dynamical screening
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isp_W = 1
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dRPA_W = .true.
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if(TDA_W) then
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write(*,*) 'Tamm-Dancoff approximation for dynamic screening!'
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write(*,*) 'Tamm-Dancoff approximation for dynamical screening!'
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write(*,*)
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end if
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! TDA
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if(TDA) then
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write(*,*) 'Tamm-Dancoff approximation activated!'
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write(*,*)
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end if
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! Spin manifold
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ispin = 1
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! Memory allocation
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allocate(Aph(nS,nS),Bph(nS,nS),SigC(nBas),Z(nBas),Om(nS),XpY(nS,nS),XmY(nS,nS),rho(nBas,nBas,nS), &
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@ -102,8 +95,8 @@ 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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if(.not.TDA_W) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph)
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call phLR_A(isp_W,dRPA_W,nBas,nC,nO,nV,nR,nS,lambda,eHF,ERI,Aph)
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if(.not.TDA_W) call phLR_B(isp_W,dRPA_W,nBas,nC,nO,nV,nR,nS,lambda,ERI,Bph)
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call phLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY)
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@ -149,7 +142,7 @@ subroutine RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
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! Plot self-energy, renormalization factor, and spectral function
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! call RGW_plot_self_energy(nBas,eta,nC,nO,nV,nR,nS,eHF,eHF,Om,rho)
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if(plot_self) call RGW_plot_self_energy(nBas,eta,nC,nO,nV,nR,nS,eHF,eHF,Om,rho)
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!--------------------!
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! Cumulant expansion !
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@ -159,8 +152,8 @@ subroutine RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
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! Compute the RPA correlation energy
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call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI,Aph)
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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 phLR_A(isp_W,dRPA_W,nBas,nC,nO,nV,nR,nS,lambda,eGW,ERI,Aph)
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if(.not.TDA_W) call phLR_B(isp_W,dRPA_W,nBas,nC,nO,nV,nR,nS,lambda,ERI,Bph)
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call phLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY)
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@ -174,14 +167,8 @@ subroutine RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
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if(dophBSE) then
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call RGW_phBSE(dophBSE2,TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGW,EcBSE)
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if(exchange_kernel) then
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EcBSE(1) = 0.5d0*EcBSE(1)
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EcBSE(2) = 1.5d0*EcBSE(2)
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end if
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call RGW_phBSE(dophBSE2,exchange_kernel,TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta, &
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nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGW,EcBSE)
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write(*,*)
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write(*,*)'-------------------------------------------------------------------------------'
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@ -201,13 +188,6 @@ subroutine RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
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write(*,*) '-------------------------------------------------------------'
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write(*,*)
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if(doXBS) then
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write(*,*) '*** scaled screening version (XBS) ***'
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write(*,*)
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end if
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call RGW_phACFDT(exchange_kernel,doXBS,TDA_W,TDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,eHF,eGW,EcBSE)
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write(*,*)
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@ -227,8 +207,6 @@ subroutine RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
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call RGW_ppBSE(TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGW,EcBSE)
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EcBSE(2) = 3d0*EcBSE(2)
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write(*,*)
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0W0@RHF correlation energy (singlet) = ',EcBSE(1),' au'
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@ -239,8 +217,6 @@ subroutine RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
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write(*,*)
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end if
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! end if
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! Testing zone
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@ -60,6 +60,15 @@ subroutine RGW_phACFDT(exchange_kernel,doXBS,TDA_W,TDA,singlet,triplet,eta,nBas,
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allocate(Aph(nS,nS),Bph(nS,nS),KA(nS,nS),KB(nS,nS),OmRPA(nS),XpY_RPA(nS,nS),XmY_RPA(nS,nS), &
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rho_RPA(nBas,nBas,nS),Om(nS),XpY(nS,nS),XmY(nS,nS))
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! eXtended BSE
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if(doXBS) then
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write(*,*) '*** scaled screening version (XBS) ***'
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write(*,*)
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end if
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! Antisymmetrized kernel version
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if(exchange_kernel) then
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@ -1,4 +1,5 @@
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subroutine RGW_phBSE(dophBSE2,TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eW,eGW,EcBSE)
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subroutine RGW_phBSE(dophBSE2,exchange_kernel,TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta, &
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nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eW,eGW,EcBSE)
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! Compute the Bethe-Salpeter excitation energies
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@ -8,6 +9,7 @@ subroutine RGW_phBSE(dophBSE2,TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO
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! Input variables
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logical,intent(in) :: dophBSE2
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logical,intent(in) :: exchange_kernel
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logical,intent(in) :: TDA_W
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logical,intent(in) :: TDA
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logical,intent(in) :: dBSE
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@ -63,6 +65,10 @@ subroutine RGW_phBSE(dophBSE2,TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO
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Aph(nS,nS),Bph(nS,nS),KA_sta(nS,nS),KB_sta(nS,nS), &
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OmBSE(nS),XpY_BSE(nS,nS),XmY_BSE(nS,nS))
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! Initialization
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EcBSE(:) = 0d0
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!---------------------------------
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! Compute (singlet) RPA screening
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!---------------------------------
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@ -79,6 +85,15 @@ subroutine RGW_phBSE(dophBSE2,TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO
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call RGW_phBSE_static_kernel_A(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,KA_sta)
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call RGW_phBSE_static_kernel_B(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,KB_sta)
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!-----!
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! TDA !
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!-----!
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if(TDA) then
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write(*,*) 'Tamm-Dancoff approximation activated in phBSE!'
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write(*,*)
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end if
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!-------------------
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! Singlet manifold
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!-------------------
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@ -86,7 +101,6 @@ subroutine RGW_phBSE(dophBSE2,TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO
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if(singlet) then
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ispin = 1
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EcBSE(ispin) = 0d0
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! Compute BSE excitation energies
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@ -143,7 +157,6 @@ subroutine RGW_phBSE(dophBSE2,TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO
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if(triplet) then
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ispin = 2
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EcBSE(ispin) = 0d0
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! Compute BSE excitation energies
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@ -168,4 +181,14 @@ subroutine RGW_phBSE(dophBSE2,TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO
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end if
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! Scale properly correlation energy if exchange is included in interaction kernel
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if(exchange_kernel) then
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EcBSE(1) = 0.5d0*EcBSE(1)
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EcBSE(2) = 1.5d0*EcBSE(2)
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end if
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end subroutine
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@ -180,6 +180,8 @@ subroutine RGW_ppBSE(TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS
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call ppLR(TDA,nOO,nVV,Bpp,Cpp,Dpp,Om1,X1,Y1,Om2,X2,Y2,EcBSE(ispin))
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EcBSE(ispin) = 3d0*EcBSE(ispin)
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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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!----------------------------------------------------!
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@ -33,7 +33,8 @@ subroutine SRG_qsRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS
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double precision,intent(in) :: rNuc(nNuc,ncart)
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double precision,intent(in) :: ENuc
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integer,intent(in) :: nBas, nOrb
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integer,intent(in) :: nBas
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integer,intent(in) :: nOrb
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integer,intent(in) :: nC
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integer,intent(in) :: nO
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integer,intent(in) :: nV
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@ -74,7 +75,7 @@ subroutine SRG_qsRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS
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double precision,external :: trace_matrix
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double precision :: dipole(ncart)
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logical :: dRPA = .true.
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logical :: dRPA_W = .true.
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logical :: print_W = .true.
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double precision,allocatable :: error_diis(:,:)
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double precision,allocatable :: F_diis(:,:)
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@ -124,13 +125,6 @@ subroutine SRG_qsRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS
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write(*,*)
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end if
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! TDA
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if(TDA) then
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write(*,*) 'Tamm-Dancoff approximation activated!'
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write(*,*)
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end if
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! Memory allocation
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allocate(eGW(nOrb))
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@ -212,8 +206,8 @@ subroutine SRG_qsRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS
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call wall_time(tlr1)
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call phLR_A(ispin,dRPA,nOrb,nC,nO,nV,nR,nS,1d0,eGW,ERI_MO,Aph)
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if(.not.TDA_W) call phLR_B(ispin,dRPA,nOrb,nC,nO,nV,nR,nS,1d0,ERI_MO,Bph)
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call phLR_A(ispin,dRPA_W,nOrb,nC,nO,nV,nR,nS,1d0,eGW,ERI_MO,Aph)
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if(.not.TDA_W) call phLR_B(ispin,dRPA_W,nOrb,nC,nO,nV,nR,nS,1d0,ERI_MO,Bph)
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call phLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY)
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@ -344,21 +338,14 @@ subroutine SRG_qsRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS
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! Deallocate memory
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deallocate(c, cp, P, F, Fp, J, K, SigC, Z, Om, XpY, XmY, rho, error, error_diis, F_diis)
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deallocate(c,cp,P,F,Fp,J,K,SigC,Z,Om,XpY,XmY,rho,error,error_diis,F_diis)
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! Perform BSE calculation
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if(BSE) then
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call RGW_phBSE(BSE2, TDA_W, TDA, dBSE, dTDA, singlet, triplet, eta, nOrb, &
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nC, nO, nV, nR, nS, ERI_MO, dipole_int_MO, eGW, eGW, EcBSE)
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if(exchange_kernel) then
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EcBSE(1) = 0.5d0*EcBSE(1)
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EcBSE(2) = 1.5d0*EcBSE(2)
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end if
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call RGW_phBSE(BSE2,exchange_kernel,TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nOrb,&
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nC,nO,nV,nR,nS,ERI_MO,dipole_int_MO,eGW,eGW,EcBSE)
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write(*,*)
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write(*,*)'-------------------------------------------------------------------------------'
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@ -82,13 +82,6 @@ subroutine evRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop
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write(*,*)
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end if
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! TDA
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if(TDA) then
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write(*,*) 'Tamm-Dancoff approximation activated!'
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write(*,*)
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end if
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! Linear mixing
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linear_mixing = .false.
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@ -221,14 +214,8 @@ subroutine evRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop
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if(dophBSE) then
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call RGW_phBSE(dophBSE2,TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGW,eGW,EcBSE)
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if(exchange_kernel) then
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EcBSE(1) = 0.5d0*EcBSE(1)
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EcBSE(2) = 1.5d0*EcBSE(2)
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end if
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call RGW_phBSE(dophBSE2,exchange_kernel,TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta, &
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nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGW,eGW,EcBSE)
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write(*,*)
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write(*,*)'-------------------------------------------------------------------------------'
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@ -243,18 +230,11 @@ subroutine evRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop
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if(doACFDT) then
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write(*,*) '------------------------------------------------------'
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write(*,*) 'Adiabatic connection version of BSE correlation energy'
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write(*,*) '------------------------------------------------------'
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write(*,*) '-----------------------------------------------------------'
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write(*,*) 'Adiabatic connection version of BSE@evGW correlation energy'
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write(*,*) '-----------------------------------------------------------'
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write(*,*)
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if(doXBS) then
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write(*,*) '*** scaled screening version (XBS) ***'
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write(*,*)
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end if
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call RGW_phACFDT(exchange_kernel,doXBS,TDA_W,TDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,eGW,eGW,EcBSE)
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write(*,*)
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@ -274,8 +254,6 @@ subroutine evRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop
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call RGW_ppBSE(TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGW,EcBSE)
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EcBSE(2) = 3d0*EcBSE(2)
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write(*,*)
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@evGW@RHF correlation energy (singlet) = ',EcBSE(1),' au'
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116
src/GW/qsRGW.f90
116
src/GW/qsRGW.f90
@ -1,10 +1,7 @@
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! ---
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subroutine qsRGW(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, doXBS, dophBSE, dophBSE2, &
|
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TDA_W, TDA, dBSE, dTDA, doppBSE, singlet, triplet, eta, regularize, nNuc, ZNuc, rNuc, &
|
||||
ENuc, nBas, nOrb, nC, nO, nV, nR, nS, ERHF, S, X, T, V, Hc, ERI_AO, &
|
||||
ERI_MO, dipole_int_AO, dipole_int_MO, PHF, cHF, eHF)
|
||||
subroutine qsRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2, &
|
||||
TDA_W,TDA,dBSE,dTDA,doppBSE,singlet,triplet,eta,regularize,nNuc,ZNuc,rNuc, &
|
||||
ENuc,nBas,nOrb,nC,nO,nV,nR,nS,ERHF,S,X,T,V,Hc,ERI_AO, &
|
||||
ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF)
|
||||
|
||||
! Perform a quasiparticle self-consistent GW calculation
|
||||
|
||||
@ -38,7 +35,8 @@ subroutine qsRGW(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, doX
|
||||
double precision,intent(in) :: rNuc(nNuc,ncart)
|
||||
double precision,intent(in) :: ENuc
|
||||
|
||||
integer,intent(in) :: nBas, nOrb
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nOrb
|
||||
integer,intent(in) :: nC
|
||||
integer,intent(in) :: nO
|
||||
integer,intent(in) :: nV
|
||||
@ -78,7 +76,7 @@ subroutine qsRGW(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, doX
|
||||
double precision,external :: trace_matrix
|
||||
double precision :: dipole(ncart)
|
||||
|
||||
logical :: dRPA = .true.
|
||||
logical :: dRPA_W = .true.
|
||||
logical :: print_W = .false.
|
||||
double precision,allocatable :: err_diis(:,:)
|
||||
double precision,allocatable :: F_diis(:,:)
|
||||
@ -125,13 +123,6 @@ subroutine qsRGW(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, doX
|
||||
write(*,*)
|
||||
end if
|
||||
|
||||
! TDA
|
||||
|
||||
if(TDA) then
|
||||
write(*,*) 'Tamm-Dancoff approximation activated!'
|
||||
write(*,*)
|
||||
end if
|
||||
|
||||
! Memory allocation
|
||||
|
||||
allocate(eGW(nOrb))
|
||||
@ -185,68 +176,68 @@ subroutine qsRGW(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, doX
|
||||
|
||||
! Build Hartree-exchange matrix
|
||||
|
||||
call Hartree_matrix_AO_basis(nBas, P, ERI_AO, J)
|
||||
call exchange_matrix_AO_basis(nBas, P, ERI_AO, K)
|
||||
call Hartree_matrix_AO_basis(nBas,P,ERI_AO,J)
|
||||
call exchange_matrix_AO_basis(nBas,P,ERI_AO,K)
|
||||
|
||||
! AO to MO transformation of two-electron integrals
|
||||
|
||||
do ixyz = 1, ncart
|
||||
call AOtoMO(nBas, nOrb, c, dipole_int_AO(1,1,ixyz), dipole_int_MO(1,1,ixyz))
|
||||
do ixyz=1,ncart
|
||||
call AOtoMO(nBas,nOrb,c,dipole_int_AO(1,1,ixyz),dipole_int_MO(1,1,ixyz))
|
||||
end do
|
||||
|
||||
call AOtoMO_ERI_RHF(nBas, nOrb, c, ERI_AO, ERI_MO)
|
||||
call AOtoMO_ERI_RHF(nBas,nOrb,c,ERI_AO,ERI_MO)
|
||||
|
||||
! Compute linear response
|
||||
|
||||
call phLR_A(ispin, dRPA, nOrb, nC, nO, nV, nR, nS, 1d0, eGW, ERI_MO, Aph)
|
||||
if(.not.TDA_W) call phLR_B(ispin, dRPA, nOrb, nC, nO, nV, nR, nS, 1d0, ERI_MO, Bph)
|
||||
call phLR_A(ispin,dRPA_W,nOrb,nC,nO,nV,nR,nS,1d0,eGW,ERI_MO,Aph)
|
||||
if(.not.TDA_W) call phLR_B(ispin,dRPA_W,nOrb,nC,nO,nV,nR,nS,1d0,ERI_MO,Bph)
|
||||
|
||||
call phLR(TDA_W, nS, Aph, Bph, EcRPA, Om, XpY, XmY)
|
||||
call phLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY)
|
||||
if(print_W) call print_excitation_energies('phRPA@GW@RHF','singlet',nS,Om)
|
||||
|
||||
! Compute correlation part of the self-energy
|
||||
|
||||
call RGW_excitation_density(nOrb, nC, nO, nR, nS, ERI_MO, XpY, rho)
|
||||
call RGW_excitation_density(nOrb,nC,nO,nR,nS,ERI_MO,XpY,rho)
|
||||
|
||||
if(regularize) call GW_regularization(nOrb, nC, nO, nV, nR, nS, eGW, Om, rho)
|
||||
if(regularize) call GW_regularization(nOrb,nC,nO,nV,nR,nS,eGW,Om,rho)
|
||||
|
||||
call RGW_self_energy(eta, nOrb, nC, nO, nV, nR, nS, eGW, Om, rho, EcGM, SigC, Z)
|
||||
call RGW_self_energy(eta,nOrb,nC,nO,nV,nR,nS,eGW,Om,rho,EcGM,SigC,Z)
|
||||
|
||||
! Make correlation self-energy Hermitian and transform it back to AO basis
|
||||
|
||||
SigC = 0.5d0*(SigC + transpose(SigC))
|
||||
|
||||
call MOtoAO(nBas, nOrb, S, c, SigC, SigCp)
|
||||
call MOtoAO(nBas,nOrb,S,c,SigC,SigCp)
|
||||
|
||||
! Solve the quasi-particle equation
|
||||
|
||||
F(:,:) = Hc(:,:) + J(:,:) + 0.5d0*K(:,:) + SigCp(:,:)
|
||||
if(nBas .ne. nOrb) then
|
||||
call AOtoMO(nBas, nOrb, c(1,1), F(1,1), Fp(1,1))
|
||||
call MOtoAO(nBas, nOrb, S(1,1), c(1,1), Fp(1,1), F(1,1))
|
||||
call AOtoMO(nBas,nOrb,c(1,1),F(1,1),Fp(1,1))
|
||||
call MOtoAO(nBas,nOrb,S(1,1),c(1,1),Fp(1,1),F(1,1))
|
||||
endif
|
||||
|
||||
! Compute commutator and convergence criteria
|
||||
|
||||
err = matmul(F, matmul(P, S)) - matmul(matmul(S, P), F)
|
||||
err = matmul(F,matmul(P,S)) - matmul(matmul(S,P),F)
|
||||
|
||||
if(nSCF > 1) Conv = maxval(abs(err))
|
||||
|
||||
! Kinetic energy
|
||||
|
||||
ET = trace_matrix(nBas, matmul(P, T))
|
||||
ET = trace_matrix(nBas,matmul(P,T))
|
||||
|
||||
! Potential energy
|
||||
|
||||
EV = trace_matrix(nBas, matmul(P, V))
|
||||
EV = trace_matrix(nBas,matmul(P,V))
|
||||
|
||||
! Hartree energy
|
||||
|
||||
EJ = 0.5d0*trace_matrix(nBas, matmul(P, J))
|
||||
EJ = 0.5d0*trace_matrix(nBas,matmul(P,J))
|
||||
|
||||
! Exchange energy
|
||||
|
||||
EK = 0.25d0*trace_matrix(nBas, matmul(P, K))
|
||||
EK = 0.25d0*trace_matrix(nBas,matmul(P,K))
|
||||
|
||||
! Total energy
|
||||
|
||||
@ -264,29 +255,29 @@ subroutine qsRGW(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, doX
|
||||
! Diagonalize Hamiltonian in AO basis
|
||||
|
||||
if(nBas .eq. nOrb) then
|
||||
Fp = matmul(transpose(X), matmul(F, X))
|
||||
Fp = matmul(transpose(X),matmul(F,X))
|
||||
cp(:,:) = Fp(:,:)
|
||||
call diagonalize_matrix(nOrb, cp, eGW)
|
||||
c = matmul(X, cp)
|
||||
call diagonalize_matrix(nOrb,cp,eGW)
|
||||
c = matmul(X,cp)
|
||||
else
|
||||
Fp = matmul(transpose(c), matmul(F, c))
|
||||
Fp = matmul(transpose(c),matmul(F,c))
|
||||
cp(:,:) = Fp(:,:)
|
||||
call diagonalize_matrix(nOrb, cp, eGW)
|
||||
c = matmul(c, cp)
|
||||
call diagonalize_matrix(nOrb,cp,eGW)
|
||||
c = matmul(c,cp)
|
||||
endif
|
||||
|
||||
|
||||
call AOtoMO(nBas, nOrb, c, SigCp, SigC)
|
||||
call AOtoMO(nBas,nOrb,c,SigCp,SigC)
|
||||
|
||||
! Density matrix
|
||||
|
||||
P(:,:) = 2d0*matmul(c(:,1:nO), transpose(c(:,1:nO)))
|
||||
P(:,:) = 2d0*matmul(c(:,1:nO),transpose(c(:,1:nO)))
|
||||
|
||||
! Print results
|
||||
|
||||
call dipole_moment(nBas, P, nNuc, ZNuc, rNuc, dipole_int_AO, dipole)
|
||||
call print_qsRGW(nBas, nOrb, nO, nSCF, Conv, thresh, eHF, eGW, c, SigC, Z, &
|
||||
ENuc, ET, EV, EJ, EK, EcGM, EcRPA, EqsGW, dipole)
|
||||
call dipole_moment(nBas,P,nNuc,ZNuc,rNuc,dipole_int_AO,dipole)
|
||||
call print_qsRGW(nBas,nOrb,nO,nSCF,Conv,thresh,eHF,eGW,c,SigC,Z, &
|
||||
ENuc,ET,EV,EJ,EK,EcGM,EcRPA,EqsGW,dipole)
|
||||
|
||||
end do
|
||||
!------------------------------------------------------------------------
|
||||
@ -303,28 +294,21 @@ subroutine qsRGW(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, doX
|
||||
write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
|
||||
write(*,*)
|
||||
|
||||
deallocate(c, cp, P, F, Fp, J, K, SigC, SigCp, Z, Om, XpY, XmY, rho, err, err_diis, F_diis)
|
||||
deallocate(c,cp,P,F,Fp,J,K,SigC,SigCp,Z,Om,XpY,XmY,rho,err,err_diis,F_diis)
|
||||
stop
|
||||
|
||||
end if
|
||||
|
||||
! Deallocate memory
|
||||
|
||||
deallocate(c, cp, P, F, Fp, J, K, SigC, SigCp, Z, Om, XpY, XmY, rho, err, err_diis, F_diis)
|
||||
deallocate(c,cp,P,F,Fp,J,K,SigC,SigCp,Z,Om,XpY,XmY,rho,err,err_diis,F_diis)
|
||||
|
||||
! Perform BSE calculation
|
||||
|
||||
if(dophBSE) then
|
||||
|
||||
call RGW_phBSE(dophBSE2, TDA_W, TDA, dBSE, dTDA, singlet, triplet, eta, &
|
||||
nOrb, nC, nO, nV, nR, nS, ERI_MO, dipole_int_MO, eGW, eGW, EcBSE)
|
||||
|
||||
if(exchange_kernel) then
|
||||
|
||||
EcBSE(1) = 0.5d0*EcBSE(1)
|
||||
EcBSE(2) = 1.5d0*EcBSE(2)
|
||||
|
||||
end if
|
||||
call RGW_phBSE(dophBSE2,exchange_kernel,TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta, &
|
||||
nOrb,nC,nO,nV,nR,nS,ERI_MO,dipole_int_MO,eGW,eGW,EcBSE)
|
||||
|
||||
write(*,*)
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
@ -339,18 +323,11 @@ subroutine qsRGW(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, doX
|
||||
|
||||
if(doACFDT) then
|
||||
|
||||
write(*,*) '------------------------------------------------------'
|
||||
write(*,*) 'Adiabatic connection version of BSE correlation energy'
|
||||
write(*,*) '------------------------------------------------------'
|
||||
write(*,*) '-----------------------------------------------------------'
|
||||
write(*,*) 'Adiabatic connection version of BSE@qsGW correlation energy'
|
||||
write(*,*) '-----------------------------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
if(doXBS) then
|
||||
|
||||
write(*,*) '*** scaled screening version (XBS) ***'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
||||
call RGW_phACFDT(exchange_kernel,doXBS,TDA_W,TDA,singlet,triplet,eta,nOrb,nC,nO,nV,nR,nS,ERI_MO,eGW,eGW,EcBSE)
|
||||
|
||||
write(*,*)
|
||||
@ -368,10 +345,7 @@ subroutine qsRGW(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, doX
|
||||
|
||||
if(doppBSE) then
|
||||
|
||||
call RGW_ppBSE(TDA_W, TDA, dBSE, dTDA, singlet, triplet, eta, nOrb, &
|
||||
nC, nO, nV, nR, nS, ERI_MO, dipole_int_MO, eHF, eGW, EcBSE)
|
||||
|
||||
EcBSE(2) = 3d0*EcBSE(2)
|
||||
call RGW_ppBSE(TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nOrb,nC,nO,nV,nR,nS,ERI_MO,dipole_int_MO,eHF,eGW,EcBSE)
|
||||
|
||||
write(*,*)
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
|
||||
Loading…
Reference in New Issue
Block a user