diff --git a/src/GF/GG0F2.f90 b/src/GF/GG0F2.f90 index 562ee85..2e3ee7b 100644 --- a/src/GF/GG0F2.f90 +++ b/src/GF/GG0F2.f90 @@ -74,7 +74,7 @@ subroutine GG0F2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,linearize,eta,regularize, else - write(*,*) ' *** Quasiparticle energies obtained by root search (experimental) *** ' + write(*,*) ' *** Quasiparticle energies obtained by root search *** ' write(*,*) call GGF2_QP_graph(eta,nBas,nC,nO,nV,nR,eHF,ERI,eGFlin,eHF,eGF,Z) diff --git a/src/GF/RG0F2.f90 b/src/GF/RG0F2.f90 index dbce318..7cb3c40 100644 --- a/src/GF/RG0F2.f90 +++ b/src/GF/RG0F2.f90 @@ -75,7 +75,7 @@ subroutine RG0F2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,triplet,linearize, else - write(*,*) ' *** Quasiparticle energies obtained by root search (experimental) *** ' + write(*,*) ' *** Quasiparticle energies obtained by root search *** ' write(*,*) call GF2_QP_graph(eta,nBas,nC,nO,nV,nR,eHF,ERI,eGFlin,eHF,eGF,Z) diff --git a/src/GW/ufG0W0.f90 b/src/GW/ufG0W0.f90 index 7536f34..e222a2a 100644 --- a/src/GW/ufG0W0.f90 +++ b/src/GW/ufG0W0.f90 @@ -49,6 +49,8 @@ subroutine ufG0W0(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF) double precision,parameter :: cutoff1 = 0.01d0 double precision,parameter :: cutoff2 = 0.01d0 + double precision :: start_timing,end_timing,timing + ! Output variables ! Hello world @@ -76,359 +78,390 @@ subroutine ufG0W0(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF) H(:,:) = 0d0 -!!! Compute only the HOMO !!! +!-------------------------! +! Main loop over orbitals ! +!-------------------------! - p = nO + do p=nO,nO - if (TDA_W) then + if (TDA_W) then + + ! TDA for W + + write(*,*) 'Tamm-Dancoff approximation actived!' + write(*,*) + + !---------------------------! + ! Compute GW supermatrix ! + !---------------------------! + ! ! + ! | F V2h1p V2p1h | ! + ! | | ! + ! H = | V2h1p C2h1p 0 | ! + ! | | ! + ! | V2p1h 0 C2p1h | ! + ! ! + !---------------------------! + + call wall_time(start_timing) - ! TDA for W - - write(*,*) 'Tamm-Dancoff approximation actived!' - write(*,*) - - !---------------------------! - ! Compute GW supermatrix ! - !---------------------------! - ! ! - ! | F V2h1p V2p1h | ! - ! | | ! - ! H = | V2h1p C2h1p 0 | ! - ! | | ! - ! | V2p1h 0 C2p1h | ! - ! ! - !---------------------------! - - !---------! - ! Block F ! - !---------! - - H(1,1) = eHF(p) - - !-------------! - ! Block V2h1p ! - !-------------! - - ija = 0 - do i=nC+1,nO - do j=nC+1,nO - do a=nO+1,nBas-nR - ija = ija + 1 - - H(1 ,1+ija) = sqrt(2d0)*ERI(p,a,i,j) - H(1+ija,1 ) = sqrt(2d0)*ERI(p,a,i,j) + !---------! + ! Block F ! + !---------! + + H(1,1) = eHF(p) + + !-------------! + ! Block V2h1p ! + !-------------! + ija = 0 + do i=nC+1,nO + do j=nC+1,nO + do a=nO+1,nBas-nR + ija = ija + 1 + + H(1 ,1+ija) = sqrt(2d0)*ERI(p,a,i,j) + H(1+ija,1 ) = sqrt(2d0)*ERI(p,a,i,j) + + end do end do end do - end do - !-------------! - ! Block V2p1h ! - !-------------! - - iab = 0 - do i=nC+1,nO - do a=nO+1,nBas-nR - do b=nO+1,nBas-nR - iab = iab + 1 - - H(1 ,1+n2h1p+iab) = sqrt(2d0)*ERI(p,i,b,a) - H(1+n2h1p+iab,1 ) = sqrt(2d0)*ERI(p,i,b,a) - + !-------------! + ! Block V2p1h ! + !-------------! + + iab = 0 + do i=nC+1,nO + do a=nO+1,nBas-nR + do b=nO+1,nBas-nR + iab = iab + 1 + + H(1 ,1+n2h1p+iab) = sqrt(2d0)*ERI(p,i,b,a) + H(1+n2h1p+iab,1 ) = sqrt(2d0)*ERI(p,i,b,a) + + end do end do end do - end do - - !-------------! - ! Block C2h1p ! - !-------------! - - ija = 0 - do i=nC+1,nO - do j=nC+1,nO - do a=nO+1,nBas-nR - ija = ija + 1 - - klc = 0 - do k=nC+1,nO - do l=nC+1,nO - do c=nO+1,nBas-nR - klc = klc + 1 - - H(1+ija,1+klc) & - = ((eHF(i) + eHF(j) - eHF(a))*Kronecker_delta(j,l)*Kronecker_delta(a,c) & - - 2d0*ERI(j,c,a,l))*Kronecker_delta(i,k) - + + !-------------! + ! Block C2h1p ! + !-------------! + + ija = 0 + do i=nC+1,nO + do j=nC+1,nO + do a=nO+1,nBas-nR + ija = ija + 1 + + klc = 0 + do k=nC+1,nO + do l=nC+1,nO + do c=nO+1,nBas-nR + klc = klc + 1 + + H(1+ija,1+klc) & + = ((eHF(i) + eHF(j) - eHF(a))*Kronecker_delta(j,l)*Kronecker_delta(a,c) & + - 2d0*ERI(j,c,a,l))*Kronecker_delta(i,k) + + end do end do end do + end do - end do end do - end do + + !-------------! + ! Block C2p1h ! + !-------------! + + iab = 0 + do i=nC+1,nO + do a=nO+1,nBas-nR + do b=nO+1,nBas-nR + iab = iab + 1 + + kcd = 0 + do k=nC+1,nO + do c=nO+1,nBas-nR + do d=nO+1,nBas-nR + kcd = kcd + 1 + + H(1+n2h1p+iab,1+n2h1p+kcd) & + = ((eHF(a) + eHF(b) - eHF(i))*Kronecker_delta(i,k)*Kronecker_delta(a,c) & + + 2d0*ERI(a,k,i,c))*Kronecker_delta(b,d) + + end do + end do + end do + + end do + end do + end do + + call wall_time(end_timing) + + timing = end_timing - start_timing + write(*,*) + write(*,'(A65,1X,F9.3,A8)') 'Total wall time for construction of supermatrix = ',timing,' seconds' + write(*,*) - !-------------! - ! Block C2p1h ! - !-------------! - - iab = 0 - do i=nC+1,nO - do a=nO+1,nBas-nR + else + + ! RPA for W + + write(*,*) 'Tamm-Dancoff approximation deactivated!' + write(*,*) + + !---------------------------! + ! Compute GW supermatrix ! + !---------------------------! + ! ! + ! | F W2h1p W2p1h | ! + ! | | ! + ! H = | W2h1p D2h1p 0 | ! + ! | | ! + ! | W2p1h 0 D2p1h | ! + ! ! + !---------------------------! + + ! Memory allocation + + allocate(Om(nS),Aph(nS,nS),Bph(nS,nS),XpY(nS,nS),XmY(nS,nS),rho(nBas,nBas,nS)) + + ! Spin manifold + + ispin = 1 + + !-------------------! + ! Compute screening ! + !-------------------! + + call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI,Aph) + if(.not.TDA_W) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph) + + call phLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY) + + !--------------------------! + ! Compute spectral weights ! + !--------------------------! + + call GW_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY,rho) + + call wall_time(start_timing) + + !---------! + ! Block F ! + !---------! + + H(1,1) = eHF(p) + + !-------------! + ! Block D2h1p ! + !-------------! + + ija = 0 + do i=nC+1,nO + do ja=1,nS + ija = ija + 1 + + H(1+ija,1+ija) = eHF(i) - Om(ja) + + end do + end do + + !-------------! + ! Block W2h1p ! + !-------------! + + ija = 0 + do i=nC+1,nO + do ja=1,nS + ija = ija + 1 + + H(1 ,1+ija) = sqrt(2d0)*rho(p,i,ja) + H(1+ija,1 ) = sqrt(2d0)*rho(p,i,ja) + + end do + end do + + !-------------! + ! Block D2p1h ! + !-------------! + + iab = 0 + do ia=1,nS do b=nO+1,nBas-nR iab = iab + 1 - - kcd = 0 - do k=nC+1,nO - do c=nO+1,nBas-nR - do d=nO+1,nBas-nR - kcd = kcd + 1 - - H(1+n2h1p+iab,1+n2h1p+kcd) & - = ((eHF(a) + eHF(b) - eHF(i))*Kronecker_delta(i,k)*Kronecker_delta(a,c) & - + 2d0*ERI(a,k,i,c))*Kronecker_delta(b,d) - - end do - end do - end do - + + H(1+n2h1p+iab,1+n2h1p+iab) = eHF(b) + Om(ia) + end do end do - end do - - else + + !-------------! + ! Block W2p1h ! + !-------------! + + iab = 0 + do ia=1,nS + do b=nO+1,nBas-nR + iab = iab + 1 + + H(1 ,1+n2h1p+iab) = sqrt(2d0)*rho(p,b,ia) + H(1+n2h1p+iab,1 ) = sqrt(2d0)*rho(p,b,ia) + + end do + end do + + call wall_time(end_timing) + + timing = end_timing - start_timing + write(*,*) + write(*,'(A65,1X,F9.3,A8)') 'Total wall time for construction of supermatrix = ',timing,' seconds' + write(*,*) + + end if + + !-------------------------! + ! Diagonalize supermatrix ! + !-------------------------! + + call wall_time(start_timing) - ! RPA for W + H(:,:) = H(:,:) + call diagonalize_matrix(nH,H,eGW) + + call wall_time(end_timing) - write(*,*) 'Tamm-Dancoff approximation deactivated!' + timing = end_timing - start_timing + write(*,*) + write(*,'(A65,1X,F9.3,A8)') 'Total wall time for diagonalization of supermatrix = ',timing,' seconds' write(*,*) - !---------------------------! - ! Compute GW supermatrix ! - !---------------------------! - ! ! - ! | F W2h1p W2p1h | ! - ! | | ! - ! H = | W2h1p D2h1p 0 | ! - ! | | ! - ! | W2p1h 0 D2p1h | ! - ! ! - !---------------------------! - - ! Memory allocation - - allocate(Om(nS),Aph(nS,nS),Bph(nS,nS),XpY(nS,nS),XmY(nS,nS),rho(nBas,nBas,nS)) - - ! Spin manifold - - ispin = 1 - - !-------------------! - ! Compute screening ! - !-------------------! - - call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI,Aph) - if(.not.TDA_W) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph) - - call phLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY) - - !--------------------------! - ! Compute spectral weights ! - !--------------------------! - - call GW_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY,rho) - - !---------! - ! Block F ! - !---------! - - H(1,1) = eHF(p) - - !-------------! - ! Block D2h1p ! - !-------------! - - ija = 0 - do i=nC+1,nO - do ja=1,nS - ija = ija + 1 - - H(1+ija,1+ija) = eHF(i) - Om(ja) - + !-----------------! + ! Compute weights ! + !-----------------! + + do s=1,nH + Z(s) = H(1,s)**2 end do - end do - - !-------------! - ! Block W2h1p ! - !-------------! - - ija = 0 - do i=nC+1,nO - do ja=1,nS - ija = ija + 1 - - H(1 ,1+ija) = sqrt(2d0)*rho(p,i,ja) - H(1+ija,1 ) = sqrt(2d0)*rho(p,i,ja) - - end do - end do - - !-------------! - ! Block D2p1h ! - !-------------! - - iab = 0 - do ia=1,nS - do b=nO+1,nBas-nR - iab = iab + 1 - - H(1+n2h1p+iab,1+n2h1p+iab) = eHF(b) + Om(ia) - - end do - end do - - !-------------! - ! Block W2p1h ! - !-------------! - - iab = 0 - do ia=1,nS - do b=nO+1,nBas-nR - iab = iab + 1 - - H(1 ,1+n2h1p+iab) = sqrt(2d0)*rho(p,b,ia) - H(1+n2h1p+iab,1 ) = sqrt(2d0)*rho(p,b,ia) - - end do - end do - - end if + + !--------------! + ! Dump results ! + !--------------! + + write(*,*)'-------------------------------------------' + write(*,'(1X,A32,I3,A8)')'| G0W0 energies (eV) for orbital',p,' |' + write(*,*)'-------------------------------------------' + write(*,'(1X,A1,1X,A3,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X)') & + '|','#','|','e_QP','|','Z','|' + write(*,*)'-------------------------------------------' - !-------------------------! - ! Diagonalize supermatrix ! - !-------------------------! - - H(:,:) = H(:,:) - call diagonalize_matrix(nH,H,eGW) - - !-----------------! - ! Compute weights ! - !-----------------! - do s=1,nH - Z(s) = H(1,s)**2 - end do - - !--------------! - ! Dump results ! - !--------------! - - write(*,*)'-------------------------------------------' - write(*,'(1X,A32,I3,A8)')'| G0W0 energies (eV) for orbital',p,' |' - write(*,*)'-------------------------------------------' - write(*,'(1X,A1,1X,A3,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X)') & - '|','#','|','e_QP','|','Z','|' - write(*,*)'-------------------------------------------' - - do s=1,nH - if(Z(s) > cutoff1) then - write(*,'(1X,A1,1X,I3,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X)') & - '|',s,'|',eGW(s)*HaToeV,'|',Z(s),'|' - end if - end do - - write(*,*)'-------------------------------------------' - write(*,*) - - if(verbose) then - - do s=1,nH - if(Z(s) > cutoff1) then - - write(*,*)'-------------------------------------------------------------' - write(*,'(1X,A7,1X,I3,A6,I3,A1,1X,A7,F12.6,A13,F6.4,1X)') & - 'Orbital',p,' and #',s,':','e_QP = ',eGW(s)*HaToeV,' eV and Z = ',Z(s) - write(*,*)'-------------------------------------------------------------' - write(*,'(1X,A20,1X,A20,1X,A15,1X)') & - ' Configuration ',' Coefficient ',' Weight ' - write(*,*)'-------------------------------------------------------------' - - if(p <= nO) & - write(*,'(1X,A7,I3,A16,1X,F15.6,1X,F15.6)') & - ' (',p,') ',H(1,s),H(1,s)**2 - if(p > nO) & - write(*,'(1X,A16,I3,A7,1X,F15.6,1X,F15.6)') & - ' (',p,') ',H(1,s),H(1,s)**2 + write(*,'(1X,A1,1X,I3,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X)') & + '|',s,'|',eGW(s)*HaToeV,'|',Z(s),'|' + end if + end do - if(TDA_W) then - - ! TDA printing format - - ija = 0 - do i=nC+1,nO - do j=nC+1,nO - do a=nO+1,nBas-nR - ija = ija + 1 + write(*,*)'-------------------------------------------' + write(*,*) - if(abs(H(1+ija,s)) > cutoff2) & - write(*,'(1X,A3,I3,A1,I3,A6,I3,A7,1X,F15.6,1X,F15.6)') & - ' (',i,',',j,') -> (',a,') ',H(1+ija,s),H(1+ija,s)**2 + if(verbose) then + + do s=1,nH + + if(Z(s) > cutoff1) then + + write(*,*)'-------------------------------------------------------------' + write(*,'(1X,A7,1X,I3,A6,I3,A1,1X,A7,F12.6,A13,F6.4,1X)') & + 'Orbital',p,' and #',s,':','e_QP = ',eGW(s)*HaToeV,' eV and Z = ',Z(s) + write(*,*)'-------------------------------------------------------------' + write(*,'(1X,A20,1X,A20,1X,A15,1X)') & + ' Configuration ',' Coefficient ',' Weight ' + write(*,*)'-------------------------------------------------------------' + if(p <= nO) & + write(*,'(1X,A7,I3,A16,1X,F15.6,1X,F15.6)') & + ' (',p,') ',H(1,s),H(1,s)**2 + if(p > nO) & + write(*,'(1X,A16,I3,A7,1X,F15.6,1X,F15.6)') & + ' (',p,') ',H(1,s),H(1,s)**2 + + if(TDA_W) then + + ! TDA printing format + + ija = 0 + do i=nC+1,nO + do j=nC+1,nO + do a=nO+1,nBas-nR + ija = ija + 1 + + if(abs(H(1+ija,s)) > cutoff2) & + write(*,'(1X,A3,I3,A1,I3,A6,I3,A7,1X,F15.6,1X,F15.6)') & + ' (',i,',',j,') -> (',a,') ',H(1+ija,s),H(1+ija,s)**2 + + end do end do end do - end do - - iab = 0 - do i=nC+1,nO - do a=nO+1,nBas-nR + + iab = 0 + do i=nC+1,nO + do a=nO+1,nBas-nR + do b=nO+1,nBas-nR + iab = iab + 1 + + if(abs(H(1+n2h1p+iab,s)) > cutoff2) & + write(*,'(1X,A7,I3,A6,I3,A1,I3,A3,1X,F15.6,1X,F15.6)') & + ' (',i,') -> (',a,',',b,') ',H(1+n2h1p+iab,s),H(1+n2h1p+iab,s)**2 + + end do + end do + end do + + else + + ! non-TDA printing format + + ija = 0 + do i=nC+1,nO + do ja=nC+1,nO + ija = ija + 1 + + if(abs(H(1+ija,s)) > cutoff2) & + write(*,'(1X,A7,I3,A1,I3,A12,1X,F15.6,1X,F15.6)') & + ' (',i,',',ja,') ',H(1+ija,s),H(1+ija,s)**2 + + end do + end do + + iab = 0 + do ia=1,nS do b=nO+1,nBas-nR iab = iab + 1 - - if(abs(H(1+n2h1p+iab,s)) > cutoff2) & - write(*,'(1X,A7,I3,A6,I3,A1,I3,A3,1X,F15.6,1X,F15.6)') & - ' (',i,') -> (',a,',',b,') ',H(1+n2h1p+iab,s),H(1+n2h1p+iab,s)**2 - + + if(abs(H(1+n2h1p+iab,s)) > cutoff2) & + write(*,'(1X,A7,I3,A1,I3,A12,1X,F15.6,1X,F15.6)') & + ' (',ia,',',b,') ',H(1+n2h1p+iab,s),H(1+n2h1p+iab,s)**2 + end do end do - end do - - else - ! non-TDA printing format - - ija = 0 - do i=nC+1,nO - do ja=nC+1,nO - ija = ija + 1 + end if + + write(*,*)'-------------------------------------------------------------' + write(*,*) - if(abs(H(1+ija,s)) > cutoff2) & - write(*,'(1X,A7,I3,A1,I3,A12,1X,F15.6,1X,F15.6)') & - ' (',i,',',ja,') ',H(1+ija,s),H(1+ija,s)**2 - - end do - end do - - iab = 0 - do ia=1,nS - do b=nO+1,nBas-nR - iab = iab + 1 - - if(abs(H(1+n2h1p+iab,s)) > cutoff2) & - write(*,'(1X,A7,I3,A1,I3,A12,1X,F15.6,1X,F15.6)') & - ' (',ia,',',b,') ',H(1+n2h1p+iab,s),H(1+n2h1p+iab,s)**2 - - end do - end do - end if + + end do + + end if - write(*,*)'-------------------------------------------------------------' - write(*,*) - - end if - - end do - - end if + end do end subroutine