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https://github.com/pfloos/quack
synced 2024-10-19 22:41:50 +02:00
starting cleaning SRG
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c1107474ff
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@ -28,7 +28,7 @@ subroutine GW_regularization(nBas,nC,nO,nV,nR,nS,e,Om,rho)
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! SRG flow parameter
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s = 100d0
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s = 500d0
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! Regularize excitation densities
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@ -76,8 +76,8 @@ subroutine SRG_qsRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS
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double precision :: dipole(ncart)
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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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logical :: print_W = .false.
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double precision,allocatable :: err_diis(:,:)
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double precision,allocatable :: F_diis(:,:)
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double precision,allocatable :: Aph(:,:)
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double precision,allocatable :: Bph(:,:)
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@ -97,9 +97,7 @@ subroutine SRG_qsRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS
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double precision,allocatable :: SigC(:,:)
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double precision,allocatable :: SigCp(:,:)
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double precision,allocatable :: Z(:)
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double precision,allocatable :: error(:,:)
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double precision,parameter :: flow = 500d0
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double precision,allocatable :: err(:,:)
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! Hello world
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@ -141,7 +139,7 @@ subroutine SRG_qsRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS
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allocate(F(nBas,nBas))
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allocate(J(nBas,nBas))
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allocate(K(nBas,nBas))
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allocate(error(nBas,nBas))
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allocate(err(nBas,nBas))
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allocate(SigCp(nBas,nBas))
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allocate(Aph(nS,nS))
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@ -151,21 +149,21 @@ subroutine SRG_qsRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS
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allocate(XmY(nS,nS))
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allocate(rho(nOrb,nOrb,nS))
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allocate(error_diis(nBas_Sq,max_diis))
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allocate(err_diis(nBas_Sq,max_diis))
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allocate(F_diis(nBas_Sq,max_diis))
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! Initialization
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nSCF = -1
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n_diis = 0
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ispin = 1
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Conv = 1d0
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P(:,:) = PHF(:,:)
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eGW(:) = eHF(:)
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eOld(:) = eHF(:)
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c(:,:) = cHF(:,:)
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F_diis(:,:) = 0d0
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error_diis(:,:) = 0d0
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nSCF = -1
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n_diis = 0
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ispin = 1
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Conv = 1d0
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P(:,:) = PHF(:,:)
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eGW(:) = eHF(:)
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eOld(:) = eHF(:)
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c(:,:) = cHF(:,:)
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F_diis(:,:) = 0d0
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err_diis(:,:) = 0d0
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rcond = 0d0
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!------------------------------------------------------------------------
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@ -215,7 +213,7 @@ subroutine SRG_qsRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS
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tlr = tlr + tlr2 -tlr1
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if(print_W) call print_excitation_energies('phRPA@RGW','singlet',nS,Om)
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if(print_W) call print_excitation_energies('phRPA@qsGW','singlet',nS,Om)
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! Compute correlation part of the self-energy
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@ -227,7 +225,8 @@ subroutine SRG_qsRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS
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tex=tex+tex2-tex1
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call wall_time(tsrg1)
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call SRG_self_energy(flow,nOrb,nC,nO,nV,nR,nS,eGW,Om,rho,EcGM,SigC,Z)
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call SRG_self_energy(nOrb,nC,nO,nV,nR,nS,eGW,Om,rho,EcGM,SigC,Z)
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call wall_time(tsrg2)
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@ -245,14 +244,16 @@ subroutine SRG_qsRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS
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! Compute commutator and convergence criteria
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error = matmul(F,matmul(P,S)) - matmul(matmul(S,P),F)
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err = matmul(F,matmul(P,S)) - matmul(matmul(S,P),F)
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if(nSCF > 1) Conv = maxval(abs(err))
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! DIIS extrapolation
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if(max_diis > 1) then
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n_diis = min(n_diis+1,max_diis)
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call DIIS_extrapolation(rcond,nBas_Sq,nBas_Sq,n_diis,error_diis,F_diis,error,F)
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call DIIS_extrapolation(rcond,nBas_Sq,nBas_Sq,n_diis,err_diis,F_diis,err,F)
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end if
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@ -271,7 +272,7 @@ subroutine SRG_qsRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS
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! Save quasiparticles energy for next cycle
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Conv = maxval(abs(error))
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Conv = maxval(abs(err))
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eOld(:) = eGW(:)
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!------------------------------------------------------------------------
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@ -301,8 +302,8 @@ subroutine SRG_qsRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS
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! Print results
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call dipole_moment(nBas,P,nNuc,ZNuc,rNuc,dipole_int_AO,dipole)
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call print_qsRGW(nBas, nOrb, nO, nSCF, Conv, thresh, eHF, eGW, c, &
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SigC, Z, ENuc, ET, EV, EJ, Ex, EcGM, EcRPA, EqsGW, dipole)
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call print_qsRGW(nBas,nOrb,nO,nSCF,Conv,thresh,eHF,eGW,c, &
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SigC,Z,ENuc,ET,EV,EJ,Ex,EcGM,EcRPA,EqsGW,dipole)
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end do
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!------------------------------------------------------------------------
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@ -319,26 +320,26 @@ subroutine SRG_qsRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS
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write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
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write(*,*)
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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,err,err_diis,F_diis)
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stop
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end if
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print *, "Wall time for Fock and exchange build", tt
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print *, "Wall Time for AO to MO", tao
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print *, "Wall Time for LR", tlr
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print *, "Wall Time for excitation density", tex
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print *, "Wall Time for SRG", tsrg
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print *, "Wall time MO to AO Sigma", tmo
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! print *, "Wall time for Fock and exchange build", tt
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! print *, "Wall Time for AO to MO", tao
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! print *, "Wall Time for LR", tlr
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! print *, "Wall Time for excitation density", tex
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! print *, "Wall Time for SRG", tsrg
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! print *, "Wall time MO to AO Sigma", tmo
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! Cumulant expansion
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call RGWC(dotest,eta,nOrb,nC,nO,nV,nR,nS,Om,rho,eHF,eGW,eGW,Z)
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! call RGWC(dotest,eta,nOrb,nC,nO,nV,nR,nS,Om,rho,eHF,eGW,eGW,Z)
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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,err,err_diis,F_diis)
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! Perform BSE calculation
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@ -223,7 +223,7 @@ subroutine SRG_qsUGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS
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end do
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end if
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call USRG_self_energy(eta,nBas,nC,nO,nV,nR,nSt,eGW,Om,rho,EcGM,SigC,Z)
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call USRG_self_energy(nBas,nC,nO,nV,nR,nSt,eGW,Om,rho,EcGM,SigC,Z)
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! Make correlation self-energy Hermitian and transform it back to AO basis
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@ -1,4 +1,4 @@
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subroutine SRG_self_energy(eta,nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
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subroutine SRG_self_energy(nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
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! Compute correlation part of the self-energy
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@ -7,7 +7,6 @@ subroutine SRG_self_energy(eta,nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
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! Input variables
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double precision,intent(in) :: eta
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integer,intent(in) :: nBas
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integer,intent(in) :: nC
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integer,intent(in) :: nO
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@ -25,6 +24,7 @@ subroutine SRG_self_energy(eta,nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
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integer :: m
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double precision :: Dpim,Dqim,Dpam,Dqam,Diam
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double precision :: t1,t2
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double precision :: s
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! Output variables
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@ -32,6 +32,10 @@ subroutine SRG_self_energy(eta,nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
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double precision,intent(out) :: SigC(nBas,nBas)
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double precision,intent(out) :: Z(nBas)
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! SRG flow parameter
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s = 500d0
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! Initialize
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SigC(:,:) = 0d0
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@ -45,7 +49,7 @@ subroutine SRG_self_energy(eta,nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
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call wall_time(t1)
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!$OMP PARALLEL &
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!$OMP SHARED(SigC,rho,eta,nS,nC,nO,nBas,nR,e,Om) &
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!$OMP SHARED(SigC,rho,s,nS,nC,nO,nBas,nR,e,Om) &
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!$OMP PRIVATE(m,i,q,p,Dpim,Dqim) &
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!$OMP DEFAULT(NONE)
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!$OMP DO
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@ -55,7 +59,7 @@ subroutine SRG_self_energy(eta,nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
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do i=nC+1,nO
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Dpim = e(p) - e(i) + Om(m)
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Dqim = e(q) - e(i) + Om(m)
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SigC(p,q) = SigC(p,q) + 2d0*rho(p,i,m)*rho(q,i,m)*(1d0-dexp(-eta*Dpim*Dpim)*dexp(-eta*Dqim*Dqim)) &
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SigC(p,q) = SigC(p,q) + 2d0*rho(p,i,m)*rho(q,i,m)*(1d0-dexp(-s*Dpim*Dpim)*dexp(-s*Dqim*Dqim)) &
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*(Dpim + Dqim)/(Dpim*Dpim + Dqim*Dqim)
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end do
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end do
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@ -64,14 +68,14 @@ subroutine SRG_self_energy(eta,nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
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!$OMP END DO
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!$OMP END PARALLEL
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call wall_time(t2)
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print *, "first loop", (t2-t1)
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! call wall_time(t2)
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! print *, "first loop", (t2-t1)
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! Virtual part of the correlation self-energy
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call wall_time(t1)
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!$OMP PARALLEL &
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!$OMP SHARED(SigC,rho,eta,nS,nC,nO,nR,nBas,e,Om) &
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!$OMP SHARED(SigC,rho,s,nS,nC,nO,nR,nBas,e,Om) &
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!$OMP PRIVATE(m,a,q,p,Dpam,Dqam) &
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!$OMP DEFAULT(NONE)
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!$OMP DO
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@ -81,7 +85,7 @@ subroutine SRG_self_energy(eta,nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
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do a=nO+1,nBas-nR
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Dpam = e(p) - e(a) - Om(m)
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Dqam = e(q) - e(a) - Om(m)
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SigC(p,q) = SigC(p,q) + 2d0*rho(p,a,m)*rho(q,a,m)*(1d0-exp(-eta*Dpam*Dpam)*exp(-eta*Dqam*Dqam)) &
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SigC(p,q) = SigC(p,q) + 2d0*rho(p,a,m)*rho(q,a,m)*(1d0-exp(-s*Dpam*Dpam)*exp(-s*Dqam*Dqam)) &
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*(Dpam + Dqam)/(Dpam*Dpam + Dqam*Dqam)
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end do
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end do
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@ -90,8 +94,8 @@ subroutine SRG_self_energy(eta,nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
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!$OMP END DO
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!$OMP END PARALLEL
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call wall_time(t2)
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print *, "second loop", (t2-t1)
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! call wall_time(t2)
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! print *, "second loop", (t2-t1)
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! Initialize
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@ -102,7 +106,7 @@ subroutine SRG_self_energy(eta,nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
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do i=nC+1,nO
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do m=1,nS
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Dpim = e(p) - e(i) + Om(m)
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Z(p) = Z(p) - 2d0*rho(p,i,m)**2*(1d0-dexp(-2d0*eta*Dpim*Dpim))/Dpim**2
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Z(p) = Z(p) - 2d0*rho(p,i,m)**2*(1d0-dexp(-2d0*s*Dpim*Dpim))/Dpim**2
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end do
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end do
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end do
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@ -113,7 +117,7 @@ subroutine SRG_self_energy(eta,nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
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do a=nO+1,nBas-nR
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do m=1,nS
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Dpam = e(p) - e(a) - Om(m)
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Z(p) = Z(p) - 2d0*rho(p,a,m)**2*(1d0-dexp(-2d0*eta*Dpam*Dpam))/Dpam**2
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Z(p) = Z(p) - 2d0*rho(p,a,m)**2*(1d0-dexp(-2d0*s*Dpam*Dpam))/Dpam**2
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end do
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end do
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end do
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@ -129,7 +133,7 @@ subroutine SRG_self_energy(eta,nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
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do a=nO+1,nBas-nR
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do m=1,nS
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Diam = e(a) - e(i) + Om(m)
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EcGM = EcGM - 4d0*rho(a,i,m)*rho(a,i,m)*(1d0-exp(-2d0*eta*Diam*Diam))/Diam
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EcGM = EcGM - 4d0*rho(a,i,m)*rho(a,i,m)*(1d0-exp(-2d0*s*Diam*Diam))/Diam
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end do
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end do
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end do
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@ -1,4 +1,4 @@
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subroutine USRG_self_energy(eta,nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
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subroutine USRG_self_energy(nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
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! Compute correlation part of the self-energy
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@ -7,7 +7,6 @@ subroutine USRG_self_energy(eta,nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
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! Input variables
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double precision,intent(in) :: eta
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integer,intent(in) :: nBas
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integer,intent(in) :: nC(nspin)
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integer,intent(in) :: nO(nspin)
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@ -26,6 +25,7 @@ subroutine USRG_self_energy(eta,nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
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integer :: m
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double precision :: Dpim,Dqim,Dpam,Dqam,Diam
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double precision :: t1,t2
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double precision :: s
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! Output variables
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@ -33,6 +33,10 @@ subroutine USRG_self_energy(eta,nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
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double precision,intent(out) :: SigC(nBas,nBas,nspin)
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double precision,intent(out) :: Z(nBas,nspin)
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! SRG flow parameter
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s = 500d0
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! Initialize
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SigC(:,:,:) = 0d0
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@ -43,10 +47,10 @@ subroutine USRG_self_energy(eta,nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
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! Occupied part of the correlation self-energy
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call wall_time(t1)
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! call wall_time(t1)
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!$OMP PARALLEL &
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!$OMP SHARED(SigC,rho,eta,nS,nC,nO,nBas,nR,e,Om) &
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!$OMP SHARED(SigC,rho,s,nS,nC,nO,nBas,nR,e,Om) &
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!$OMP PRIVATE(ispin,m,i,q,p,Dpim,Dqim) &
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!$OMP DEFAULT(NONE)
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!$OMP DO
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@ -58,7 +62,7 @@ subroutine USRG_self_energy(eta,nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
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Dpim = e(p,ispin) - e(i,ispin) + Om(m)
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Dqim = e(q,ispin) - e(i,ispin) + Om(m)
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SigC(p,q,ispin) = SigC(p,q,ispin) &
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+ rho(p,i,m,ispin)*rho(q,i,m,ispin)*(1d0-dexp(-eta*Dpim*Dpim)*dexp(-eta*Dqim*Dqim)) &
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+ rho(p,i,m,ispin)*rho(q,i,m,ispin)*(1d0-dexp(-s*Dpim*Dpim)*dexp(-s*Dqim*Dqim)) &
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*(Dpim + Dqim)/(Dpim*Dpim + Dqim*Dqim)
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end do
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end do
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@ -68,14 +72,14 @@ subroutine USRG_self_energy(eta,nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
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!$OMP END DO
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!$OMP END PARALLEL
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call wall_time(t2)
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print *, "first loop", (t2-t1)
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! call wall_time(t2)
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! print *, "first loop", (t2-t1)
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! Virtual part of the correlation self-energy
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call wall_time(t1)
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!$OMP PARALLEL &
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!$OMP SHARED(SigC,rho,eta,nS,nC,nO,nR,nBas,e,Om) &
|
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!$OMP SHARED(SigC,rho,s,nS,nC,nO,nR,nBas,e,Om) &
|
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!$OMP PRIVATE(ispin,m,a,q,p,Dpam,Dqam) &
|
||||
!$OMP DEFAULT(NONE)
|
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!$OMP DO
|
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@ -87,7 +91,7 @@ subroutine USRG_self_energy(eta,nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
|
||||
Dpam = e(p,ispin) - e(a,ispin) - Om(m)
|
||||
Dqam = e(q,ispin) - e(a,ispin) - Om(m)
|
||||
SigC(p,q,ispin) = SigC(p,q,ispin) &
|
||||
+ rho(p,a,m,ispin)*rho(q,a,m,ispin)*(1d0-exp(-eta*Dpam*Dpam)*exp(-eta*Dqam*Dqam)) &
|
||||
+ rho(p,a,m,ispin)*rho(q,a,m,ispin)*(1d0-exp(-s*Dpam*Dpam)*exp(-s*Dqam*Dqam)) &
|
||||
*(Dpam + Dqam)/(Dpam*Dpam + Dqam*Dqam)
|
||||
end do
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||||
end do
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@ -97,8 +101,8 @@ subroutine USRG_self_energy(eta,nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
call wall_time(t2)
|
||||
print *, "second loop", (t2-t1)
|
||||
! call wall_time(t2)
|
||||
! print *, "second loop", (t2-t1)
|
||||
|
||||
|
||||
! Initialize
|
||||
@ -110,7 +114,7 @@ subroutine USRG_self_energy(eta,nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
|
||||
do i=nC(ispin)+1,nO(ispin)
|
||||
do m=1,nS
|
||||
Dpim = e(p,ispin) - e(i,ispin) + Om(m)
|
||||
Z(p,ispin) = Z(p,ispin) - rho(p,i,m,ispin)**2*(1d0-dexp(-2d0*eta*Dpim*Dpim))/Dpim**2
|
||||
Z(p,ispin) = Z(p,ispin) - rho(p,i,m,ispin)**2*(1d0-dexp(-2d0*s*Dpim*Dpim))/Dpim**2
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
@ -123,7 +127,7 @@ subroutine USRG_self_energy(eta,nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
|
||||
do a=nO(ispin)+1,nBas-nR(ispin)
|
||||
do m=1,nS
|
||||
Dpam = e(p,ispin) - e(a,ispin) - Om(m)
|
||||
Z(p,ispin) = Z(p,ispin) - rho(p,a,m,ispin)**2*(1d0-dexp(-2d0*eta*Dpam*Dpam))/Dpam**2
|
||||
Z(p,ispin) = Z(p,ispin) - rho(p,a,m,ispin)**2*(1d0-dexp(-2d0*s*Dpam*Dpam))/Dpam**2
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
@ -141,7 +145,7 @@ subroutine USRG_self_energy(eta,nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
|
||||
do a=nO(ispin)+1,nBas-nR(ispin)
|
||||
do m=1,nS
|
||||
Diam = e(a,ispin) - e(i,ispin) + Om(m)
|
||||
EcGM = EcGM - rho(a,i,m,ispin)*rho(a,i,m,ispin)*(1d0-exp(-2d0*eta*Diam*Diam))/Diam
|
||||
EcGM = EcGM - rho(a,i,m,ispin)*rho(a,i,m,ispin)*(1d0-exp(-2d0*s*Diam*Diam))/Diam
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
@ -195,7 +195,6 @@ subroutine qsRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop
|
||||
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)
|
||||
|
||||
@ -266,7 +265,6 @@ subroutine qsRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop
|
||||
c = matmul(c,cp)
|
||||
endif
|
||||
|
||||
|
||||
call AOtoMO(nBas,nOrb,c,SigCp,SigC)
|
||||
|
||||
! Density matrix
|
||||
|
||||
Loading…
Reference in New Issue
Block a user