mirror of
https://github.com/pfloos/quack
synced 2024-06-02 11:25:28 +02:00
235 lines
7.5 KiB
Fortran
235 lines
7.5 KiB
Fortran
subroutine GQuAcK(doGHF,dostab,doMP2,dophRPA,dophRPAx,doppRPA,doG0W0,doevGW,doqsGW,doG0F2,doevGF2,doqsGF2, &
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nNuc,nBas,nC,nO,nV,nR,nS,ENuc,ZNuc,rNuc,S,T,V,Hc,X,dipole_int_AO,ERI_AO, &
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maxSCF_HF,max_diis_HF,thresh_HF,level_shift,guess_type,mix,reg_MP, &
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spin_conserved,spin_flip,TDA,maxSCF_GF,max_diis_GF,thresh_GF,lin_GF,reg_GF,eta_GF, &
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maxSCF_GW,max_diis_GW,thresh_GW,TDA_W,lin_GW,reg_GW,eta_GW, &
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dophBSE,dophBSE2,doppBSE,dBSE,dTDA,doACFDT,exchange_kernel,doXBS)
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implicit none
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include 'parameters.h'
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logical,intent(in) :: doGHF
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logical,intent(in) :: dostab
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logical,intent(in) :: doMP2
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logical,intent(in) :: dophRPA,dophRPAx,doppRPA
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logical,intent(in) :: doG0F2,doevGF2,doqsGF2
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logical,intent(in) :: doG0W0,doevGW,doqsGW
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integer,intent(in) :: nNuc,nBas
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integer,intent(in) :: nC(nspin)
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integer,intent(in) :: nO(nspin)
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integer,intent(in) :: nV(nspin)
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integer,intent(in) :: nR(nspin)
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integer,intent(in) :: nS(nspin)
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double precision,intent(in) :: ENuc
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double precision,intent(in) :: ZNuc(nNuc),rNuc(nNuc,ncart)
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double precision,intent(in) :: S(nBas,nBas)
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double precision,intent(in) :: T(nBas,nBas)
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double precision,intent(in) :: V(nBas,nBas)
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double precision,intent(in) :: Hc(nBas,nBas)
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double precision,intent(in) :: X(nBas,nBas)
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double precision,intent(in) :: dipole_int_AO(nBas,nBas,ncart)
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double precision,intent(in) :: ERI_AO(nBas,nBas,nBas,nBas)
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integer,intent(in) :: maxSCF_HF,max_diis_HF
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double precision,intent(in) :: thresh_HF,level_shift,mix
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logical,intent(in) :: guess_type
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logical,intent(in) :: reg_MP
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logical,intent(in) :: spin_conserved
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logical,intent(in) :: spin_flip
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logical,intent(in) :: TDA
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integer,intent(in) :: maxSCF_GF,max_diis_GF
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double precision,intent(in) :: thresh_GF
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logical,intent(in) :: lin_GF,reg_GF
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double precision,intent(in) :: eta_GF
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integer,intent(in) :: maxSCF_GW,max_diis_GW
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double precision,intent(in) :: thresh_GW
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logical,intent(in) :: TDA_W,lin_GW,reg_GW
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double precision,intent(in) :: eta_GW
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logical,intent(in) :: dophBSE,dophBSE2,doppBSE,dBSE,dTDA
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logical,intent(in) :: doACFDT,exchange_kernel,doXBS
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! Local variables
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logical :: doMP,doRPA,doGF,doGW
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double precision :: start_HF ,end_HF ,t_HF
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double precision :: start_stab ,end_stab ,t_stab
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double precision :: start_AOtoMO ,end_AOtoMO ,t_AOtoMO
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double precision :: start_MP ,end_MP ,t_MP
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double precision :: start_RPA ,end_RPA ,t_RPA
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double precision :: start_GF ,end_GF ,t_GF
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double precision :: start_GW ,end_GW ,t_GW
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double precision,allocatable :: cHF(:,:),epsHF(:),PHF(:,:)
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double precision :: EHF
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double precision,allocatable :: dipole_int_MO(:,:,:)
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double precision,allocatable :: ERI_MO(:,:,:,:)
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integer :: ixyz
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integer :: nBas2
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write(*,*)
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write(*,*) '*******************************'
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write(*,*) '* Generalized Branch of QuAcK *'
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write(*,*) '*******************************'
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write(*,*)
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!-------------------!
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! Memory allocation !
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!-------------------!
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nBas2 = 2*nBas
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allocate(cHF(nBas2,nBas2),epsHF(nBas2),PHF(nBas2,nBas2), &
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dipole_int_MO(nBas2,nBas2,ncart),ERI_MO(nBas2,nBas2,nBas2,nBas2))
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!---------------------!
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! Hartree-Fock module !
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!---------------------!
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if(doGHF) then
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call wall_time(start_HF)
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call GHF(maxSCF_HF,thresh_HF,max_diis_HF,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc, &
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nBas,nBas2,nO,S,T,V,Hc,ERI_AO,dipole_int_AO,X,EHF,epsHF,cHF,PHF)
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call wall_time(end_HF)
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t_HF = end_HF - start_HF
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for UHF = ',t_HF,' seconds'
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write(*,*)
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end if
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!----------------------------------!
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! AO to MO integral transformation !
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!----------------------------------!
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call wall_time(start_AOtoMO)
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write(*,*)
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write(*,*) 'AO to MO transformation... Please be patient'
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write(*,*)
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! Read and transform dipole-related integrals
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dipole_int_MO(:,:,:) = dipole_int_AO(:,:,:)
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do ixyz=1,ncart
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call AOtoMO_transform(nBas2,cHF,dipole_int_MO(:,:,ixyz))
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end do
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! 4-index transform
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call AOtoMO_integral_transform(1,1,1,1,nBas2,cHF,ERI_AO,ERI_MO)
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call wall_time(end_AOtoMO)
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t_AOtoMO = end_AOtoMO - start_AOtoMO
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for AO to MO transformation = ',t_AOtoMO,' seconds'
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write(*,*)
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!-----------------------------------!
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! Stability analysis of HF solution !
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!-----------------------------------!
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if(dostab) then
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call wall_time(start_stab)
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! call GHF_stability(nBas,nC,nO,nV,nR,nS,epsHF,ERI_MO)
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call wall_time(end_stab)
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t_stab = end_stab - start_stab
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for stability analysis = ',t_stab,' seconds'
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write(*,*)
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end if
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!-----------------------!
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! Moller-Plesset module !
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!-----------------------!
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doMP = doMP2
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if(doMP) then
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call wall_time(start_MP)
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! call GMP(doMP2,reg_MP,nBas,nC,nO,nV,nR,ERI_MO,ENuc,EHF,epsHF)
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call wall_time(end_MP)
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t_MP = end_MP - start_MP
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for MP = ',t_MP,' seconds'
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write(*,*)
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end if
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!-----------------------------------!
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! Random-phase approximation module !
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!-----------------------------------!
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doRPA = dophRPA .or. dophRPAx .or. doppRPA
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if(doRPA) then
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call wall_time(start_RPA)
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! call GRPA(dophRPA,dophRPAx,doppRPA,TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip, &
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! nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_MO,dipole_int_MO,epsHF,cHF,S)
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call wall_time(end_RPA)
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t_RPA = end_RPA - start_RPA
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for RPA = ',t_RPA,' seconds'
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write(*,*)
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end if
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!-------------------------!
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! Green's function module !
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!-------------------------!
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doGF = doG0F2 .or. doevGF2 .or. doqsGF2
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if(doGF) then
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call wall_time(start_GF)
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! call GGF(doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3,renorm_GF,maxSCF_GF,thresh_GF,max_diis_GF, &
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! dophBSE,doppBSE,TDA,dBSE,dTDA,spin_conserved,spin_flip,lin_GF,eta_GF,reg_GF, &
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! nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI_MO, &
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! dipole_int_AO,dipole_int_MO,PHF,cHF,epsHF)
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call wall_time(end_GF)
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t_GF = end_GF - start_GF
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for GF2 = ',t_GF,' seconds'
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write(*,*)
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end if
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!-----------!
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! GW module !
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!-----------!
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doGW = doG0W0 .or. doevGW .or. doqsGW
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if(doGW) then
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call wall_time(start_GW)
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! call GGW(doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF_GW,thresh_GW,max_diis_GW,doACFDT, &
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! exchange_kernel,doXBS,dophBSE,dophBSE2,doppBSE,TDA_W,TDA,dBSE,dTDA, &
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! lin_GW,eta_GW,reg_GW,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc, &
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! ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,epsHF)
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call wall_time(end_GW)
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t_GW = end_GW - start_GW
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for GW = ',t_GW,' seconds'
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write(*,*)
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end if
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end subroutine
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