mirror of
https://github.com/pfloos/quack
synced 2024-06-02 03:15:31 +02:00
252 lines
8.0 KiB
Fortran
252 lines
8.0 KiB
Fortran
subroutine GQuAcK(doGHF,dostab,doMP2,doMP3,dophRPA,dophRPAx,doppRPA,doG0W0,doevGW,doqsGW,doG0F2,doevGF2,doqsGF2, &
|
|
nNuc,nBas,nC,nO,nV,nR,ENuc,ZNuc,rNuc,S,T,V,Hc,X,dipole_int_AO,ERI_AO, &
|
|
maxSCF_HF,max_diis_HF,thresh_HF,level_shift,guess_type,mix,reg_MP, &
|
|
spin_conserved,spin_flip,TDA,maxSCF_GF,max_diis_GF,thresh_GF,lin_GF,reg_GF,eta_GF, &
|
|
maxSCF_GW,max_diis_GW,thresh_GW,TDA_W,lin_GW,reg_GW,eta_GW, &
|
|
dophBSE,dophBSE2,doppBSE,dBSE,dTDA,doACFDT,exchange_kernel,doXBS)
|
|
|
|
implicit none
|
|
include 'parameters.h'
|
|
|
|
logical,intent(in) :: doGHF
|
|
logical,intent(in) :: dostab
|
|
logical,intent(in) :: doMP2
|
|
logical,intent(in) :: doMP3
|
|
logical,intent(in) :: dophRPA,dophRPAx,doppRPA
|
|
logical,intent(in) :: doG0F2,doevGF2,doqsGF2
|
|
logical,intent(in) :: doG0W0,doevGW,doqsGW
|
|
|
|
integer,intent(in) :: nNuc,nBas
|
|
integer,intent(in) :: nC
|
|
integer,intent(in) :: nO
|
|
integer,intent(in) :: nV
|
|
integer,intent(in) :: nR
|
|
double precision,intent(in) :: ENuc
|
|
|
|
double precision,intent(in) :: ZNuc(nNuc),rNuc(nNuc,ncart)
|
|
|
|
double precision,intent(in) :: S(nBas,nBas)
|
|
double precision,intent(in) :: T(nBas,nBas)
|
|
double precision,intent(in) :: V(nBas,nBas)
|
|
double precision,intent(in) :: Hc(nBas,nBas)
|
|
double precision,intent(in) :: X(nBas,nBas)
|
|
double precision,intent(in) :: dipole_int_AO(nBas,nBas,ncart)
|
|
double precision,intent(in) :: ERI_AO(nBas,nBas,nBas,nBas)
|
|
|
|
integer,intent(in) :: maxSCF_HF,max_diis_HF
|
|
double precision,intent(in) :: thresh_HF,level_shift,mix
|
|
logical,intent(in) :: guess_type
|
|
|
|
logical,intent(in) :: reg_MP
|
|
|
|
logical,intent(in) :: spin_conserved
|
|
logical,intent(in) :: spin_flip
|
|
logical,intent(in) :: TDA
|
|
|
|
integer,intent(in) :: maxSCF_GF,max_diis_GF
|
|
double precision,intent(in) :: thresh_GF
|
|
logical,intent(in) :: lin_GF,reg_GF
|
|
double precision,intent(in) :: eta_GF
|
|
|
|
integer,intent(in) :: maxSCF_GW,max_diis_GW
|
|
double precision,intent(in) :: thresh_GW
|
|
logical,intent(in) :: TDA_W,lin_GW,reg_GW
|
|
double precision,intent(in) :: eta_GW
|
|
|
|
logical,intent(in) :: dophBSE,dophBSE2,doppBSE,dBSE,dTDA
|
|
logical,intent(in) :: doACFDT,exchange_kernel,doXBS
|
|
|
|
! Local variables
|
|
|
|
logical :: doMP,doRPA,doGF,doGW
|
|
|
|
double precision :: start_HF ,end_HF ,t_HF
|
|
double precision :: start_stab ,end_stab ,t_stab
|
|
double precision :: start_AOtoMO ,end_AOtoMO ,t_AOtoMO
|
|
double precision :: start_MP ,end_MP ,t_MP
|
|
double precision :: start_RPA ,end_RPA ,t_RPA
|
|
double precision :: start_GF ,end_GF ,t_GF
|
|
double precision :: start_GW ,end_GW ,t_GW
|
|
|
|
double precision,allocatable :: cHF(:,:),epsHF(:),PHF(:,:)
|
|
double precision :: EHF
|
|
double precision,allocatable :: dipole_int_MO(:,:,:)
|
|
double precision,allocatable :: ERI_MO(:,:,:,:)
|
|
double precision,allocatable :: ERI_tmp(:,:,:,:)
|
|
double precision,allocatable :: Ca(:,:),Cb(:,:)
|
|
|
|
integer :: ixyz
|
|
integer :: nBas2
|
|
integer :: nS
|
|
|
|
write(*,*)
|
|
write(*,*) '*******************************'
|
|
write(*,*) '* Generalized Branch of QuAcK *'
|
|
write(*,*) '*******************************'
|
|
write(*,*)
|
|
|
|
!-------------------!
|
|
! Memory allocation !
|
|
!-------------------!
|
|
|
|
nBas2 = 2*nBas
|
|
|
|
allocate(cHF(nBas2,nBas2),epsHF(nBas2),PHF(nBas2,nBas2), &
|
|
dipole_int_MO(nBas2,nBas2,ncart),ERI_MO(nBas2,nBas2,nBas2,nBas2))
|
|
|
|
!---------------------!
|
|
! Hartree-Fock module !
|
|
!---------------------!
|
|
|
|
if(doGHF) then
|
|
|
|
call wall_time(start_HF)
|
|
call GHF(maxSCF_HF,thresh_HF,max_diis_HF,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc, &
|
|
nBas,nBas2,nO,S,T,V,Hc,ERI_AO,dipole_int_AO,X,EHF,epsHF,cHF,PHF)
|
|
call wall_time(end_HF)
|
|
|
|
t_HF = end_HF - start_HF
|
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for UHF = ',t_HF,' seconds'
|
|
write(*,*)
|
|
|
|
end if
|
|
|
|
!----------------------------------!
|
|
! AO to MO integral transformation !
|
|
!----------------------------------!
|
|
|
|
call wall_time(start_AOtoMO)
|
|
|
|
write(*,*)
|
|
write(*,*) 'AO to MO transformation... Please be patient'
|
|
write(*,*)
|
|
|
|
allocate(Ca(nBas,nBas2),Cb(nBas,nBas2),ERI_tmp(nBas2,nBas2,nBas2,nBas2))
|
|
|
|
Ca(:,:) = cHF(1:nBas,1:nBas2)
|
|
Cb(:,:) = cHF(nBas+1:nBas2,1:nBas2)
|
|
|
|
! Transform dipole-related integrals
|
|
|
|
do ixyz=1,ncart
|
|
call AOtoMO_transform_GHF(nBas,nBas2,Ca,Cb,dipole_int_AO(:,:,ixyz),dipole_int_MO(:,:,ixyz))
|
|
end do
|
|
|
|
! 4-index transform
|
|
|
|
call AOtoMO_integral_transform_GHF(nBas,nBas2,Ca,Ca,Ca,Ca,ERI_AO,ERI_tmp)
|
|
ERI_MO(:,:,:,:) = ERI_tmp(:,:,:,:)
|
|
|
|
call AOtoMO_integral_transform_GHF(nBas,nBas2,Ca,Cb,Ca,Cb,ERI_AO,ERI_tmp)
|
|
ERI_MO(:,:,:,:) = ERI_MO(:,:,:,:) + ERI_tmp(:,:,:,:)
|
|
|
|
call AOtoMO_integral_transform_GHF(nBas,nBas2,Cb,Ca,Cb,Ca,ERI_AO,ERI_tmp)
|
|
ERI_MO(:,:,:,:) = ERI_MO(:,:,:,:) + ERI_tmp(:,:,:,:)
|
|
|
|
call AOtoMO_integral_transform_GHF(nBas,nBas2,Cb,Cb,Cb,Cb,ERI_AO,ERI_tmp)
|
|
ERI_MO(:,:,:,:) = ERI_MO(:,:,:,:) + ERI_tmp(:,:,:,:)
|
|
|
|
deallocate(Ca,Cb,ERI_tmp)
|
|
|
|
call wall_time(end_AOtoMO)
|
|
|
|
t_AOtoMO = end_AOtoMO - start_AOtoMO
|
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for AO to MO transformation = ',t_AOtoMO,' seconds'
|
|
write(*,*)
|
|
|
|
!-----------------------------------!
|
|
! Stability analysis of HF solution !
|
|
!-----------------------------------!
|
|
|
|
nS = (nO - nC)*(nV - nR)
|
|
|
|
if(dostab) then
|
|
|
|
call wall_time(start_stab)
|
|
call GHF_stability(nBas2,nC,nO,nV,nR,nS,epsHF,ERI_MO)
|
|
call wall_time(end_stab)
|
|
|
|
t_stab = end_stab - start_stab
|
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for stability analysis = ',t_stab,' seconds'
|
|
write(*,*)
|
|
|
|
end if
|
|
|
|
!-----------------------!
|
|
! Moller-Plesset module !
|
|
!-----------------------!
|
|
|
|
doMP = doMP2
|
|
|
|
if(doMP) then
|
|
|
|
call wall_time(start_MP)
|
|
call GMP(doMP2,doMP3,reg_MP,nBas2,nC,nO,nV,nR,ERI_MO,ENuc,EHF,epsHF)
|
|
call wall_time(end_MP)
|
|
|
|
t_MP = end_MP - start_MP
|
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for MP = ',t_MP,' seconds'
|
|
write(*,*)
|
|
|
|
end if
|
|
|
|
!-----------------------------------!
|
|
! Random-phase approximation module !
|
|
!-----------------------------------!
|
|
|
|
doRPA = dophRPA .or. dophRPAx .or. doppRPA
|
|
|
|
if(doRPA) then
|
|
|
|
call wall_time(start_RPA)
|
|
call GRPA(dophRPA,dophRPAx,doppRPA,TDA,doACFDT,exchange_kernel,nBas2,nC,nO,nV,nR,nS,ENuc,EHF, &
|
|
ERI_MO,dipole_int_MO,epsHF,cHF,S)
|
|
call wall_time(end_RPA)
|
|
|
|
t_RPA = end_RPA - start_RPA
|
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for RPA = ',t_RPA,' seconds'
|
|
write(*,*)
|
|
|
|
end if
|
|
|
|
!-------------------------!
|
|
! Green's function module !
|
|
!-------------------------!
|
|
|
|
doGF = doG0F2 .or. doevGF2 .or. doqsGF2
|
|
|
|
if(doGF) then
|
|
|
|
call wall_time(start_GF)
|
|
call GGF(doG0F2,doevGF2,doqsGF2,maxSCF_GF,thresh_GF,max_diis_GF,dophBSE,doppBSE,TDA,dBSE,dTDA,lin_GF,eta_GF,reg_GF, &
|
|
nNuc,ZNuc,rNuc,ENuc,nBas2,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,epsHF)
|
|
call wall_time(end_GF)
|
|
|
|
t_GF = end_GF - start_GF
|
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for GF2 = ',t_GF,' seconds'
|
|
write(*,*)
|
|
|
|
end if
|
|
|
|
!-----------!
|
|
! GW module !
|
|
!-----------!
|
|
|
|
doGW = doG0W0 .or. doevGW .or. doqsGW
|
|
|
|
if(doGW) then
|
|
|
|
call wall_time(start_GW)
|
|
call GGW(doG0W0,doevGW,doqsGW,maxSCF_GW,thresh_GW,max_diis_GW,doACFDT,exchange_kernel,doXBS, &
|
|
dophBSE,dophBSE2,doppBSE,TDA_W,TDA,dBSE,dTDA,lin_GW,eta_GW,reg_GW,nNuc,ZNuc,rNuc,ENuc, &
|
|
nBas2,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,epsHF)
|
|
call wall_time(end_GW)
|
|
|
|
t_GW = end_GW - start_GW
|
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for GW = ',t_GW,' seconds'
|
|
write(*,*)
|
|
|
|
end if
|
|
|
|
end subroutine
|