mirror of https://github.com/pfloos/quack
357 lines
12 KiB
Fortran
357 lines
12 KiB
Fortran
subroutine UQuAcK(dotest,doUHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
|
|
dodrCCD,dorCCD,docrCCD,dolCCD,doCIS,doCIS_D,doCID,doCISD,doFCI,dophRPA,dophRPAx,docrRPA,doppRPA, &
|
|
doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW, &
|
|
doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,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,maxSCF_CC,max_diis_CC,thresh_CC,spin_conserved,spin_flip,TDA, &
|
|
maxSCF_GF,max_diis_GF,renorm_GF,thresh_GF,lin_GF,reg_GF,eta_GF,maxSCF_GW,max_diis_GW,thresh_GW, &
|
|
TDA_W,lin_GW,reg_GW,eta_GW,maxSCF_GT,max_diis_GT,thresh_GT,TDA_T,lin_GT,reg_GT,eta_GT, &
|
|
dophBSE,dophBSE2,doppBSE,dBSE,dTDA,doACFDT,exchange_kernel,doXBS)
|
|
|
|
implicit none
|
|
include 'parameters.h'
|
|
|
|
logical,intent(in) :: dotest
|
|
|
|
logical,intent(in) :: doUHF
|
|
logical,intent(in) :: dostab
|
|
logical,intent(in) :: dosearch
|
|
logical,intent(in) :: doMP2,doMP3
|
|
logical,intent(in) :: doCCD,dopCCD,doDCD,doCCSD,doCCSDT
|
|
logical,intent(in) :: dodrCCD,dorCCD,docrCCD,dolCCD
|
|
logical,intent(in) :: doCIS,doCIS_D,doCID,doCISD,doFCI
|
|
logical,intent(in) :: dophRPA,dophRPAx,docrRPA,doppRPA
|
|
logical,intent(in) :: doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3
|
|
logical,intent(in) :: doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW
|
|
logical,intent(in) :: doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh
|
|
|
|
integer,intent(in) :: nNuc,nBas
|
|
integer,intent(in) :: nC(nspin)
|
|
integer,intent(in) :: nO(nspin)
|
|
integer,intent(in) :: nV(nspin)
|
|
integer,intent(in) :: nR(nspin)
|
|
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
|
|
integer,intent(in) :: guess_type
|
|
|
|
logical,intent(in) :: reg_MP
|
|
|
|
integer,intent(in) :: maxSCF_CC,max_diis_CC
|
|
double precision,intent(in) :: thresh_CC
|
|
|
|
logical,intent(in) :: spin_conserved
|
|
logical,intent(in) :: spin_flip
|
|
logical,intent(in) :: TDA
|
|
|
|
integer,intent(in) :: maxSCF_GF,max_diis_GF,renorm_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
|
|
|
|
integer,intent(in) :: maxSCF_GT,max_diis_GT
|
|
double precision,intent(in) :: thresh_GT
|
|
logical,intent(in) :: TDA_T,lin_GT,reg_GT
|
|
double precision,intent(in) :: eta_GT
|
|
|
|
logical,intent(in) :: dophBSE,dophBSE2,doppBSE,dBSE,dTDA
|
|
logical,intent(in) :: doACFDT,exchange_kernel,doXBS
|
|
|
|
! Local variables
|
|
|
|
logical :: doMP,doCC,doCI,doRPA,doGF,doGW,doGT
|
|
|
|
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_CC ,end_CC ,t_CC
|
|
double precision :: start_CI ,end_CI ,t_CI
|
|
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 :: start_GT ,end_GT ,t_GT
|
|
|
|
double precision,allocatable :: cHF(:,:,:),eHF(:,:),PHF(:,:,:)
|
|
double precision :: EUHF
|
|
double precision,allocatable :: dipole_int_aa(:,:,:),dipole_int_bb(:,:,:)
|
|
double precision,allocatable :: ERI_aaaa(:,:,:,:),ERI_aabb(:,:,:,:),ERI_bbbb(:,:,:,:)
|
|
integer :: ixyz
|
|
integer :: nS(nspin)
|
|
|
|
write(*,*)
|
|
write(*,*) '********************************'
|
|
write(*,*) '* Unrestricted Branch of QuAcK *'
|
|
write(*,*) '********************************'
|
|
write(*,*)
|
|
|
|
!-------------------!
|
|
! Memory allocation !
|
|
!-------------------!
|
|
|
|
allocate(cHF(nBas,nBas,nspin),eHF(nBas,nspin),PHF(nBas,nBas,nspin), &
|
|
dipole_int_aa(nBas,nBas,ncart),dipole_int_bb(nBas,nBas,ncart), &
|
|
ERI_aaaa(nBas,nBas,nBas,nBas),ERI_aabb(nBas,nBas,nBas,nBas), &
|
|
ERI_bbbb(nBas,nBas,nBas,nBas))
|
|
|
|
!---------------------!
|
|
! Hartree-Fock module !
|
|
!---------------------!
|
|
|
|
if(doUHF) then
|
|
|
|
call wall_time(start_HF)
|
|
call UHF(dotest,maxSCF_HF,thresh_HF,max_diis_HF,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc, &
|
|
nBas,nO,S,T,V,Hc,ERI_AO,dipole_int_AO,X,EUHF,eHF,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
|
|
|
|
!------------------!
|
|
! Kohn-Sham module !
|
|
!------------------!
|
|
|
|
! if(doKS) then
|
|
|
|
! call wall_time(start_KS)
|
|
! write(*,*)
|
|
! write(*,*) 'KS module has been disabled for now! Sorry.'
|
|
! write(*,*)
|
|
! call eDFT(maxSCF_HF,thresh_HF,max_diis_HF,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc,nBas,nC, &
|
|
! nO,nV,nR,nShell,TotAngMomShell,CenterShell,KShell,DShell,ExpShell, &
|
|
! max_ang_mom,min_exponent,max_exponent,S,T,V,Hc,X,ERI_AO,dipole_int_AO,EUHF,eHF,cHF,PHF,Vxc)
|
|
! call wall_time(end_KS)
|
|
|
|
! t_KS = end_KS - start_KS
|
|
! write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for KS = ',t_KS,' seconds'
|
|
! write(*,*)
|
|
|
|
! end if
|
|
|
|
!----------------------------------!
|
|
! AO to MO integral transformation !
|
|
!----------------------------------!
|
|
|
|
call wall_time(start_AOtoMO)
|
|
|
|
write(*,*)
|
|
write(*,*) 'AO to MO transformation... Please be patient'
|
|
write(*,*)
|
|
|
|
! Read and transform dipole-related integrals
|
|
|
|
do ixyz=1,ncart
|
|
call AOtoMO(nBas,cHF(:,:,1),dipole_int_AO(:,:,ixyz),dipole_int_aa(:,:,ixyz))
|
|
call AOtoMO(nBas,cHF(:,:,2),dipole_int_AO(:,:,ixyz),dipole_int_bb(:,:,ixyz))
|
|
end do
|
|
|
|
! 4-index transform for (aa|aa) block
|
|
|
|
call AOtoMO_ERI_UHF(1,1,nBas,cHF,ERI_AO,ERI_aaaa)
|
|
|
|
! 4-index transform for (aa|bb) block
|
|
|
|
call AOtoMO_ERI_UHF(1,2,nBas,cHF,ERI_AO,ERI_aabb)
|
|
|
|
! 4-index transform for (bb|bb) block
|
|
|
|
call AOtoMO_ERI_UHF(2,2,nBas,cHF,ERI_AO,ERI_bbbb)
|
|
|
|
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 UHF_stability(nBas,nC,nO,nV,nR,nS,eHF,ERI_aaaa,ERI_aabb,ERI_bbbb)
|
|
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
|
|
|
|
if(dosearch) then
|
|
|
|
call wall_time(start_stab)
|
|
call UHF_search(maxSCF_HF,thresh_HF,max_diis_HF,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc, &
|
|
nBas,nC,nO,nV,nR,S,T,V,Hc,ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_AO, &
|
|
dipole_int_aa,dipole_int_bb,X,EUHF,eHF,cHF,PHF)
|
|
|
|
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 .or. doMP3
|
|
|
|
if(doMP) then
|
|
|
|
call wall_time(start_MP)
|
|
call UMP(dotest,doMP2,doMP3,reg_MP,nBas,nC,nO,nV,nR,ERI_aaaa,ERI_aabb,ERI_bbbb,ENuc,EUHF,eHF)
|
|
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
|
|
|
|
!------------------------!
|
|
! Coupled-cluster module !
|
|
!------------------------!
|
|
|
|
doCC = doCCD .or. dopCCD .or. doDCD .or. doCCSD .or. doCCSDT .or. &
|
|
dodrCCD .or. dorCCD .or. docrCCD .or. dolCCD
|
|
|
|
if(doCC) then
|
|
|
|
call wall_time(start_CC)
|
|
call wall_time(end_CC)
|
|
|
|
t_CC = end_CC - start_CC
|
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for CC = ',t_CC,' seconds'
|
|
write(*,*)
|
|
|
|
end if
|
|
|
|
!----------------------------------!
|
|
! Configuration interaction module !
|
|
!----------------------------------!
|
|
|
|
doCI = doCIS .or. doCID .or. doCISD .or. doFCI
|
|
|
|
if(doCI) then
|
|
|
|
call wall_time(start_CI)
|
|
call UCI(dotest,doCIS,doCIS_D,doCID,doCISD,doFCI,spin_conserved,spin_flip,nBas,nC,nO,nV,nR,nS, &
|
|
ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,eHF,EUHF,cHF,S)
|
|
call wall_time(end_CI)
|
|
|
|
t_CI = end_CI - start_CI
|
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for CI = ',t_CI,' seconds'
|
|
write(*,*)
|
|
|
|
end if
|
|
|
|
!-----------------------------------!
|
|
! Random-phase approximation module !
|
|
!-----------------------------------!
|
|
|
|
doRPA = dophRPA .or. dophRPAx .or. docrRPA .or. doppRPA
|
|
|
|
if(doRPA) then
|
|
|
|
call wall_time(start_RPA)
|
|
call URPA(dotest,dophRPA,dophRPAx,docrRPA,doppRPA,TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip, &
|
|
nBas,nC,nO,nV,nR,nS,ENuc,EUHF,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,eHF,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 .or. doufG0F02 .or. doG0F3 .or. doevGF3
|
|
|
|
if(doGF) then
|
|
|
|
call wall_time(start_GF)
|
|
call UGF(dotest,doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3,renorm_GF,maxSCF_GF,thresh_GF,max_diis_GF, &
|
|
dophBSE,doppBSE,TDA,dBSE,dTDA,spin_conserved,spin_flip,lin_GF,eta_GF,reg_GF, &
|
|
nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EUHF,S,X,T,V,Hc,ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb, &
|
|
dipole_int_AO,dipole_int_aa,dipole_int_bb,PHF,cHF,eHF)
|
|
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 .or. doufG0W0 .or. doufGW .or. doSRGqsGW
|
|
|
|
if(doGW) then
|
|
|
|
call wall_time(start_GW)
|
|
call UGW(dotest,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF_GW,thresh_GW,max_diis_GW, &
|
|
doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,doppBSE,TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip, &
|
|
lin_GW,eta_GW,reg_GW,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EUHF,S,X,T,V,Hc, &
|
|
ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_AO,dipole_int_aa,dipole_int_bb,PHF,cHF,eHF)
|
|
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
|
|
|
|
!-----------------!
|
|
! T-matrix module !
|
|
!-----------------!
|
|
|
|
doGT = doG0T0pp .or. doevGTpp .or. doqsGTpp .or. doG0T0eh .or. doevGTeh .or. doqsGTeh
|
|
|
|
if(doGT) then
|
|
|
|
call wall_time(start_GT)
|
|
call UGT(dotest,doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,maxSCF_GT,thresh_GT,max_diis_GT, &
|
|
doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,doppBSE,TDA_T,TDA,dBSE,dTDA,spin_conserved,spin_flip, &
|
|
lin_GT,eta_GT,reg_GT,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EUHF,S,X,T,V,Hc, &
|
|
ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_AO,dipole_int_aa,dipole_int_bb,PHF,cHF,eHF)
|
|
call wall_time(end_GT)
|
|
|
|
t_GT = end_GT - start_GT
|
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for GT = ',t_GT,' seconds'
|
|
write(*,*)
|
|
|
|
end if
|
|
|
|
end subroutine
|