program QuAcK implicit none include 'parameters.h' logical :: unrestricted = .false. logical :: doHF,doRHF,doUHF,doRMOM,doUMOM logical :: dostab logical :: doKS logical :: doMP,doMP2,doMP3 logical :: doCC,doCCD,dopCCD,doDCD,doCCSD,doCCSDT logical :: dodrCCD,dorCCD,docrCCD,dolCCD logical :: doCI,doCIS,doCIS_D,doCID,doCISD,doFCI logical :: doRPA,dophRPA,dophRPAx,docrRPA,doppRPA logical :: doGF,doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3 logical :: doGW,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW logical :: doGT,doG0T0pp,doevGTpp,doqsGTpp logical :: doG0T0eh,doevGTeh,doqsGTeh integer :: nNuc,nBas integer :: nEl(nspin) integer :: nC(nspin) integer :: nO(nspin) integer :: nV(nspin) integer :: nR(nspin) integer :: nS(nspin) double precision :: ENuc,EHF double precision,allocatable :: ZNuc(:),rNuc(:,:) double precision,allocatable :: cHF(:,:,:),epsHF(:,:),PHF(:,:,:) logical :: doACFDT logical :: exchange_kernel logical :: doXBS double precision,allocatable :: S(:,:) double precision,allocatable :: T(:,:) double precision,allocatable :: V(:,:) double precision,allocatable :: Hc(:,:) double precision,allocatable :: X(:,:) double precision,allocatable :: dipole_int_AO(:,:,:) double precision,allocatable :: dipole_int_MO(:,:,:) double precision,allocatable :: dipole_int_aa(:,:,:) double precision,allocatable :: dipole_int_bb(:,:,:) double precision,allocatable :: F_AO(:,:) double precision,allocatable :: F_MO(:,:) double precision,allocatable :: ERI_AO(:,:,:,:) double precision,allocatable :: ERI_MO(:,:,:,:) integer :: ixyz double precision,allocatable :: ERI_MO_aaaa(:,:,:,:) double precision,allocatable :: ERI_MO_aabb(:,:,:,:) double precision,allocatable :: ERI_MO_bbbb(:,:,:,:) double precision :: start_QuAcK ,end_QuAcK ,t_QuAcK double precision :: start_int ,end_int ,t_int double precision :: start_HF ,end_HF ,t_HF double precision :: start_stab ,end_stab ,t_stab double precision :: start_KS ,end_KS ,t_KS 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 integer :: maxSCF_HF,max_diis_HF double precision :: thresh_HF,level_shift logical :: DIIS_HF,guess_type,ortho_type,mix logical :: reg_MP integer :: maxSCF_CC,max_diis_CC double precision :: thresh_CC logical :: DIIS_CC logical :: singlet logical :: triplet logical :: spin_conserved logical :: spin_flip logical :: TDA integer :: maxSCF_GF,max_diis_GF,renorm_GF double precision :: thresh_GF logical :: DIIS_GF,lin_GF,reg_GF double precision :: eta_GF integer :: maxSCF_GW,max_diis_GW double precision :: thresh_GW logical :: DIIS_GW,TDA_W,lin_GW,reg_GW double precision :: eta_GW integer :: maxSCF_GT,max_diis_GT double precision :: thresh_GT logical :: DIIS_GT,TDA_T,lin_GT,reg_GT double precision :: eta_GT logical :: dophBSE,dophBSE2,doppBSE,dBSE,dTDA !-------------! ! Hello World ! !-------------! write(*,*) write(*,*) '******************************************************************************************' write(*,*) '* QuAcK QuAcK QuAcK *' write(*,*) '* __ __ __ __ __ __ __ __ __ *' write(*,*) '* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *' write(*,*) '* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *' write(*,*) '*|--------------------------------------------------------------------------------------|*' write(*,*) '******************************************************************************************' write(*,*) !-----------------------! ! Starting QuAcK timing ! !-----------------------! call wall_time(start_QuAcK) !------------------! ! Method selection ! !------------------! call read_methods(doRHF,doUHF,doRMOM,doUMOM,doKS, & doMP2,doMP3, & doCCD,dopCCD,doDCD,doCCSD,doCCSDT, & dodrCCD,dorCCD,docrCCD,dolCCD, & doCIS,doCIS_D,doCID,doCISD,doFCI, & dophRPA,dophRPAx,docrRPA,doppRPA, & doG0F2,doevGF2,doqsGF2, & doG0F3,doevGF3, & doG0W0,doevGW,doqsGW,doSRGqsGW, & doufG0W0,doufGW, & doG0T0pp,doevGTpp,doqsGTpp, & doG0T0eh,doevGTeh,doqsGTeh) !--------------------------! ! Read options for methods ! !--------------------------! call read_options(maxSCF_HF,thresh_HF,DIIS_HF,max_diis_HF,guess_type,ortho_type,mix,level_shift,dostab, & reg_MP, & maxSCF_CC,thresh_CC,DIIS_CC,max_diis_CC, & TDA,singlet,triplet,spin_conserved,spin_flip, & maxSCF_GF,thresh_GF,DIIS_GF,max_diis_GF,lin_GF,eta_GF,renorm_GF,reg_GF, & maxSCF_GW,thresh_GW,DIIS_GW,max_diis_GW,lin_GW,eta_GW,reg_GW,TDA_W, & maxSCF_GT,thresh_GT,DIIS_GT,max_diis_GT,lin_GT,eta_GT,reg_GT,TDA_T, & doACFDT,exchange_kernel,doXBS, & dophBSE,dophBSE2,doppBSE,dBSE,dTDA) !------------------------------------------------! ! Read input information ! !------------------------------------------------! ! nC = number of core orbitals ! ! nO = number of occupied orbitals ! ! nV = number of virtual orbitals (see below) ! ! nR = number of Rydberg orbitals ! ! nBas = number of basis functions (see below) ! ! = nO + nV ! ! nS = number of single excitation ! ! = nO*nV ! !------------------------------------------------! call read_molecule(nNuc,nEl,nO,nC,nR) allocate(ZNuc(nNuc),rNuc(nNuc,ncart)) ! Read geometry call read_geometry(nNuc,ZNuc,rNuc,ENuc) !---------------------------------------! ! Read basis set information from PySCF ! !---------------------------------------! call read_basis_pyscf (nBas,nO,nV) nS(:) = (nO(:) - nC(:))*(nV(:) - nR(:)) !--------------------------------------! ! Read one- and two-electron integrals ! !--------------------------------------! ! Memory allocation for one- and two-electron integrals allocate(cHF(nBas,nBas,nspin),epsHF(nBas,nspin),PHF(nBas,nBas,nspin),S(nBas,nBas),T(nBas,nBas), & V(nBas,nBas),Hc(nBas,nBas),X(nBas,nBas),ERI_AO(nBas,nBas,nBas,nBas),dipole_int_AO(nBas,nBas,ncart), & dipole_int_MO(nBas,nBas,ncart),F_AO(nBas,nBas)) ! Read integrals call wall_time(start_int) call read_integrals(nBas,S,T,V,Hc,ERI_AO) call read_dipole_integrals(nBas,dipole_int_AO) call wall_time(end_int) t_int = end_int - start_int write(*,*) write(*,'(A65,1X,F9.3,A8)') 'Total wall time for reading integrals = ',t_int,' seconds' write(*,*) ! Compute orthogonalization matrix call orthogonalization_matrix(ortho_type,nBas,S,X) !---------------------! ! Hartree-Fock module ! !---------------------! doHF = doRHF .or. doUHF .or. doRMOM .or. doUMOM if(doHF) then call wall_time(start_HF) call HF(doRHF,doUHF,doRMOM,doUMOM,unrestricted,maxSCF_HF,thresh_HF,max_diis_HF, & guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc,nBas,nO,S,T,V,Hc,F_AO, & 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 wall time for HF = ',t_HF,' seconds' write(*,*) end if !------------------! ! Kohn-Sham module ! !------------------! if(doKS) then ! Switch on the unrestricted flag unrestricted = .true. 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,nEl,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,EHF,epsHF,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(*,*) if(unrestricted) then ! Read and transform dipole-related integrals allocate(dipole_int_aa(nBas,nBas,ncart),dipole_int_bb(nBas,nBas,ncart)) dipole_int_aa(:,:,:) = dipole_int_AO(:,:,:) dipole_int_bb(:,:,:) = dipole_int_AO(:,:,:) do ixyz=1,ncart call AOtoMO_transform(nBas,cHF(:,:,1),dipole_int_aa(:,:,ixyz)) call AOtoMO_transform(nBas,cHF(:,:,2),dipole_int_bb(:,:,ixyz)) end do ! Memory allocation allocate(ERI_MO_aaaa(nBas,nBas,nBas,nBas),ERI_MO_aabb(nBas,nBas,nBas,nBas),ERI_MO_bbbb(nBas,nBas,nBas,nBas)) ! 4-index transform for (aa|aa) block call AOtoMO_integral_transform(1,1,1,1,nBas,cHF,ERI_AO,ERI_MO_aaaa) ! 4-index transform for (aa|bb) block call AOtoMO_integral_transform(1,1,2,2,nBas,cHF,ERI_AO,ERI_MO_aabb) ! 4-index transform for (bb|bb) block call AOtoMO_integral_transform(2,2,2,2,nBas,cHF,ERI_AO,ERI_MO_bbbb) else ! Memory allocation allocate(ERI_MO(nBas,nBas,nBas,nBas),F_MO(nBas,nBas)) ! Read and transform dipole-related integrals dipole_int_MO(:,:,:) = dipole_int_AO(:,:,:) do ixyz=1,ncart call AOtoMO_transform(nBas,cHF,dipole_int_MO(:,:,ixyz)) end do ! 4-index transform call AOtoMO_integral_transform(1,1,1,1,nBas,cHF,ERI_AO,ERI_MO) F_MO(:,:) = F_AO(:,:) call AOtoMO_transform(nBas,cHF,F_MO) end if call wall_time(end_AOtoMO) t_AOtoMO = end_AOtoMO - start_AOtoMO write(*,'(A65,1X,F9.3,A8)') 'Total wall time for AO to MO transformation = ',t_AOtoMO,' seconds' write(*,*) !-----------------------------------! ! Stability analysis of HF solution ! !-----------------------------------! if(dostab) then call wall_time(start_stab) if(unrestricted) then call UHF_stability(nBas,nC,nO,nV,nR,nS,epsHF,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb) else call RHF_stability(nBas,nC,nO,nV,nR,nS,epsHF,ERI_MO) end if 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 MP(doMP2,doMP3,unrestricted,reg_MP,nBas,nC,nO,nV,nR,ERI_MO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,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 !------------------------! ! 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 CC(doCCD,dopCCD,doDCD,doCCSD,doCCSDT,dodrCCD,dorCCD,docrCCD,dolCCD, & maxSCF_CC,thresh_CC,max_diis_CC,nBas,nC,nO,nV,nR,ERI_MO,ENuc,EHF,epsHF) 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 CI(doCIS,doCIS_D,doCID,doCISD,doFCI,unrestricted,singlet,triplet,spin_conserved,spin_flip, & nBas,nC,nO,nV,nR,nS,ERI_MO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_MO,dipole_int_aa,dipole_int_bb, & epsHF,EHF,cHF,S,F_MO) 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 RPA(dophRPA,dophRPAx,docrRPA,doppRPA,unrestricted, & TDA,doACFDT,exchange_kernel,singlet,triplet,spin_conserved,spin_flip, & nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_MO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb, & dipole_int_MO,dipole_int_aa,dipole_int_bb,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 .or. doG0F3 .or. doevGF3 if(doGF) then call wall_time(start_GF) call GF(doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3,unrestricted,renorm_GF,maxSCF_GF,thresh_GF,max_diis_GF, & dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,triplet,spin_conserved,spin_flip,lin_GF,eta_GF,reg_GF, & nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI_MO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb, & dipole_int_AO,dipole_int_MO,dipole_int_aa,dipole_int_bb,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 .or. doufG0W0 .or. doufGW .or. doSRGqsGW if(doGW) then call wall_time(start_GW) call GW(doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,unrestricted,maxSCF_GW,thresh_GW,max_diis_GW,doACFDT, & exchange_kernel,doXBS,dophBSE,dophBSE2,doppBSE,TDA_W,TDA,dBSE,dTDA,singlet,triplet,spin_conserved,spin_flip, & lin_GW,eta_GW,reg_GW,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc, & ERI_AO,ERI_MO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_AO,dipole_int_MO,dipole_int_aa,dipole_int_bb, & 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 !-----------------! ! T-matrix module ! !-----------------! doGT = doG0T0pp .or. doevGTpp .or. doqsGTpp .or. doG0T0eh .or. doevGTeh .or. doqsGTeh if(doGT) then call wall_time(start_GT) call GT(doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,unrestricted,maxSCF_GT,thresh_GT,max_diis_GT,doACFDT, & exchange_kernel,doXBS,dophBSE,dophBSE2,doppBSE,TDA_T,TDA,dBSE,dTDA,singlet,triplet,spin_conserved,spin_flip, & lin_GT,eta_GT,reg_GT,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc, & ERI_AO,ERI_MO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_AO,dipole_int_MO,dipole_int_aa,dipole_int_bb, & PHF,cHF,epsHF) 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 of QuAcK ! !--------------! call wall_time(end_QuAcK) t_QuAcK = end_QuAcK - start_QuAcK write(*,'(A65,1X,F9.3,A8)') 'Total wall time for QuAcK = ',t_QuAcK,' seconds' write(*,*) end program