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https://github.com/pfloos/quack
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clean up
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src/MCQC/quack.f90
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552
src/MCQC/quack.f90
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@ -0,0 +1,552 @@
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program QuAcK
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implicit none
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include 'parameters.h'
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logical :: doRHF,doUHF,doMOM
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logical :: doMP2,doMP3,doMP2F12
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logical :: doCCD,doCCSD,doCCSDT
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logical :: doCIS,doTDHF,doADC
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logical :: doGF2,doGF3
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logical :: doG0W0,doevGW,doqsGW
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logical :: doMCMP2,doMinMCMP2
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logical :: doeNcusp
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integer :: nNuc,nBas,nBasCABS
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integer :: nEl(nspin),nC(nspin),nO(nspin),nV(nspin),nR(nspin),nS(nspin)
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double precision :: ENuc,ERHF,EUHF,Norm
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double precision :: EcMP2(3),EcMP3,EcMP2F12(3),EcMCMP2(3),Err_EcMCMP2(3),Var_EcMCMP2(3)
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double precision,allocatable :: ZNuc(:),rNuc(:,:)
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double precision,allocatable :: cHF(:,:,:),eHF(:,:),PHF(:,:,:)
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double precision,allocatable :: eG0W0(:)
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integer :: nShell
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integer,allocatable :: TotAngMomShell(:),KShell(:)
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double precision,allocatable :: CenterShell(:,:),DShell(:,:),ExpShell(:,:)
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integer :: TrialType
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double precision,allocatable :: cTrial(:),gradient(:),hessian(:,:)
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double precision,allocatable :: S(:,:),T(:,:),V(:,:),Hc(:,:),X(:,:)
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double precision,allocatable :: ERI_AO_basis(:,:,:,:),ERI_MO_basis(:,:,:,:)
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double precision,allocatable :: F12(:,:,:,:),Yuk(:,:,:,:),FC(:,:,:,:,:,:)
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double precision :: start_HF ,end_HF ,t_HF
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double precision :: start_MOM ,end_MOM ,t_MOM
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double precision :: start_CCD ,end_CCD ,t_CCD
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double precision :: start_CCSD ,end_CCSD ,t_CCSD
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double precision :: start_CIS ,end_CIS ,t_CIS
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double precision :: start_TDHF ,end_TDHF ,t_TDHF
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double precision :: start_ADC ,end_ADC ,t_ADC
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double precision :: start_GF2 ,end_GF2 ,t_GF2
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double precision :: start_GF3 ,end_GF3 ,t_GF3
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double precision :: start_G0W0 ,end_G0W0 ,t_G0W0
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double precision :: start_evGW ,end_evGW ,t_evGW
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double precision :: start_qsGW ,end_qsGW ,t_qsGW
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double precision :: start_eNcusp ,end_eNcusp ,t_eNcusp
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double precision :: start_MP2 ,end_MP2 ,t_MP2
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double precision :: start_MP3 ,end_MP3 ,t_MP3
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double precision :: start_MP2F12 ,end_MP2F12 ,t_MP2F12
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double precision :: start_MCMP2 ,end_MCMP2 ,t_MCMP2
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double precision :: start_MinMCMP2,end_MinMCMP2,t_MinMCMP2
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integer :: maxSCF_HF,n_diis_HF
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double precision :: thresh_HF
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logical :: DIIS_HF,guess_type,ortho_type
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integer :: maxSCF_CC,n_diis_CC
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double precision :: thresh_CC
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logical :: DIIS_CC
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logical :: singlet_manifold,triplet_manifold
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integer :: maxSCF_GF,n_diis_GF,renormalization
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double precision :: thresh_GF
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logical :: DIIS_GF
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integer :: maxSCF_GW,n_diis_GW
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double precision :: thresh_GW
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logical :: DIIS_GW,COHSEX,SOSEX,BSE,TDA,G0W,GW0,linearize
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integer :: nMC,nEq,nWalk,nPrint,iSeed
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double precision :: dt
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logical :: doDrift
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! Hello World
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write(*,*)
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write(*,*) '******************************************************************************************'
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write(*,*) '* QuAcK QuAcK QuAcK *'
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write(*,*) '* __ __ __ __ __ __ __ __ __ *'
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write(*,*) '* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *'
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write(*,*) '* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *'
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write(*,*) '*|--------------------------------------------------------------------------------------|*'
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write(*,*) '******************************************************************************************'
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write(*,*)
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! Which calculations do you want to do?
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call read_methods(doRHF,doUHF,doMOM, &
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doMP2,doMP3,doMP2F12, &
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doCCD,doCCSD,doCCSDT, &
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doCIS,doTDHF,doADC, &
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doGF2,doGF3, &
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doG0W0,doevGW,doqsGW, &
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doMCMP2)
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! Read options for methods
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call read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_type, &
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maxSCF_CC,thresh_CC,DIIS_CC,n_diis_CC, &
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singlet_manifold,triplet_manifold, &
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maxSCF_GF,thresh_GF,DIIS_GF,n_diis_GF,renormalization, &
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maxSCF_GW,thresh_GW,DIIS_GW,n_diis_GW,COHSEX,SOSEX,BSE,TDA,G0W,GW0,linearize, &
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nMC,nEq,nWalk,dt,nPrint,iSeed,doDrift)
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! Weird stuff
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doeNCusp = .false.
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doMinMCMP2 = .false.
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!------------------------------------------------------------------------
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! Read input information
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!------------------------------------------------------------------------
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! Read number of atoms, number of electrons of the system
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! nC = number of core orbitals
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! nO = number of occupied orbitals
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! nV = number of virtual orbitals (see below)
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! nR = number of Rydberg orbitals
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! nBas = number of basis functions (see below)
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! = nO + nV
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! nS = number of single excitation
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! = nO*nV
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call read_molecule(nNuc,nEl,nO,nC,nR)
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allocate(ZNuc(nNuc),rNuc(nNuc,3))
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! Read geometry
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call read_geometry(nNuc,ZNuc,rNuc,ENuc)
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allocate(CenterShell(maxShell,3),TotAngMomShell(maxShell),KShell(maxShell), &
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DShell(maxShell,maxK),ExpShell(maxShell,maxK))
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!------------------------------------------------------------------------
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! Read basis set information
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!------------------------------------------------------------------------
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call read_basis(nNuc,rNuc,nBas,nO,nV,nShell,TotAngMomShell,CenterShell,KShell,DShell,ExpShell)
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nS(:) = nO(:)*nV(:)
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!------------------------------------------------------------------------
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! Read auxiliary basis set information
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!------------------------------------------------------------------------
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! call ReadAuxBasis(nNuc,rNuc,nShell,CenterShell,TotAngMomShell,KShell,DShell,ExpShell)
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! Compute the number of basis functions
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! call CalcNBasis(nShell,TotAngMomShell,nA)
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! Number of virtual orbitals in complete space
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! nBasCABS = nA - nBas
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!------------------------------------------------------------------------
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! Read one- and two-electron integrals
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!------------------------------------------------------------------------
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! Memory allocation for one- and two-electron integrals
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allocate(cHF(nBas,nBas,nspin),eHF(nBas,nspin),eG0W0(nBas),PHF(nBas,nBas,nspin), &
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S(nBas,nBas),T(nBas,nBas),V(nBas,nBas),Hc(nBas,nBas),X(nBas,nBas), &
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ERI_AO_basis(nBas,nBas,nBas,nBas),ERI_MO_basis(nBas,nBas,nBas,nBas))
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! Read integrals
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call read_integrals(nBas,S,T,V,Hc,ERI_AO_basis)
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! Compute orthogonalization matrix
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call orthogonalization_matrix(ortho_type,nBas,S,X)
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!------------------------------------------------------------------------
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! Compute RHF energy
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!------------------------------------------------------------------------
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if(doRHF) then
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call cpu_time(start_HF)
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! call SPHF(maxSCF_HF,thresh_HF,n_diis_HF,guess_type, &
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! nBas,nEl,S,T,V,Hc,ERI_AO_basis,X,ENuc,ERHF,cHF,eHF,PHF)
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call RHF(maxSCF_HF,thresh_HF,n_diis_HF,guess_type, &
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nBas,nO,S,T,V,Hc,ERI_AO_basis,X,ENuc,ERHF,cHF,eHF,PHF)
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call cpu_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 HF = ',t_HF,' seconds'
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write(*,*)
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endif
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!------------------------------------------------------------------------
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! Compute RHF energy
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!------------------------------------------------------------------------
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if(doUHF) then
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nO(2) = nO(1)
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call cpu_time(start_HF)
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call UHF(maxSCF_HF,thresh_HF,n_diis_HF,guess_type, &
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nBas,nO,S,T,V,Hc,ERI_AO_basis,X,ENuc,EUHF)
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call cpu_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 HF = ',t_HF,' seconds'
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write(*,*)
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endif
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!------------------------------------------------------------------------
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! Maximum overlap method
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!------------------------------------------------------------------------
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if(doMOM) then
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call cpu_time(start_MOM)
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call MOM(maxSCF_HF,thresh_HF,n_diis_HF, &
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nBas,nO,S,T,V,Hc,ERI_AO_basis,X,ENuc,ERHF,cHF,eHF,PHF)
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call cpu_time(end_MOM)
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t_MOM = end_MOM - start_MOM
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for MOM = ',t_MOM,' seconds'
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write(*,*)
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endif
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!------------------------------------------------------------------------
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! AO to MO integral transform for post-HF methods
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!------------------------------------------------------------------------
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call AOtoMO_integral_transform(nBas,cHF,ERI_AO_basis,ERI_MO_basis)
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!------------------------------------------------------------------------
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! Compute MP2 energy
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!------------------------------------------------------------------------
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if(doMP2) then
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call cpu_time(start_MP2)
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! call SPMP2(nBas,nC,nEl,nBas-nEl,nR,ERI_MO_basis,ENuc,ERHF,eHF,EcMP2)
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call MP2(nBas,nC,nO,nV,nR,ERI_MO_basis,ENuc,ERHF,eHF,EcMP2)
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call cpu_time(end_MP2)
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t_MP2 = end_MP2 - start_MP2
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for MP2 = ',t_MP2,' seconds'
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write(*,*)
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endif
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!------------------------------------------------------------------------
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! Compute MP3 energy
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!------------------------------------------------------------------------
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if(doMP3) then
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call cpu_time(start_MP3)
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call MP3(nBas,nEl,ERI_MO_basis,eHF,ENuc,ERHF)
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call cpu_time(end_MP3)
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t_MP3 = end_MP3 - start_MP3
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for MP3 = ',t_MP3,' seconds'
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write(*,*)
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endif
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!------------------------------------------------------------------------
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! Compute MP2-F12 energy
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!------------------------------------------------------------------------
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if(doMP2F12) then
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call cpu_time(start_MP2F12)
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! Memory allocation for one- and two-electron integrals
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allocate(F12(nBas,nBas,nBas,nBas),Yuk(nBas,nBas,nBas,nBas),FC(nBas,nBas,nBas,nBas,nBas,nBas))
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! Read integrals
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call read_F12_integrals(nBas,S,ERI_AO_basis,F12,Yuk,FC)
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call MP2F12(nBas,nC,nO,nV,ERI_AO_basis,F12,Yuk,FC,ERHF,eHF,cHF)
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call cpu_time(end_MP2F12)
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t_MP2F12 = end_MP2F12 - start_MP2F12
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for MP2-F12 = ',t_MP2F12,' seconds'
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write(*,*)
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endif
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!------------------------------------------------------------------------
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! Perform CCD calculation
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!------------------------------------------------------------------------
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if(doCCD) then
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call cpu_time(start_CCD)
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call CCD(maxSCF_CC,thresh_CC,n_diis_CC,nBas,nEl,ERI_MO_basis,ENuc,ERHF,eHF)
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call cpu_time(end_CCD)
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t_CCD = end_CCD - start_CCD
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for CCD = ',t_CCD,' seconds'
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write(*,*)
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endif
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!------------------------------------------------------------------------
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! Perform CCSD or CCSD(T) calculation
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!------------------------------------------------------------------------
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if(doCCSD) then
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call cpu_time(start_CCSD)
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call CCSD(maxSCF_CC,thresh_CC,n_diis_CC,doCCSDT,nBas,nEl,ERI_MO_basis,ENuc,ERHF,eHF)
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call cpu_time(end_CCSD)
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t_CCSD = end_CCSD - start_CCSD
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for CCSD or CCSD(T)= ',t_CCSD,' seconds'
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write(*,*)
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end if
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!------------------------------------------------------------------------
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! Compute CIS excitations
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!------------------------------------------------------------------------
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if(doCIS) then
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call cpu_time(start_CIS)
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call CIS(singlet_manifold,triplet_manifold, &
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nBas,nC,nO,nV,nR,nS,ERI_MO_basis,eHF)
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call cpu_time(end_CIS)
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t_CIS = end_CIS - start_CIS
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for CIS = ',t_CIS,' seconds'
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write(*,*)
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endif
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!------------------------------------------------------------------------
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! Compute TDHF excitations
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!------------------------------------------------------------------------
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if(doTDHF) then
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call cpu_time(start_TDHF)
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call TDHF(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,nS,ERI_MO_basis,eHF)
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! call SPTDHF(singlet_manifold,triplet_manifold,nBas,nC,nEl,nBas-nEl,nR,nEl*(nBas-nEl),ERI_MO_basis,eHF)
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call cpu_time(end_TDHF)
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t_TDHF = end_TDHF - start_TDHF
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for TDHF = ',t_TDHF,' seconds'
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write(*,*)
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endif
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!------------------------------------------------------------------------
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! Compute ADC excitations
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!------------------------------------------------------------------------
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if(doADC) then
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call cpu_time(start_ADC)
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call ADC(singlet_manifold,triplet_manifold,maxSCF_GF,thresh_GF,n_diis_GF,nBas,nC,nO,nV,nR,eHF,ERI_MO_basis)
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call cpu_time(end_ADC)
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t_ADC = end_ADC - start_ADC
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for ADC = ',t_ADC,' seconds'
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write(*,*)
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endif
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!------------------------------------------------------------------------
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! Compute GF2 electronic binding energies
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!------------------------------------------------------------------------
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if(doGF2) then
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call cpu_time(start_GF2)
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! call GF2(maxSCF_GF,thresh_GF,n_diis_GF,nBas,nC,nO,nV,nR,ERI_MO_basis,eHF)
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call GF2_diag(maxSCF_GF,thresh_GF,n_diis_GF,nBas,nC,nO,nV,nR,ERI_MO_basis,eHF)
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call cpu_time(end_GF2)
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t_GF2 = end_GF2 - start_GF2
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for GF2 = ',t_GF2,' seconds'
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write(*,*)
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endif
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!------------------------------------------------------------------------
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! Compute GF3 electronic binding energies
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!------------------------------------------------------------------------
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if(doGF3) then
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call cpu_time(start_GF3)
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call GF3_diag(maxSCF_GF,thresh_GF,n_diis_GF,renormalization,nBas,nC,nO,nV,nR,ERI_MO_basis,eHF)
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call cpu_time(end_GF3)
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t_GF3 = end_GF3 - start_GF3
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for GF3 = ',t_GF3,' seconds'
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write(*,*)
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endif
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!------------------------------------------------------------------------
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! Perform G0W0 calculatiom
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!------------------------------------------------------------------------
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eG0W0(:) = eHF(:,1)
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if(doG0W0) then
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call cpu_time(start_G0W0)
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call G0W0(COHSEX,SOSEX,BSE,TDA,singlet_manifold,triplet_manifold, &
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nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,PHF,ERI_AO_basis,ERI_MO_basis,cHF,eHF,eG0W0)
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call cpu_time(end_G0W0)
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t_G0W0 = end_G0W0 - start_G0W0
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for G0W0 = ',t_G0W0,' seconds'
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write(*,*)
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endif
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!------------------------------------------------------------------------
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! Perform evGW calculation
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!------------------------------------------------------------------------
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if(doevGW) then
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call cpu_time(start_evGW)
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call evGW(maxSCF_GW,thresh_GW,n_diis_GW, &
|
||||
COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_manifold,triplet_manifold,linearize, &
|
||||
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,ERI_AO_basis,ERI_MO_basis,PHF,cHF,eHF,eHF)
|
||||
call cpu_time(end_evGW)
|
||||
|
||||
t_evGW = end_evGW - start_evGW
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for evGW = ',t_evGW,' seconds'
|
||||
write(*,*)
|
||||
|
||||
endif
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Perform qsGW calculation
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
if(doqsGW) then
|
||||
|
||||
call cpu_time(start_qsGW)
|
||||
call qsGW(maxSCF_GW,thresh_GW,n_diis_GW, &
|
||||
COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_manifold,triplet_manifold, &
|
||||
nBas,nC,nO,nV,nR,nS,ENuc,S,X,T,V,Hc,ERI_AO_basis,PHF,cHF,eHF)
|
||||
call cpu_time(end_qsGW)
|
||||
|
||||
t_qsGW = end_qsGW - start_qsGW
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for qsGW = ',t_qsGW,' seconds'
|
||||
write(*,*)
|
||||
|
||||
endif
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Compute e-N cusp dressing
|
||||
!------------------------------------------------------------------------
|
||||
if(doeNcusp) then
|
||||
|
||||
call cpu_time(start_eNcusp)
|
||||
! call eNcusp()
|
||||
call cpu_time(end_eNcusp)
|
||||
|
||||
t_eNcusp = end_eNcusp - start_eNcusp
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for e-N cusp dressing = ',t_eNcusp,' seconds'
|
||||
write(*,*)
|
||||
|
||||
endif
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Information for Monte Carlo calculations
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
if(doMCMP2 .or. doMinMCMP2) then
|
||||
|
||||
! Print simulation details
|
||||
|
||||
write(*,'(A32)') '----------------------'
|
||||
write(*,'(A32,1X,I16)') 'Number of Monte Carlo steps',nMC
|
||||
write(*,'(A32,1X,I16)') 'Number of equilibration steps',nEq
|
||||
write(*,'(A32,1X,I16)') 'Number of walkers',nWalk
|
||||
write(*,'(A32,1X,F16.10)') 'Initial time step',dt
|
||||
write(*,'(A32,1X,I16)') 'Frequency of ouput',nPrint
|
||||
write(*,'(A32,1X,I16)') 'Seed for random number generator',iSeed
|
||||
write(*,'(A32)') '----------------------'
|
||||
write(*,*)
|
||||
|
||||
! Initialize random number generator
|
||||
|
||||
call initialize_random_generator(iSeed)
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Type of weight function
|
||||
!------------------------------------------------------------------------
|
||||
! TrialType = 0 => HF density
|
||||
! TrialType = 1 => Custom one-electron function
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
TrialType = 0
|
||||
allocate(cTrial(nBas),gradient(nBas),hessian(nBas,nBas))
|
||||
|
||||
endif
|
||||
!------------------------------------------------------------------------
|
||||
! Compute MC-MP2 energy
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
if(doMCMP2) then
|
||||
|
||||
call cpu_time(start_MCMP2)
|
||||
call MCMP2(doDrift,nBas,nC,nO,nV,cHF,eHF,EcMP2, &
|
||||
nMC,nEq,nWalk,dt,nPrint, &
|
||||
nShell,CenterShell,TotAngMomShell,KShell,DShell,ExpShell, &
|
||||
Norm,EcMCMP2,Err_EcMCMP2,Var_EcMCMP2)
|
||||
! call MCMP2(.false.,doDrift,nBas,nEl,nC,nO,nV,cHF,eHF,EcMP2, &
|
||||
! nMC,nEq,nWalk,dt,nPrint, &
|
||||
! nShell,CenterShell,TotAngMomShell,KShell,DShell,ExpShell, &
|
||||
! TrialType,Norm,cTrial,gradient,hessian, &
|
||||
! EcMCMP2,Err_EcMCMP2,Var_EcMCMP2)
|
||||
call cpu_time(end_MCMP2)
|
||||
|
||||
t_MCMP2 = end_MCMP2 - start_MCMP2
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for MC-MP2 = ',t_MCMP2,' seconds'
|
||||
write(*,*)
|
||||
|
||||
endif
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Minimize MC-MP2 variance
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
if(doMinMCMP2) then
|
||||
|
||||
call cpu_time(start_MinMCMP2)
|
||||
! call MinMCMP2(nBas,nEl,nC,nO,nV,cHF,eHF,EcMP2, &
|
||||
! nMC,nEq,nWalk,dt,nPrint, &
|
||||
! nShell,CenterShell,TotAngMomShell,KShell,DShell,ExpShell, &
|
||||
! TrialType,Norm,cTrial,gradient,hessian)
|
||||
call cpu_time(end_MinMCMP2)
|
||||
|
||||
t_MinMCMP2 = end_MinMCMP2 - start_MinMCMP2
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for MC-MP2 variance minimization = ',t_MinMCMP2,' seconds'
|
||||
write(*,*)
|
||||
|
||||
endif
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! End of QuAcK
|
||||
!------------------------------------------------------------------------
|
||||
end program QuAcK
|
||||
Loading…
Reference in New Issue
Block a user