mirror of
https://github.com/pfloos/quack
synced 2024-08-14 16:48:35 +02:00
716 lines
24 KiB
Fortran
716 lines
24 KiB
Fortran
program QuAcK
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implicit none
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include 'parameters.h'
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logical :: doSph
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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 :: do_ring_CCD,do_ladder_CCD
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logical :: doCIS,doRPA,doRPAx
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logical :: doppRPA,doADC
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logical :: doGF2,doGF3
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logical :: doG0W0,doevGW,doqsGW
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logical :: doG0T0,doevGT,doqsGT
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logical :: doMCMP2,doMinMCMP2
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logical :: doBas
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integer :: nNuc,nBas,nBasCABS
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integer :: nEl(nspin),nC(nspin),nO(nspin),nV(nspin),nR(nspin)
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integer :: 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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double precision,allocatable :: eG0T0(:)
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logical :: doACFDT
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logical :: exchange_kernel
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logical :: doXBS
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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(:,:),H(:,:),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_QuAcK ,end_QuAcK ,t_QuAcK
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double precision :: start_int ,end_int ,t_int
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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_AOtoMO ,end_AOtoMO ,t_AOtoMO
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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_RPA ,end_RPA ,t_RPA
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double precision :: start_RPAx ,end_RPAx ,t_RPAx
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double precision :: start_ppRPA ,end_ppRPA ,t_ppRPA
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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_G0T0 ,end_G0T0 ,t_G0T0
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double precision :: start_evGT ,end_evGT ,t_evGT
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double precision :: start_qsGT ,end_qsGT ,t_qsGT
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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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double precision :: start_Bas ,end_Bas ,t_Bas
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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
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logical :: 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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double precision :: eta
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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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! Spherium calculation?
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doSph = .false.
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call cpu_time(start_QuAcK)
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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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do_ring_CCD,do_ladder_CCD, &
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doCIS,doRPA,doRPAx, &
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doppRPA,doADC, &
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doGF2,doGF3, &
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doG0W0,doevGW,doqsGW, &
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doG0T0,doevGT,doqsGT, &
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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, &
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COHSEX,SOSEX,BSE,TDA,G0W,GW0,linearize,eta, &
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doACFDT,exchange_kernel,doXBS, &
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nMC,nEq,nWalk,dt,nPrint,iSeed,doDrift)
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! Weird stuff
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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,ncart))
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! Read geometry
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call read_geometry(nNuc,ZNuc,rNuc,ENuc)
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allocate(CenterShell(maxShell,ncart),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(:) - nC(:))*(nV(:) - nR(:))
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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),eG0T0(nBas),PHF(nBas,nBas,nspin), &
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S(nBas,nBas),T(nBas,nBas),V(nBas,nBas),Hc(nBas,nBas),H(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 cpu_time(start_int)
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if(doSph) then
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call read_integrals_sph(nEl(:),nBas,S,T,V,Hc,ERI_AO_basis)
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else
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call system('./GoQCaml')
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call read_integrals(nEl(:),nBas,S,T,V,Hc,ERI_AO_basis)
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end if
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call cpu_time(end_int)
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t_int = end_int - start_int
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write(*,*)
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for reading integrals = ',t_int,' seconds'
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write(*,*)
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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 RHF(maxSCF_HF,thresh_HF,n_diis_HF,guess_type,nBas,nO,S,T,V,Hc,ERI_AO_basis,X,ENuc,ERHF,eHF,cHF,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 RHF = ',t_HF,' seconds'
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write(*,*)
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end if
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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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call cpu_time(start_HF)
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call UHF(maxSCF_HF,thresh_HF,n_diis_HF,guess_type,nBas,nO,S,T,V,Hc,ERI_AO_basis,X,ENuc,EUHF,eHF,cHF,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 UHF = ',t_HF,' seconds'
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write(*,*)
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end if
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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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end if
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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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! Compute Hartree Hamiltonian in the MO basis
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call Hartree_matrix_MO_basis(nBas,cHF,PHF,Hc,ERI_AO_basis,H)
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call cpu_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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if(doSph) then
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ERI_MO_basis = ERI_AO_basis
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print*,'!!! MO = AO !!!'
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deallocate(ERI_AO_basis)
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else
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call AOtoMO_integral_transform(nBas,cHF,ERI_AO_basis,ERI_MO_basis)
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end if
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call cpu_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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! 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 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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end if
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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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end if
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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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end if
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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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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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end if
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!------------------------------------------------------------------------
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! Perform CCSD or CCSD(T) calculation
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!------------------------------------------------------------------------
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if(doCCSDT) doCCSD = .true.
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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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! Perform ring CCD calculation
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!------------------------------------------------------------------------
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if(do_ring_CCD) then
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call cpu_time(start_CCD)
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call ring_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 ring CCD = ',t_CCD,' seconds'
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write(*,*)
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end if
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!------------------------------------------------------------------------
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! Perform ladder CCD calculation
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!------------------------------------------------------------------------
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if(do_ladder_CCD) then
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call cpu_time(start_CCD)
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call ladder_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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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,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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end if
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!------------------------------------------------------------------------
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! Compute (direct) RPA excitations
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!------------------------------------------------------------------------
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if(doRPA) then
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call cpu_time(start_RPA)
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call RPA(doACFDT,exchange_kernel,singlet_manifold,triplet_manifold,eta, &
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nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO_basis,eHF)
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call cpu_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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! Compute RPAx (RPA with exchange) excitations
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!------------------------------------------------------------------------
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if(doRPAx) then
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call cpu_time(start_RPAx)
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call RPAx(doACFDT,exchange_kernel,singlet_manifold,triplet_manifold,eta, &
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nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO_basis,eHF)
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call cpu_time(end_RPAx)
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t_RPAx = end_RPAx - start_RPAx
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for RPAx = ',t_RPAx,' seconds'
|
|
write(*,*)
|
|
|
|
end if
|
|
|
|
!------------------------------------------------------------------------
|
|
! Compute pp-RPA excitations
|
|
!------------------------------------------------------------------------
|
|
|
|
if(doppRPA) then
|
|
|
|
call cpu_time(start_ppRPA)
|
|
call ppRPA(doACFDT,exchange_kernel,singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI_MO_basis,eHF)
|
|
call cpu_time(end_ppRPA)
|
|
|
|
t_ppRPA = end_ppRPA - start_ppRPA
|
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for pp-RPA = ',t_ppRPA,' seconds'
|
|
write(*,*)
|
|
|
|
end if
|
|
|
|
!------------------------------------------------------------------------
|
|
! Compute ADC excitations
|
|
!------------------------------------------------------------------------
|
|
|
|
if(doADC) then
|
|
|
|
call cpu_time(start_ADC)
|
|
call ADC(singlet_manifold,triplet_manifold,maxSCF_GF,thresh_GF,n_diis_GF,nBas,nC(1),nO(1),nV(1),nR(1),eHF,ERI_MO_basis)
|
|
call cpu_time(end_ADC)
|
|
|
|
t_ADC = end_ADC - start_ADC
|
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for ADC = ',t_ADC,' seconds'
|
|
write(*,*)
|
|
|
|
end if
|
|
|
|
!------------------------------------------------------------------------
|
|
! Compute GF2 electronic binding energies
|
|
!------------------------------------------------------------------------
|
|
|
|
if(doGF2) then
|
|
|
|
call cpu_time(start_GF2)
|
|
call GF2_diag(maxSCF_GF,thresh_GF,n_diis_GF,linearize,nBas,nC(1),nO(1),nV(1),nR(1),ERI_MO_basis,eHF)
|
|
call cpu_time(end_GF2)
|
|
|
|
t_GF2 = end_GF2 - start_GF2
|
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for GF2 = ',t_GF2,' seconds'
|
|
write(*,*)
|
|
|
|
end if
|
|
|
|
!------------------------------------------------------------------------
|
|
! Compute GF3 electronic binding energies
|
|
!------------------------------------------------------------------------
|
|
|
|
if(doGF3) then
|
|
|
|
call cpu_time(start_GF3)
|
|
call GF3_diag(maxSCF_GF,thresh_GF,n_diis_GF,renormalization,nBas,nC(1),nO(1),nV(1),nR(1),ERI_MO_basis,eHF)
|
|
call cpu_time(end_GF3)
|
|
|
|
t_GF3 = end_GF3 - start_GF3
|
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for GF3 = ',t_GF3,' seconds'
|
|
write(*,*)
|
|
|
|
end if
|
|
|
|
!------------------------------------------------------------------------
|
|
! Perform G0W0 calculatiom
|
|
!------------------------------------------------------------------------
|
|
|
|
eG0W0(:) = eHF(:,1)
|
|
|
|
if(doG0W0) then
|
|
|
|
call cpu_time(start_G0W0)
|
|
call G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA, &
|
|
singlet_manifold,triplet_manifold,linearize,eta, &
|
|
nBas,nC(1),nO(1),nV(1),nR(1),nS(1),ENuc,ERHF,Hc,H,ERI_MO_basis,PHF,cHF,eHF,eG0W0)
|
|
call cpu_time(end_G0W0)
|
|
|
|
t_G0W0 = end_G0W0 - start_G0W0
|
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for G0W0 = ',t_G0W0,' seconds'
|
|
write(*,*)
|
|
|
|
end if
|
|
|
|
!------------------------------------------------------------------------
|
|
! Perform evGW calculation
|
|
!------------------------------------------------------------------------
|
|
|
|
if(doevGW) then
|
|
|
|
call cpu_time(start_evGW)
|
|
call evGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA,G0W,GW0, &
|
|
singlet_manifold,triplet_manifold,linearize,eta, &
|
|
nBas,nC(1),nO(1),nV(1),nR(1),nS(1),ENuc,ERHF,Hc,H,ERI_MO_basis,PHF,cHF,eHF,eG0W0)
|
|
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(*,*)
|
|
|
|
end if
|
|
|
|
!------------------------------------------------------------------------
|
|
! Perform qsGW calculation
|
|
!------------------------------------------------------------------------
|
|
|
|
if(doqsGW) then
|
|
|
|
call cpu_time(start_qsGW)
|
|
call qsGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA,G0W,GW0, &
|
|
singlet_manifold,triplet_manifold,eta, &
|
|
nBas,nC(1),nO(1),nV(1),nR(1),nS(1),ENuc,ERHF,S,X,T,V,Hc,ERI_AO_basis,ERI_MO_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(*,*)
|
|
|
|
end if
|
|
|
|
!------------------------------------------------------------------------
|
|
! Perform G0T0 calculatiom
|
|
!------------------------------------------------------------------------
|
|
|
|
eG0T0(:) = eHF(:,1)
|
|
|
|
if(doG0T0) then
|
|
|
|
call cpu_time(start_G0T0)
|
|
call G0T0(eta,nBas,nC(1),nO(1),nV(1),nR(1),ENuc,ERHF,ERI_MO_basis,eHF)
|
|
! call soG0T0(eta,nBas,nC(1),nO(1),nV(1),nR(1),ENuc,ERHF,ERI_MO_basis,eHF)
|
|
call cpu_time(end_G0T0)
|
|
|
|
t_G0T0 = end_G0T0 - start_G0T0
|
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for G0T0 = ',t_G0T0,' seconds'
|
|
write(*,*)
|
|
|
|
end if
|
|
|
|
!------------------------------------------------------------------------
|
|
! 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))
|
|
|
|
end if
|
|
!------------------------------------------------------------------------
|
|
! 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 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(*,*)
|
|
|
|
end if
|
|
|
|
!------------------------------------------------------------------------
|
|
! 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(*,*)
|
|
|
|
end if
|
|
|
|
!------------------------------------------------------------------------
|
|
! Basis set correction
|
|
!------------------------------------------------------------------------
|
|
|
|
doBas = .false.
|
|
|
|
if(doBas) then
|
|
|
|
call cpu_time(start_Bas)
|
|
call basis_correction(nBas,nO,nShell,CenterShell,TotAngMomShell,KShell,DShell,ExpShell, &
|
|
ERI_MO_basis,eHF,cHF,PHF,eG0W0)
|
|
call cpu_time(end_Bas)
|
|
|
|
t_Bas = end_Bas - start_Bas
|
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for basis set correction = ',t_Bas,' seconds'
|
|
write(*,*)
|
|
|
|
end if
|
|
!------------------------------------------------------------------------
|
|
! End of QuAcK
|
|
!------------------------------------------------------------------------
|
|
|
|
call cpu_time(end_QuAcK)
|
|
|
|
t_QuAcK = end_QuAcK - start_QuAcK
|
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for QuAcK = ',t_QuAcK,' seconds'
|
|
write(*,*)
|
|
|
|
end program QuAcK
|