mirror of
https://github.com/pfloos/quack
synced 2025-04-28 19:25:01 +02:00
341 lines
15 KiB
Fortran
341 lines
15 KiB
Fortran
program QuAcK
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implicit none
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include 'parameters.h'
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logical :: doRQuAcK,doUQuAcK,doGQuAcK,doBQuAcK
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logical :: doRHF,doUHF,doGHF,doROHF,doHFB
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logical :: dostab,dosearch
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logical :: doMP2,doMP3
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logical :: doCCD,dopCCD,doDCD,doCCSD,doCCSDT
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logical :: dodrCCD,dorCCD,docrCCD,dolCCD
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logical :: doCIS,doCIS_D,doCID,doCISD,doFCI
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logical :: dophRPA,dophRPAx,docrRPA,doppRPA
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logical :: doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3
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logical :: doG0W0,doevGW,doqsGW,doufG0W0,doufGW
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logical :: doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp,doG0T0eh,doevGTeh,doqsGTeh
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logical :: doParquet
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integer :: nNuc
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integer :: nBas
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integer :: nOrb
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integer :: nC(nspin)
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integer :: nO(nspin)
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integer :: nV(nspin)
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integer :: nR(nspin)
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double precision :: ENuc
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double precision,allocatable :: ZNuc(:),rNuc(:,:)
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double precision,allocatable :: S(:,:)
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double precision,allocatable :: T(:,:)
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double precision,allocatable :: V(:,:)
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double precision,allocatable :: Hc(:,:)
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double precision,allocatable :: X(:,:),X_tmp(:,:)
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double precision,allocatable :: dipole_int_AO(:,:,:)
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double precision,allocatable :: Uvec(:,:), Uval(:)
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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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integer :: maxSCF_HF,max_diis_HF
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double precision :: thresh_HF,level_shift,mix
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integer :: guess_type
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logical :: reg_MP
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logical :: switch_hpc
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logical :: use_gpu
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integer :: maxSCF_CC,max_diis_CC
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double precision :: thresh_CC
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logical :: spin_conserved
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logical :: spin_flip
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logical :: TDA
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integer :: maxSCF_GF,max_diis_GF,renorm_GF
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double precision :: thresh_GF
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logical :: lin_GF,reg_GF
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double precision :: eta_GF
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integer :: maxSCF_GW,max_diis_GW
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double precision :: thresh_GW
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logical :: TDA_W,lin_GW,reg_GW
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double precision :: eta_GW
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integer :: maxSCF_GT,max_diis_GT
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double precision :: thresh_GT
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logical :: TDA_T,lin_GT,reg_GT
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double precision :: eta_GT
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logical :: dophBSE,dophBSE2,doppBSE,dBSE,dTDA
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logical :: doACFDT,exchange_kernel,doXBS
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logical :: dotest,doRtest,doUtest,doGtest
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logical :: chem_pot_hf
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logical :: restart_hfb
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double precision :: temperature,sigma
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integer :: max_it_1b,max_it_2b
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double precision :: conv_1b,conv_2b
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integer :: max_diis_1b,max_diis_2b
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logical :: TDAeh,TDApp
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double precision :: reg_parquet
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logical :: lin_parquet
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character(len=256) :: working_dir
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! Check if the right number of arguments is provided
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if(command_argument_count() < 1) then
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print *, "No working directory provided."
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stop
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else
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call get_command_argument(1,working_dir)
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endif
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!-------------!
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! Hello World !
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!-------------!
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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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!-----------------------!
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! Starting QuAcK timing !
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!-----------------------!
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call wall_time(start_QuAcK)
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!------------------!
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! Method selection !
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!------------------!
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call read_methods(working_dir, &
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doRHF,doUHF,doGHF,doROHF,doHFB, &
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doMP2,doMP3, &
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doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
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dodrCCD,dorCCD,docrCCD,dolCCD, &
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doCIS,doCIS_D,doCID,doCISD,doFCI, &
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dophRPA,dophRPAx,docrRPA,doppRPA, &
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doG0F2,doevGF2,doqsGF2,doufG0F02, &
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doG0F3,doevGF3, &
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doG0W0,doevGW,doqsGW,doufG0W0,doufGW, &
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doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp, &
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doG0T0eh,doevGTeh,doqsGTeh, &
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doParquet, &
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doRtest,doUtest,doGtest)
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!--------------------------!
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! Read options for methods !
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!--------------------------!
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call read_options(working_dir, &
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maxSCF_HF,thresh_HF,max_diis_HF,guess_type,mix,level_shift,dostab,dosearch, &
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reg_MP, &
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maxSCF_CC,thresh_CC,max_diis_CC, &
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TDA,spin_conserved,spin_flip, &
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maxSCF_GF,thresh_GF,max_diis_GF,lin_GF,eta_GF,renorm_GF,reg_GF, &
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maxSCF_GW,thresh_GW,max_diis_GW,lin_GW,eta_GW,reg_GW,TDA_W, &
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maxSCF_GT,thresh_GT,max_diis_GT,lin_GT,eta_GT,reg_GT,TDA_T, &
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doACFDT,exchange_kernel,doXBS, &
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dophBSE,dophBSE2,doppBSE,dBSE,dTDA, &
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temperature,sigma,chem_pot_hf,restart_hfb, &
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TDAeh,TDApp,max_diis_1b,max_diis_2b,max_it_1b,conv_1b,max_it_2b,conv_2b,lin_parquet,reg_parquet)
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!------------------!
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! Hardware !
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!------------------!
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call read_hpc_flags(working_dir,switch_hpc,use_gpu)
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!------------------------------------!
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! Read input information !
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!------------------------------------!
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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 !
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! nR = number of Rydberg orbitals !
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! nBas = number of basis functions !
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! nOrb = number of orbitals !
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!------------------------------------!
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call read_molecule(working_dir,nNuc,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(working_dir,nNuc,ZNuc,rNuc,ENuc)
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!---------------------------------------!
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! Read basis set information from PySCF !
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!---------------------------------------!
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call read_basis_pyscf(working_dir,nBas,nO,nV)
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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(S(nBas,nBas))
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allocate(T(nBas,nBas))
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allocate(V(nBas,nBas))
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allocate(Hc(nBas,nBas))
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allocate(dipole_int_AO(nBas,nBas,ncart))
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! Read integrals
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call wall_time(start_int)
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call read_1e_integrals(working_dir,nBas,S,T,V,Hc)
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call read_dipole_integrals(working_dir,nBas,dipole_int_AO)
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call wall_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 wall time for reading 1e-integrals = ',t_int,' seconds'
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write(*,*)
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! Compute orthogonalization matrix
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allocate(X_tmp(nBas,nBas))
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call orthogonalization_matrix(nBas,nOrb,S,X_tmp)
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allocate(X(nBas,nOrb))
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X(1:nBas,1:nOrb) = X_tmp(1:nBas,1:nOrb)
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deallocate(X_tmp)
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!---------------------!
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! Choose QuAcK branch !
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!---------------------!
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doRQuAcK = .false.
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if(doRHF .or. doROHF) doRQuAcK = .true.
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doUQuAcK = .false.
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if(doUHF) doUQuAcK = .true.
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doGQuAcK = .false.
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if(doGHF) doGQuAcK = .true.
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doBQuAcK = .false.
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if(doHFB) doBQuAcK = .true.
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!-----------------!
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! Initialize Test !
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!-----------------!
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dotest = doRtest .or. doUtest .or. doGtest
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if(dotest) call init_test(working_dir,doRtest,doUtest,doGtest)
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!-------------------------!
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! Restricted QuAcK branch !
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!-------------------------!
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if(doRQuAcK) then
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if(switch_hpc) then
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call RQuAcK_hpc(working_dir,use_gpu,doRtest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
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dodrCCD,dorCCD,docrCCD,dolCCD,doCIS,doCIS_D,doCID,doCISD,doFCI,dophRPA,dophRPAx,docrRPA,doppRPA, &
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doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3,doG0W0,doevGW,doqsGW,doufG0W0,doufGW, &
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doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp,doG0T0eh,doevGTeh,doqsGTeh, &
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nNuc,nBas,nOrb,nC,nO,nV,nR,ENuc,ZNuc,rNuc, &
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S,T,V,Hc,X,dipole_int_AO,maxSCF_HF,max_diis_HF,thresh_HF,level_shift, &
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guess_type,mix,reg_MP,maxSCF_CC,max_diis_CC,thresh_CC,spin_conserved,spin_flip,TDA, &
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maxSCF_GF,max_diis_GF,renorm_GF,thresh_GF,lin_GF,reg_GF,eta_GF,maxSCF_GW,max_diis_GW,thresh_GW, &
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TDA_W,lin_GW,reg_GW,eta_GW,maxSCF_GT,max_diis_GT,thresh_GT,TDA_T,lin_GT,reg_GT,eta_GT, &
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dophBSE,dophBSE2,doppBSE,dBSE,dTDA,doACFDT,exchange_kernel,doXBS)
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else
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call RQuAcK(working_dir,use_gpu,doRtest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
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dodrCCD,dorCCD,docrCCD,dolCCD,doCIS,doCIS_D,doCID,doCISD,doFCI,dophRPA,dophRPAx,docrRPA,doppRPA, &
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doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3,doG0W0,doevGW,doqsGW,doufG0W0,doufGW, &
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doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp,doG0T0eh,doevGTeh,doqsGTeh,doParquet, &
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nNuc,nBas,nOrb,nC,nO,nV,nR,ENuc,ZNuc,rNuc, &
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S,T,V,Hc,X,dipole_int_AO,maxSCF_HF,max_diis_HF,thresh_HF,level_shift, &
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guess_type,mix,reg_MP,maxSCF_CC,max_diis_CC,thresh_CC,spin_conserved,spin_flip,TDA, &
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maxSCF_GF,max_diis_GF,renorm_GF,thresh_GF,lin_GF,reg_GF,eta_GF,maxSCF_GW,max_diis_GW,thresh_GW, &
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TDA_W,lin_GW,reg_GW,eta_GW,maxSCF_GT,max_diis_GT,thresh_GT,TDA_T,lin_GT,reg_GT,eta_GT, &
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dophBSE,dophBSE2,doppBSE,dBSE,dTDA,doACFDT,exchange_kernel,doXBS, &
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TDAeh,TDApp,max_diis_1b,max_diis_2b,max_it_1b,conv_1b,max_it_2b,conv_2b,lin_parquet,reg_parquet)
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endif
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endif
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!---------------------------!
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! Unrestricted QuAcK branch !
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!---------------------------!
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if(doUQuAcK) &
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call UQuAcK(working_dir,doUtest,doUHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
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dodrCCD,dorCCD,docrCCD,dolCCD,doCIS,doCIS_D,doCID,doCISD,doFCI,dophRPA,dophRPAx,docrRPA,doppRPA, &
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doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3,doG0W0,doevGW,doqsGW,doufG0W0,doufGW, &
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doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp,doG0T0eh,doevGTeh,doqsGTeh,doParquet, &
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nNuc,nBas,nC,nO,nV,nR,ENuc,ZNuc,rNuc, &
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S,T,V,Hc,X,dipole_int_AO,maxSCF_HF,max_diis_HF,thresh_HF,level_shift, &
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guess_type,mix,reg_MP,maxSCF_CC,max_diis_CC,thresh_CC,spin_conserved,spin_flip,TDA, &
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maxSCF_GF,max_diis_GF,renorm_GF,thresh_GF,lin_GF,reg_GF,eta_GF,maxSCF_GW,max_diis_GW,thresh_GW, &
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TDA_W,lin_GW,reg_GW,eta_GW,maxSCF_GT,max_diis_GT,thresh_GT,TDA_T,lin_GT,reg_GT,eta_GT, &
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dophBSE,dophBSE2,doppBSE,dBSE,dTDA,doACFDT,exchange_kernel,doXBS)
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!--------------------------!
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! Generalized QuAcK branch !
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!--------------------------!
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if(doGQuAcK) &
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call GQuAcK(working_dir,doGtest,doGHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
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dodrCCD,dorCCD,docrCCD,dolCCD,dophRPA,dophRPAx,docrRPA,doppRPA, &
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doG0W0,doevGW,doqsGW,doG0F2,doevGF2,doqsGF2,doG0T0pp,doevGTpp,doqsGTpp,doParquet, &
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nNuc,nBas,sum(nC),sum(nO),sum(nV),sum(nR),ENuc,ZNuc,rNuc,S,T,V,Hc,X,dipole_int_AO, &
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maxSCF_HF,max_diis_HF,thresh_HF,level_shift,guess_type,mix,reg_MP, &
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maxSCF_CC,max_diis_CC,thresh_CC,TDA,maxSCF_GF,max_diis_GF,thresh_GF,lin_GF,reg_GF,eta_GF, &
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maxSCF_GW,max_diis_GW,thresh_GW,TDA_W,lin_GW,reg_GW,eta_GW, &
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maxSCF_GT,max_diis_GT,thresh_GT,TDA_T,lin_GT,reg_GT,eta_GT, &
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dophBSE,dophBSE2,doppBSE,dBSE,dTDA,doACFDT,exchange_kernel,doXBS, &
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TDAeh,TDApp,max_diis_1b,max_diis_2b,max_it_1b,conv_1b,max_it_2b,conv_2b,lin_parquet,reg_parquet)
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!--------------------------!
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! Bogoliubov QuAcK branch !
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!--------------------------!
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if(doBQuAcK) &
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call BQuAcK(working_dir,dotest,doHFB,nNuc,nBas,nOrb,nC,nO,nV,nR,ENuc,ZNuc,rNuc, &
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S,T,V,Hc,X,dipole_int_AO,maxSCF_HF,max_diis_HF,thresh_HF,level_shift,guess_type,mix, &
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temperature,sigma,chem_pot_hf,restart_hfb)
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!-----------!
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! Stop Test !
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!-----------!
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if(dotest) call stop_test(doRtest,doUtest,doGtest)
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!--------------!
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! Running Test !
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!--------------!
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if(dotest) call run_test(doRtest,doUtest,doGtest)
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!--------------!
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! End of QuAcK !
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!--------------!
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call wall_time(end_QuAcK)
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t_QuAcK = end_QuAcK - start_QuAcK
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write(*,'(A65,1X,F9.3,A8)') 'Total wall time for QuAcK = ',t_QuAcK,' seconds'
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write(*,*)
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! Memory deallocation
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deallocate(ZNuc,rNuc)
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deallocate(S,T,V,Hc,dipole_int_AO)
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end program
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