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a5bd9c218b
quack/src/eDFT/eDFT.f90
Pierre-Francois Loos a5bd9c218b ninja
2020-10-13 13:44:24 +02:00

268 lines
9.4 KiB
Fortran
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program eDFT
! exchange-correlation density-functional theory calculations
use xc_f90_lib_m
implicit none
include 'parameters.h'
integer :: nNuc,nBas
integer :: nEl(nspin),nC(nspin),nO(nspin),nV(nspin),nR(nspin)
double precision :: ENuc,Ew,ncent
double precision,allocatable :: ZNuc(:),rNuc(:,:)
integer :: nShell
integer,allocatable :: TotAngMomShell(:)
integer,allocatable :: KShell(:)
double precision,allocatable :: CenterShell(:,:)
double precision,allocatable :: DShell(:,:)
double precision,allocatable :: ExpShell(:,:)
integer,allocatable :: max_ang_mom(:)
double precision,allocatable :: min_exponent(:,:)
double precision,allocatable :: max_exponent(:)
double precision,allocatable :: S(:,:)
double precision,allocatable :: T(:,:)
double precision,allocatable :: V(:,:)
double precision,allocatable :: Hc(:,:)
double precision,allocatable :: X(:,:)
double precision,allocatable :: ERI(:,:,:,:)
double precision,allocatable :: c(:,:)
character(len=8) :: method
integer :: x_rung,c_rung
character(len=12) :: x_DFA ,c_DFA
logical :: LDA_centered = .true.
integer :: SGn
double precision :: radial_precision
integer :: nRad
integer :: nAng
integer :: nGrid
double precision,allocatable :: root(:,:)
double precision,allocatable :: weight(:)
double precision :: aCC_w1(3)
double precision :: aCC_w2(3)
double precision,allocatable :: AO(:,:)
double precision,allocatable :: dAO(:,:,:)
double precision :: start_KS,end_KS,t_KS
double precision :: start_int,end_int,t_int
integer :: nEns
logical :: doNcentered
double precision,allocatable :: wEns(:)
integer :: maxSCF,max_diis
double precision :: thresh
logical :: DIIS
integer :: guess_type
integer :: ortho_type
double precision,allocatable :: occnum(:,:,:)
integer :: Cx_choice
integer :: i, vmajor, vminor, vmicro
! Hello World
write(*,*)
write(*,*) '******************************************'
write(*,*) '* eDFT: density-functional for ensembles *'
write(*,*) '******************************************'
write(*,*)
! Libxc version
call xc_f90_version(vmajor, vminor, vmicro)
write(*,'("Libxc version: ",I1,".",I1,".",I1)') vmajor, vminor, vmicro
call xcinfo()
!------------------------------------------------------------------------
! Read input information
!------------------------------------------------------------------------
! Read number of atoms, number of electrons of the system
! nC = number of core orbitals
! nO = number of occupied orbitals
! nV = number of virtual orbitals (see below)
! nR = number of Rydberg orbitals
! nBas = number of basis functions (see below)
! = nO + nV
call read_molecule(nNuc,nEl(:),nO(:),nC(:),nR(:))
allocate(ZNuc(nNuc),rNuc(nNuc,ncart))
! Read geometry
call read_geometry(nNuc,ZNuc,rNuc,ENuc)
allocate(CenterShell(maxShell,ncart),TotAngMomShell(maxShell),KShell(maxShell),DShell(maxShell,maxK), &
ExpShell(maxShell,maxK),max_ang_mom(nNuc),min_exponent(nNuc,maxL+1),max_exponent(nNuc))
!------------------------------------------------------------------------
! Read basis set information
!------------------------------------------------------------------------
call read_basis(nNuc,rNuc,nBas,nO,nV,nShell,TotAngMomShell,CenterShell,KShell,DShell,ExpShell, &
max_ang_mom,min_exponent,max_exponent)
!------------------------------------------------------------------------
! DFT options
!------------------------------------------------------------------------
! Allocate ensemble weights
allocate(wEns(maxEns),occnum(nBas,nspin,maxEns))
call read_options_dft(nBas,method,x_rung,x_DFA,c_rung,c_DFA,SGn,nEns,wEns,aCC_w1,aCC_w2, &
maxSCF,thresh,DIIS,max_diis,guess_type,ortho_type,doNcentered,occnum,Cx_choice)
!------------------------------------------------------------------------
! Read one- and two-electron integrals
!------------------------------------------------------------------------
! Memory allocation for one- and two-electron integrals
allocate(S(nBas,nBas),T(nBas,nBas),V(nBas,nBas),Hc(nBas,nBas), &
X(nBas,nBas),ERI(nBas,nBas,nBas,nBas),c(nBas,nBas))
! Read integrals
call cpu_time(start_int)
call system('./GoQCaml')
call read_integrals(nBas,S,T,V,Hc,ERI)
call cpu_time(end_int)
t_int = end_int - start_int
write(*,*)
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for reading integrals = ',t_int,' seconds'
write(*,*)
! Orthogonalization X = S^(-1/2)
call orthogonalization_matrix(ortho_type,nBas,S,X)
!------------------------------------------------------------------------
! Construct quadrature grid
!------------------------------------------------------------------------
call read_grid(SGn,radial_precision,nRad,nAng,nGrid)
! nGrid = nRad*nAng
call allocate_grid(nNuc,ZNuc,max_ang_mom,min_exponent,max_exponent,radial_precision,nAng,nGrid)
allocate(root(ncart,nGrid),weight(nGrid))
! call quadrature_grid(nRad,nAng,nGrid,root,weight)
call build_grid(nNuc,ZNuc,rNuc,max_ang_mom,min_exponent,max_exponent, &
radial_precision,nRad,nAng,nGrid,weight,root)
!------------------------------------------------------------------------
! Calculate AO values at grid points
!------------------------------------------------------------------------
allocate(AO(nBas,nGrid),dAO(ncart,nBas,nGrid))
call AO_values_grid(nBas,nShell,CenterShell,TotAngMomShell,KShell,DShell,ExpShell,nGrid,root,AO,dAO)
LDA_centered = .true.
!------------------------------------------------------------------------
! Compute GOK-RKS energy
!------------------------------------------------------------------------
if(method == 'GOK-RKS') then
call cpu_time(start_KS)
call GOK_RKS(.false.,x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight, &
maxSCF,thresh,max_diis,guess_type,nBas,AO,dAO,nO(1),nV(1), &
S,T,V,Hc,ERI,X,ENuc,Ew,c,occnum,Cx_choice)
call cpu_time(end_KS)
t_KS = end_KS - start_KS
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for GOK-RKS = ',t_KS,' seconds'
write(*,*)
end if
!------------------------------------------------------------------------
! Compute LIM excitation energies
!------------------------------------------------------------------------
if(method == 'LIM-RKS') then
call cpu_time(start_KS)
call LIM_RKS(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,nGrid,weight(:), &
aCC_w1,aCC_w2,maxSCF,thresh,max_diis,guess_type,nBas,AO(:,:),dAO(:,:,:),nO(1),nV(1), &
S(:,:),T(:,:),V(:,:),Hc(:,:),ERI(:,:,:,:),X(:,:),ENuc,c(:,:),occnum,Cx_choice,doNcentered)
call cpu_time(end_KS)
t_KS = end_KS - start_KS
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for LIM-RKS = ',t_KS,' seconds'
write(*,*)
end if
!------------------------------------------------------------------------
! Compute MOM excitation energies
!------------------------------------------------------------------------
if(method == 'MOM-RKS') then
call cpu_time(start_KS)
call MOM_RKS(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,nGrid,weight(:), &
aCC_w1,aCC_w2,maxSCF,thresh,max_diis,guess_type,nBas,AO(:,:),dAO(:,:,:),nO(1),nV(1), &
S(:,:),T(:,:),V(:,:),Hc(:,:),ERI(:,:,:,:),X(:,:),ENuc,c(:,:),occnum,Cx_choice,doNcentered)
call cpu_time(end_KS)
t_KS = end_KS - start_KS
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for MOM-RKS = ',t_KS,' seconds'
write(*,*)
end if
!------------------------------------------------------------------------
! Compute GOK-UKS energy (BROKEN)
!------------------------------------------------------------------------
if(method == 'GOK-UKS') then
call cpu_time(start_KS)
call GOK_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),aCC_w1,aCC_w2,maxSCF,thresh,max_diis,guess_type, &
nBas,AO(:,:),dAO(:,:,:),nO(:),nV(:),S(:,:),T(:,:),V(:,:),Hc(:,:),ERI(:,:,:,:),X(:,:),ENuc,Ew,occnum, &
Cx_choice,doNcentered)
call cpu_time(end_KS)
t_KS = end_KS - start_KS
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for UKS = ',t_KS,' seconds'
write(*,*)
end if
!------------------------------------------------------------------------
! Compute N-centered UKS energy (UNBROKEN)
!------------------------------------------------------------------------
if(method == 'eDFT-UKS') then
call cpu_time(start_KS)
call eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight(:),maxSCF,thresh,max_diis,guess_type, &
nBas,AO,dAO,S,T,V,Hc,ERI,X,ENuc,Ew,occnum,Cx_choice,doNcentered)
call cpu_time(end_KS)
t_KS = end_KS - start_KS
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for UKS = ',t_KS,' seconds'
write(*,*)
end if
!------------------------------------------------------------------------
! End of eDFT
!------------------------------------------------------------------------
end program eDFT
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