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VCA_INPUT_VARS.f90
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VCA_INPUT_VARS.f90
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MODULE VCA_INPUT_VARS
USE SF_VERSION
USE SF_PARSE_INPUT
USE SF_IOTOOLS, only:str
implicit none
!GIT VERSION
include "revision.inc" !this file is generated at compilation time in the Makefile
!INPUT VARIABLES (to be exported in MAIN module)
!input variables
!=========================================================
integer :: Norb !# of lattice orbitals per site
integer :: Nspin !# spin degeneracy (max 2)
integer :: Nlat !# size of cluster
integer :: Nlat_bath !# of bath "site" levels
integer :: Norb_bath !# of bath "orb" levels
real(8),dimension(5) :: Uloc !local interactions
real(8) :: Ust !intra-orbitals interactions
real(8) :: Jh !J_Hund: Hunds' coupling constant
real(8) :: Jx !J_X: coupling constant for the spin-eXchange interaction term
real(8) :: Jp !J_P: coupling constant for the Pair-hopping interaction term
real(8) :: xmu !chemical potential
real(8) :: beta !inverse temperature
real(8) :: eps !broadening
real(8) :: bandwidth !noninteracting original bandwidth
real(8) :: wini,wfin !
logical :: chiflag !
logical :: Jhflag !spin-exchange and pair-hopping flag.
logical :: HFmode !flag for HF interaction form U(n-1/2)(n-1/2) VS Unn
logical :: HFshift !flag for half-filling bath local energy
real(8) :: cutoff !cutoff for spectral summation
real(8) :: gs_threshold !Energy threshold for ground state degeneracy loop up
real(8) :: sb_field !symmetry breaking field
logical :: print_Sigma !flag to print impurity Green`s functions
logical :: print_impG !flag to print impurity Green`s functions
logical :: print_impG0 !flag to print impurity Green`s functions
logical :: print_observables !flag to calculate and print observables
logical :: vca_twin !flag to reduce (T) or not (F,default) the number of visited sector using twin symmetry.
logical :: vca_sectors !flag to reduce sector scan for the spectrum to specific sectors +/- vca_sectors_shift
integer :: vca_sectors_shift !shift to the vca_sectors scan
! character(len=7) :: bath_type !flag to set bath type: normal (1bath/imp), hybrid(1bath) !FIXME: MAYBE ADD HYBRID
!
!
character(len=12) :: lanc_method !select the lanczos method to be used in the determination of the spectrum. ARPACK (default), LANCZOS (T=0 only), DVDSON (no MPI)
real(8) :: lanc_tolerance !Tolerance for the Lanczos iterations as used in Arpack and plain lanczos.
integer :: lanc_niter !Max number of Lanczos iterations
integer :: lanc_niter_spectrum !Max number of iterations in the spectrum annealing
integer :: lanc_ngfiter !Max number of iteration in resolvant tri-diagonalization
integer :: lanc_ncv_factor !Set the size of the block used in Lanczos-Arpack by multiplying the required Neigen (Ncv=lanc_ncv_factor*Neigen+lanc_ncv_add)
integer :: lanc_ncv_add !Adds up to the size of the block to prevent it to become too small (Ncv=lanc_ncv_factor*Neigen+lanc_ncv_add)
integer :: lanc_nstates_sector !Max number of required eigenvalues per sector
integer :: lanc_nstates_total !Max number of states hold in the finite T calculation
integer :: lanc_nstates_step !Number of states added at each step to determine the optimal spectrum size at finite T
integer :: lanc_dim_threshold !Min dimension threshold to use Lanczos determination of the spectrum rather than Lapack based exact diagonalization.
real(8) :: lanc_spectrum_threshold !Threshold for the spectrum annealing error.
logical :: vca_sparse_H !flag to select storage of sparse matrix H (mem--, cpu++) if TRUE, or direct on-the-fly H*v product (mem++, cpu--) if FALSE
logical :: vca_total_ud !flag to select which type of quantum numbers have to be considered: T (default) total Nup-Ndw, F orbital based Nup-Ndw
logical :: vca_solve_offdiag_gf !flag to select the calculation of the off-diagonal impurity GF. this is T by default if bath_type/=normal
logical :: vca_gf_symmetric !flag to select the calculation of the off-diagonal impurity GF. if T the 2-channel method is used
!
real(8) :: nread !fixed density. if 0.d0 fixed chemical potential calculation.
real(8) :: nerr !fix density threshold. a loop over from 1.d-1 to required nerr is performed
real(8) :: ndelta !initial chemical potential step
integer :: niter !
integer :: verbose !
!Some parameters for function dimension:
!=========================================================
integer :: Lmats
integer :: Lreal
integer :: Ltau
!LOG AND Hamiltonian UNITS
!=========================================================
character(len=100) :: Hfile,HLOCfile
integer,save :: LOGfile
contains
!+-------------------------------------------------------------------+
!PURPOSE : READ THE INPUT FILE AND SETUP GLOBAL VARIABLES
!+-------------------------------------------------------------------+
subroutine vca_read_input(INPUTunit,comm)
#ifdef _MPI
USE MPI
USE SF_MPI
#endif
character(len=*) :: INPUTunit
integer,optional :: comm
logical :: master=.true.
integer :: i,rank=0
#ifdef _MPI
if(present(comm))then
master=get_Master_MPI(comm)
rank =get_Rank_MPI(comm)
endif
#endif
!
!DEFAULT VALUES OF THE PARAMETERS:
call parse_input_variable(Norb,"NORB",INPUTunit,default=1,comment="Number of orbitals per cluster site.")
call parse_input_variable(Nspin,"NSPIN",INPUTunit,default=1,comment="Number of spin degeneracy")
call parse_input_variable(Nlat,"NLAT",INPUTunit,default=1,comment="Number of cluster copies tiling the system")
call parse_input_variable(Nlat_bath,"NLAT_BATH",INPUTunit,default=0,comment="Number of bath 'lat' levels")
call parse_input_variable(Norb_bath,"NORB_BATH",INPUTunit,default=0,comment="Number of bath 'orb' levels")
!
call parse_input_variable(uloc,"ULOC",INPUTunit,default=[2.d0,0.d0,0.d0,0.d0,0.d0],comment="Values of the local interaction per orbital")
call parse_input_variable(ust,"UST",INPUTunit,default=0.d0,comment="Value of the inter-orbital interaction term")
call parse_input_variable(Jh,"JH",INPUTunit,default=0.d0,comment="Hunds coupling")
call parse_input_variable(jhflag,"JHFLAG",INPUTunit,default=.false.,comment="Flag to include full rotational invariant terms: SE, PH.")
call parse_input_variable(Jx,"JX",INPUTunit,default=0.d0,comment="Spin-Exchance coupling")
call parse_input_variable(Jp,"JP",INPUTunit,default=0.d0,comment="Pair-Hopping coupling")
!
call parse_input_variable(beta,"BETA",INPUTunit,default=1000.d0,comment="Inverse temperature, at T=0 it is used as a IR cut-off.")
call parse_input_variable(xmu,"XMU",INPUTunit,default=0.d0,comment="Chemical potential. If HFMODE=T, xmu=0 indicates half-filling condition.")
call parse_input_variable(hfmode,"HFMODE",INPUTunit,default=.true.,comment="Flag to set the Hartree form of the interaction (n-1/2). see xmu.")
call parse_input_variable(hfshift,"HFSHIFT",INPUTunit,default=.true.,comment="Half-filling shift of the bath local energy: if TRUE, zero is the half-filling chemical potential.")
!
call parse_input_variable(Lmats,"LMATS",INPUTunit,default=5000,comment="Number of Matsubara frequencies.")
call parse_input_variable(Lreal,"LREAL",INPUTunit,default=5000,comment="Number of Real-axis frequencies.")
call parse_input_variable(Ltau,"LTAU",INPUTunit,default=1000,comment="Number of Imaginary time points.")
call parse_input_variable(wini,"WINI",INPUTunit,default=-5.d0,comment="Smallest real-axis frequency")
call parse_input_variable(wfin,"WFIN",INPUTunit,default=5.d0,comment="Largest real-axis frequency")
call parse_input_variable(chiflag,"CHIFLAG",INPUTunit,default=.false.,comment="Flag to activate spin susceptibility calculation.")
call parse_input_variable(eps,"EPS",INPUTunit,default=0.01d0,comment="Broadening on the real-axis.")
call parse_input_variable(print_Sigma,"PRINT_SIGMA",INPUTunit,default=.true.,comment="Flag to print impurity Self-energy")
call parse_input_variable(print_impG,"PRINT_IMPG",INPUTunit,default=.true.,comment="Flag to print impurity interacting Greens function")
call parse_input_variable(print_impG0,"PRINT_IMPG0",INPUTunit,default=.true.,comment="Flag to print impurity non-interacting Greens function")
call parse_input_variable(print_observables,"PRINT_OBSERVABLES",INPUTunit,default=.true.,comment="Flag to calculate and print observables")
! call parse_input_variable(bath_type,"BATH_TYPE",INPUTunit,default='normal',comment="flag to set bath type: normal (1bath/imp), hybrid(1bath)")
!
!
call parse_input_variable(vca_twin,"VCA_TWIN",INPUTunit,default=.false.,comment="flag to reduce (T) or not (F,default) the number of visited sector using twin symmetry.")
!
call parse_input_variable(vca_sectors,"VCA_SECTORS",INPUTunit,default=.false.,comment="flag to reduce sector scan for the spectrum to specific sectors +/- vca_sectors_shift.")
call parse_input_variable(vca_sectors_shift,"VCA_SECTORS_SHIFT",INPUTunit,1,comment="shift to vca_sectors")
call parse_input_variable(vca_sparse_H,"VCA_SPARSE_H",INPUTunit,default=.true.,comment="flag to select storage of sparse matrix H (mem--, cpu++) if TRUE, or direct on-the-fly H*v product (mem++, cpu--) if FALSE ")
call parse_input_variable(vca_total_ud,"VCA_TOTAL_UD",INPUTunit,default=.true.,comment="flag to select which type of quantum numbers have to be considered: T (default) total Nup-Ndw, F orbital based Nup-Ndw")
call parse_input_variable(vca_solve_offdiag_gf,"VCA_SOLVE_OFFDIAG_GF",INPUTunit,default=.false.,comment="flag to select the calculation of the off-diagonal impurity GF. this is T by default if bath_type/=normal")
call parse_input_variable(vca_gf_symmetric,"VCA_GF_SYMMETRIC",INPUTunit,default=.false.,comment="flag to select the calculation of the off-diagonal impurity GF. if T the 2-channel method is used")
call parse_input_variable(lanc_method,"LANC_METHOD",INPUTunit,default="arpack",comment="select the lanczos method to be used in the determination of the spectrum. ARPACK (default), LANCZOS (T=0 only)")
call parse_input_variable(lanc_nstates_sector,"LANC_NSTATES_SECTOR",INPUTunit,default=6,comment="Initial number of states per sector to be determined.")
call parse_input_variable(lanc_nstates_total,"LANC_NSTATES_TOTAL",INPUTunit,default=1,comment="Initial number of total states to be determined.")
call parse_input_variable(lanc_nstates_step,"LANC_NSTATES_STEP",INPUTunit,default=2,comment="Number of states added to the spectrum at each step.")
call parse_input_variable(lanc_ncv_factor,"LANC_NCV_FACTOR",INPUTunit,default=3,comment="Set the size of the block used in Lanczos-Arpack by multiplying the required Neigen (Ncv=lanc_ncv_factor*Neigen+lanc_ncv_add)")
call parse_input_variable(lanc_ncv_add,"LANC_NCV_ADD",INPUTunit,default=5,comment="Adds up to the size of the block to prevent it to become too small (Ncv=lanc_ncv_factor*Neigen+lanc_ncv_add)")
call parse_input_variable(lanc_niter,"LANC_NITER",INPUTunit,default=512,comment="Number of Lanczos iteration in spectrum determination.")
call parse_input_variable(lanc_niter_spectrum,"LANC_NITER_SPECTRUM",INPUTunit,default=10,comment="Number of iterations in spectrum annealing.")
call parse_input_variable(lanc_ngfiter,"LANC_NGFITER",INPUTunit,default=200,comment="Number of Lanczos iteration in GF determination. Number of momenta.")
call parse_input_variable(lanc_tolerance,"LANC_TOLERANCE",INPUTunit,default=0.000000000001d0,comment="Tolerance for the Lanczos iterations as used in Arpack and plain lanczos.")
call parse_input_variable(lanc_dim_threshold,"LANC_DIM_THRESHOLD",INPUTunit,default=256,comment="Min dimension threshold to use Lanczos determination of the spectrum rather than Lapack based exact diagonalization.")
call parse_input_variable(lanc_spectrum_threshold,"LANC_SPECTRUM_THRESHOLD",INPUTunit,default=1d-5,comment="Threshold for the spectrum annealing error.")
!
call parse_input_variable(nread,"NREAD",INPUTunit,default=0.d0,comment="Objective density for fixed density calculations.")
call parse_input_variable(nerr,"NERR",INPUTunit,default=1.d-4,comment="Error threshold for fixed density calculations.")
call parse_input_variable(ndelta,"NDELTA",INPUTunit,default=0.1d0,comment="Initial step for fixed density calculations.")
!
call parse_input_variable(cutoff,"CUTOFF",INPUTunit,default=1.d-9,comment="Spectrum cut-off, used to determine the number states to be retained.")
call parse_input_variable(gs_threshold,"GS_THRESHOLD",INPUTunit,default=1.d-9,comment="Energy threshold for ground state degeneracy loop up")
call parse_input_variable(LOGfile,"LOGFILE",INPUTunit,default=6,comment="LOG unit.")
call parse_input_variable(verbose,"VERBOSE",INPUTunit,default=3,comment="Verbosity level: 0=almost nothing --> 3:all.")
!
#ifdef _MPI
if(present(comm))then
if(.not.master)then
LOGfile=1000-rank
open(LOGfile,file="stdOUT.rank"//str(rank)//".vca")
do i=1,get_Size_MPI(comm)
if(i==rank)write(*,"(A,I0,A,I0)")"Rank ",rank," writing to unit: ",LOGfile
enddo
endif
endif
#endif
!
Ltau=max(int(beta),Ltau)
if(master)then
call print_input()
call save_input_file(INPUTunit)
call scifor_version()
call code_version(revision)
endif
end subroutine vca_read_input
subroutine substring_delete (s,sub)
!! S_S_DELETE2 recursively removes a substring from a string.
! The remainder is left justified and padded with blanks.
! The substitution is recursive, so
! that, for example, removing all occurrences of "ab" from
! "aaaaabbbbbQ" results in "Q".
! Parameters:
! Input/output, character ( len = * ) S, the string to be transformed.
! Input, character ( len = * ) SUB, the substring to be removed.
! Output, integer ( kind = 4 ) IREP, the number of occurrences of
! the substring.
integer :: ihi
integer :: irep
integer :: loc
integer :: nsub
character(len=*) :: s
integer :: s_length
character(len=*) :: sub
s_length = len ( s )
nsub = len ( sub )
irep = 0
ihi = s_length
do while ( 0 < ihi )
loc = index ( s(1:ihi), sub )
if ( loc == 0 ) then
return
end if
irep = irep + 1
call s_chop ( s, loc, loc+nsub-1 )
ihi = ihi - nsub
end do
return
end subroutine substring_delete
subroutine s_chop ( s, ilo, ihi )
!! S_CHOP "chops out" a portion of a string, and closes up the hole.
! Example:
! S = 'Fred is not a jerk!'
! call s_chop ( S, 9, 12 )
! S = 'Fred is a jerk! '
! Parameters:
! Input/output, character ( len = * ) S, the string to be transformed.
! Input, integer ( kind = 4 ) ILO, IHI, the locations of the first and last
! characters to be removed.
integer ::ihi
integer ::ihi2
integer ::ilo
integer ::ilo2
character ( len = * ) :: s
integer ::s_length
s_length = len ( s )
ilo2 = max ( ilo, 1 )
ihi2 = min ( ihi, s_length )
if ( ihi2 < ilo2 ) then
return
end if
s(ilo2:s_length+ilo2-ihi2-1) = s(ihi2+1:s_length)
s(s_length+ilo2-ihi2:s_length) = ' '
return
end subroutine s_chop
END MODULE VCA_INPUT_VARS