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keywords list updated; issues with allocatable pointes to be solved
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Ravindra Shinde
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14a34e7902
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228
src/keywords.F90
228
src/keywords.F90
@ -78,11 +78,11 @@ MODULE keywords
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public :: ncent, natoms, ncenters, ncentres ! number of atoms/centers
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public :: iwctype ! specify atom-type for each atom
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public :: znuc, znuclear, atomic_number ! nuclear charge
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public :: cent, atom_coords ! atom positions
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public :: cent !atom_coords ! atom positions
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public :: ndet, ndeterminants ! number of determinants in wavefunction
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public :: nbasis ! number of basis functions
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public :: norb, norbitals ! number of orbitals
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public :: cdet, det_coeffs ! coefficients of determinants
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public :: cdet !det_coeffs ! coefficients of determinants
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public :: iworbd ! which orbitals enter in which determinants
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public :: ianalyt_lap, analytic_laplacian ! analytic laplacian or not
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@ -104,7 +104,7 @@ MODULE keywords
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public :: scalek, scaling_jastrow ! scale factor for Jastrow
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public :: a1,a2 ! Jastrow parameters for Jastrow2
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public :: a,b,c ! Jastrow parameters for Jastrow3
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public :: a4,b,c ! Jastrow parameters for Jastrow4,5,6
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public :: a4 ! Jastrow parameters for Jastrow4,5,6
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public :: cutjas, cutoff_jastrow ! cutoff for Jastrow4,5,6 if cutjas=6,7
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public :: itau_eff, itau_effective
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@ -112,81 +112,161 @@ MODULE keywords
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! rlobx(y) Lobachevsky parameters for Fock expansion
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! ipq,iacc_rej,icross,icuspg,idiv_v
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! private variables
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private :: sp, dp
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private ::
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interface fdf_bnames
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module procedure names
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end interface
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! derived data types
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type, public :: atom_t
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character(len=:) :: name
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character(len=:) :: symbol
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integer(int32) :: znuclear
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real(real64) :: atomic_mass
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end type atom_t
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integer, parameter :: sp = kind(1.0)
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integer, parameter :: dp = kind(1.0d0)
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! declarations
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public :: title
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public :: irn, rand_seed
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public :: ijas, form_jastrow
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public :: isc, form_jastrow_scaling
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public :: iperiodic, periodic
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public :: ibasis, form_basis
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public :: hb, hbar
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public :: etrial, energy_trial
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public :: eunit, energy_unit
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public :: nstep, nsteps
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public :: nblk, nblocks
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public :: nblkeq, nequil_blocks
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public :: nconf, nconfigs
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public :: nconf_new, nconfigs_new
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public :: idump, unit_restart_dump
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public :: irstar, restart
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public :: isite, generate_config
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public :: ipr, print_level
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public :: imetro, form_metropolis
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public :: delta, step_size
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public :: deltar, step_size_radial
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public :: deltat, step_size_angular
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public :: fbias, force_bias
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public :: idmc, form_dmc
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public :: nfprod
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public :: tau
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public :: nloc, pseudo_format
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public :: nquad, nquadrature
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public :: nelec
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public :: nup, nalpha
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public :: ndown, nbeta
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public :: nctype, ntypes_atom
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public :: ncent, natoms, ncenters, ncentres
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public :: iwctype
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public :: znuc, znuclear, atomic_number
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public :: cent, atom_coords
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public :: ndet, ndeterminants
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public :: nbasis
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public :: norb, norbitals
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public :: cdet, det_coeffs
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public :: iworbd
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public :: ianalyt_lap, analytic_laplacian
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public :: nspin2
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public :: nord, order_poly
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public :: norda, order_poly_en
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public :: nordb, order_poly_ee
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public :: nordc, order_poly_een
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public :: cjas1
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public :: cjas2
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public :: scalek, scaling_jastrow
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public :: a1,a2
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public :: a,b,c
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public :: a4,b,c
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public :: cutjas, cutoff_jastrow
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public :: itau_eff, itau_effective
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character(len=132) :: title
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integer, target :: irn
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integer, pointer :: rand_seed => irn
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integer, target :: ijas
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integer, pointer :: form_jastrow => ijas
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integer, target :: isc
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integer, pointer :: form_jastrow_scaling => isc
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integer, target :: iperiodic
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integer, pointer :: periodic => iperiodic
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integer, target :: ibasis
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integer, pointer :: form_basis => ibasis
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real(dp), target :: hb
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real(dp), pointer :: hbar => hb
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real(dp), target :: etrial
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real(dp), pointer :: energy_trial => etrial
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integer, target :: eunit
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integer, pointer :: energy_unit => eunit
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integer, target :: nstep
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integer, pointer :: nsteps => nstep
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integer, target :: nblk
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integer, pointer :: nblocks => nblk
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integer, target :: nblkeq
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integer, pointer :: nequil_blocks => nblkeq
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integer, target :: nconf
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integer, pointer :: nconfigs => nconf
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integer, target :: nconf_new
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integer, pointer :: nconfigs_new => nconf_new
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integer, target :: idump
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integer, pointer :: unit_restart_dump => idump
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integer, target :: irstar
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integer, pointer :: restart => irstar
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integer, target :: isite
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integer, pointer :: generate_config => isite
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integer, target :: ipr
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integer, pointer :: print_level => ipr
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integer, target :: imetro
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integer, pointer :: form_metropolis => imetro
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integer, target :: delta
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integer, pointer :: step_size => delta
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integer, target :: deltar
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integer, pointer :: step_size_radial => deltar
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integer, target :: deltat
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integer, pointer :: step_size_angular => deltat
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integer, target :: fbias
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integer, pointer :: force_bias => fbias
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integer, target :: idmc
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integer, pointer :: form_dmc => idmc
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integer :: nfprod
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real(sp) :: tau
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integer, target :: nloc
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integer, pointer :: pseudo_format => nloc
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integer, target :: nquad
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integer, pointer :: nquadrature => nquad
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integer :: nelec
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integer, target :: nup
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integer, pointer :: nalpha => nup
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integer, target :: ndown
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integer, pointer :: nbeta => ndown
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integer, target :: nctype
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integer, pointer :: ntypes_atom => nctype
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integer, target :: ncent
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integer, pointer :: natoms => ncent, ncenters => ncent, ncentres => ncent
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integer :: iwctype
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integer, target :: znuc
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integer, pointer :: znuclear => znuc, atomic_number => znuc
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real(dp), allocatable :: cent(:,:)
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! real(dp), pointer :: atom_coords => cent !! this might have issues in performance
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integer, target :: ndet
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integer, pointer :: ndeterminants => ndet
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integer :: nbasis
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integer, target :: norb
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integer, pointer :: norbitals => norb
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real(dp), allocatable :: cdet(:)
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! integer, pointer :: det_coeffs => cdet ! issues in performance
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integer :: iworbd
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integer, target :: ianalyt_lap
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integer, pointer :: analytic_laplacian => ianalyt_lap
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integer :: nspin2
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integer, target :: nord
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integer, pointer :: order_poly => nord
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integer, target :: norda
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integer, pointer :: order_poly_en => norda
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integer, target :: nordb
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integer, pointer :: order_poly_ee => nordb
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integer, target :: nordc
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integer, pointer :: order_poly_een => nordc
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integer, target :: scalek
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integer, pointer :: scaling_jastrow => scalek
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integer :: cjas1
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integer :: cjas2
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real(dp) :: a1,a2
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real(dp) :: a,b,c
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real(dp) :: a4
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contains
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real(dp), target :: cutjas
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real(dp), pointer :: cutoff_jastrow => cutjas
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real(dp), target :: itau_eff
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real(dp), pointer :: itau_effective => itau_eff
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end module
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@ -7,6 +7,10 @@ program trial_reading
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character(40) :: temp1, temp2, temp3, fmt
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real(selected_real_kind(6,15)), allocatable :: det_coeff(:)
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integer, target :: irn
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integer, pointer :: rand_seed => irn
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type(atom_t) :: atom1
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atom1 = element("sulfur")
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@ -18,6 +22,11 @@ program trial_reading
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print*, atom1
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irn = 132432
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print *, "irn ", irn
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print *, "rand_seed ", rand_seed
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open (unit=11,file='TZ_1M_500.det', iostat=iostat, action='read' )
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read(11,*) temp1, temp2, nelectrons, temp3, nalpha
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write(*,'(a,1x,i3,1x,i3)') "write after read1", nelectrons, nalpha
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