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periodic table started
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Ravindra Shinde
parent
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commit
29b4f422dd
246
src/keywords.F90
246
src/keywords.F90
@ -21,11 +21,97 @@
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MODULE keywords
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! use iochamp
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use iso_fortran_env
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implicit none
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public ::
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public :: title
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public :: irn, rand_seed
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public :: ijas, form_jastrow ! form of Jastrow. (between 1 and 6, mostly we use 4)
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public :: isc, form_jastrow_scaling ! isc form of scaling function for ri,rj,rij in Jastrow (between 1 and 7, mostly use 2,4,6,7)
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! 2 [1-exp(scalek*r)]/scalek
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! 3 [1-exp{-scalek*r-(scalek*r)**2/2}]/scalek
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! 4 r/(1+scalek*r)
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! 5 r/{1+(scalek*r)**2}**.5
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! 6 Short-range version of 2 (range given bu cutjas)
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! 7 Short-range version of 4 (range given bu cutjas)
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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 ! number of equilibration blocks
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public :: nconf, nconfigs ! target number of MC configurations in dmc
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public :: nconf_new, nconfigs_new ! number of new MC configs. saved per processor.
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public :: idump, unit_restart_dump ! unit of a dump restart file
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public :: irstar, restart ! Currently integer :: restart from restart file; proposed logical
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public :: isite, generate_config ! call sites to generate starting MC config. in vmc
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public :: ipr, print_level ! print level
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public :: imetro, form_metropolis ! form of Metropolis (6 is most efficient choice for most systems)
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! 1 simple algorithm with force-bias
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! 6 accelerated Metropolis algorithm from Cyrus' 1993 PRL
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public :: delta, step_size ! step-size for simple algorithm
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public :: deltar, step_size_radial ! radial step-size for accelerated algorithm
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public :: deltat, step_size_angular ! angular step-size for accelerated algorithm
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public :: fbias, force_bias ! force-bias. (Use 1 always).
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public :: idmc, form_dmc ! form of dmc algorithm
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! 1 simple dmc
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! 2 improved dmc from Umrigar, Nightingale, Runge 1993 JCP
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public :: nfprod ! number of products to undo for estimating population control bias in dmc
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public :: tau ! time-step in dmc
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public :: nloc, pseudo_format ! nonlocal pseudopotential
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! 0 local
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! 1 in Fahy format
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! 2 in Troullier-Martins format (unformatted)
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! 3 in Troullier-Martins format (formatted)
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public :: nquad, nquadrature ! number of angular quadrature points for nonlocal psp.
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public :: nelec ! number of electrons
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public :: nup, nalpha ! number of up-spin electrons
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public :: ndown, nbeta ! number of down-spin electrons
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public :: nctype, ntypes_atom ! number of atom/center types
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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 :: 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 :: iworbd ! which orbitals enter in which determinants
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public :: ianalyt_lap, analytic_laplacian ! analytic laplacian or not
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public :: nspin2 ! 1,2,3,-1,-2 -> nspin2b=abs(nspin2)
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! nspin2 > 0 nspin2 sets of a, c parms, nspin2b sets of b parms
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! nocuspb=0 parallel e-e cusp conditions satisfied (b=1/2,1/4)
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! nspin2 < 0 -> nspin2=1
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! nspin2=1 sets of a and c parms, nspin2b sets of b parms
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! -1 nocuspb=1 parallel e-e cusp conditions not satisfied (1/2,1/2)
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! -2 nocuspb=0 parallel e-e cusp conditions satisfied (1/2,1/4)
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public :: nord, order_poly ! order of the polynmial
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public :: norda, order_poly_en ! order of the e-n polynmial in Jastrow4
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public :: nordb, order_poly_ee ! order of the e-e polynmial in Jastrow4
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public :: nordc, order_poly_een ! order of the e-e-n polynmial in Jastrow4
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public :: cjas1 ! simple jastrow1 (0.5 to satisfy cusps, parallel-spins automatically take half this value)
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public :: cjas2 ! simple jastrow1 parameter
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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 :: 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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! Following not yet added
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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 ::
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@ -33,95 +119,73 @@ MODULE keywords
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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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! 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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! Dynamic list for parsed_line structures
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type, public :: line_dlist
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character(len=MAX_LENGTH) :: str
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type(parsed_line), pointer :: pline => null()
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!
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type(line_dlist), pointer :: next => null()
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type(line_dlist), pointer :: prev => null()
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end type line_dlist
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contains
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! title title
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! irn random number seeds (four 4-digit integers)
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! ijas form of Jastrow. (between 1 and 6, mostly we use 4)
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! isc form of scaling function for ri,rj,rij in Jastrow (between 1 and 7, mostly use 2,4,6,7,16,17)
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! iperiodic 0 finite system
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! >0 periodic system
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! ibasis form of basis
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! hb hbar=0.5 for Hartree units
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! etrial guess for energy
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! eunit 'Hartree'
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! nstep number of steps per block
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! nblk number of blocks
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! nblkeq number of equilibration blocks
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! nconf target number of MC configurations in dmc
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! nconf_new number of new MC configs. saved per processor.
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! idump dump restart file
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! irstar restart from restart file
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! isite call sites to generate starting MC config. in vmc
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! ipr print level
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! imetro form of Metropolis (6 is most efficient choice for most systems)
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! 1 simple algorithm with force-bias
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! 6 accelerated Metropolis algorithm from Cyrus' 1993 PRL
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! delta step-size for simple algorithm
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! deltar radial step-size for accelerated algorithm
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! deltat angular step-size for accelerated algorithm
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! fbias force-bias. (Use 1 always).
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! idmc form of dmc algorithm
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! 1 simple dmc
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! 2 improved dmc from Umrigar, Nightingale, Runge 1993 JCP
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! ipq,itau_eff,iacc_rej,icross,icuspg,idiv_v
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! nfprod number of products to undo for estimating population control bias in dmc
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! tau time-step in dmc
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! nloc nonlocal pseudopotential
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! 0 local
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! 1 in Fahy format
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! 2 in Troullier-Martins format (unformatted)
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! 3 in Troullier-Martins format (formatted)
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! nquad number of angular quadrature points for nonlocal psp.
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! nelec number of electrons
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! nup number of up-spin electrons
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! nctype number of atom/center types
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! ncent number of atoms/centers
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! iwctype specify atom-type for each atom
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! znuc nuclear charge
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! cent atom positions
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! ndet number of determinants in wavefunction
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! nbasis number of basis functions
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! norb number of orbitals
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! cdet coefficients of determinants
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! iworbd which orbitals enter in which determinants
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! ianalyt_lap analytic laplacian or not
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! ijas form of Jastrow. (between 1 and 6, mostly we use 4)
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! isc form of scaling function for ri,rj,rij in Jastrow (between 1 and 7, mostly use 2,4,6,7)
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! 2 [1-exp(scalek*r)]/scalek
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! 3 [1-exp{-scalek*r-(scalek*r)**2/2}]/scalek
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! 4 r/(1+scalek*r)
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! 5 r/{1+(scalek*r)**2}**.5
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! 6 Short-range version of 2 (range given bu cutjas)
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! 7 Short-range version of 4 (range given bu cutjas)
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! nspin2 1,2,3,-1,-2 -> nspin2b=abs(nspin2)
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! nspin2 > 0 nspin2 sets of a, c parms, nspin2b sets of b parms
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! nocuspb=0 parallel e-e cusp conditions satisfied (b=1/2,1/4)
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! nspin2 < 0 -> nspin2=1
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! nspin2=1 sets of a and c parms, nspin2b sets of b parms
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! -1 nocuspb=1 parallel e-e cusp conditions not satisfied (1/2,1/2)
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! -2 nocuspb=0 parallel e-e cusp conditions satisfied (1/2,1/4)
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! nord order of the polynmial
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! norda order of the e-n polynmial in Jastrow4
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! nordb order of the e-e polynmial in Jastrow4
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! nordc order of the e-e-n polynmial in Jastrow4
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! cjas1 simple jastrow1 (0.5 to satisfy cusps, parallel-spins automatically take half this value)
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! cjas2 simple jastrow1 parameter
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! scalek scale factor for Jastrow
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! a1,a2 Jastrow parameters for Jastrow2
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! a,b,c Jastrow parameters for Jastrow3
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! a4,b,c Jastrow parameters for Jastrow4,5,6
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! cutjas cutoff for Jastrow4,5,6 if cutjas=6,7
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! rlobx(y) Lobachevsky parameters for Fock expansion
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27
src/periodic_table_m.f90
Normal file
27
src/periodic_table_m.f90
Normal file
@ -0,0 +1,27 @@
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module periodic_table
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public :: element, atom_t
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type :: atom_t
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character(len=20) :: name
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character(len=3) :: symbol
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integer :: znuclear
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real :: atomic_mass
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end type atom_t
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contains
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type(atom_t) function element(sym) result(atom)
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character(len=*) :: sym
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select case(sym)
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case("hydrogen", "Hydrogen", "H", "1")
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atom = atom_t(name="hydrogen", symbol="H", atomic_mass=1.00794, znuclear=1)
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case default
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error stop "Unknown element or symbol"
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end select
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return
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end function
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end module
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33
src/trial.f90
Normal file
33
src/trial.f90
Normal file
@ -0,0 +1,33 @@
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program trial_reading
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use iso_fortran_env
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use periodic_table, only: atom_t, element
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integer :: nalpha, nbeta, nelectrons, ndeterminants, nexcitation
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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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type(atom_t) :: atom1
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atom1 = element("Hydrogen")
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print*, "atom info name ", atom1%name
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print*, "atom info symbol ", atom1%symbol
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print*, "atom info mass ", atom1%atomic_mass
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print*, "atom info charge ", atom1%znuclear
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print*, atom1
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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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read(11,*) temp1, ndeterminants, nexcitation
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allocate(det_coeff(ndeterminants))
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write(*,'(a,1x,i3, 1x, i3)') "write after read2", ndeterminants, nexcitation
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read(11,*) (det_coeff(i), i=1,500)
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write(fmt,*) '(', ndeterminants, '(f11.8,1x))'
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write(*,fmt) (det_coeff(i), i=1,500)
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! write(*,'(<ndeterminants>(f10.8, 1x))') (det_coeff(i), i=1,ndeterminants)
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close(11)
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end program
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