2021-02-24 09:47:16 +01:00
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! Licence information goes here
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!
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!
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#if defined HAVE_CONFIG_H
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# include "config.h"
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#endif
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#define THIS_FILE "keywords.F90"
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!=====================================================================
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!
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! This file is a part of parser module of CHAMP
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! It contains the variables, their default values, a short descriptions.
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! The variables are initiazed with their default values here.
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! These values will be changed by the parsed input
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!
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! Ravindra Shinde
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!
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!=====================================================================
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MODULE keywords
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2021-02-25 01:34:11 +01:00
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use iso_fortran_env
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2021-02-25 10:06:23 +01:00
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use periodic_table, only: atom_t, element
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2021-02-24 09:47:16 +01:00
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implicit none
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2021-02-25 12:41:14 +01:00
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public :: title
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public :: path_pool
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public :: file_input, file_output
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public :: file_basis
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public :: file_pseudo
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public :: file_orbitals
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public :: file_determinants
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public :: file_jastrow
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public :: file_jastrow_deriv
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2021-02-25 01:34:11 +01:00
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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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2021-03-03 15:53:47 +01:00
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2021-02-25 01:34:11 +01:00
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public :: znuc, znuclear, atomic_number ! nuclear charge
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2021-02-25 11:16:21 +01:00
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public :: cent !atom_coords ! atom positions
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2021-02-25 01:34:11 +01:00
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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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2021-02-25 11:16:21 +01:00
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public :: cdet !det_coeffs ! coefficients of determinants
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2021-02-25 01:34:11 +01:00
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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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2021-02-25 14:57:29 +01:00
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public :: nspin1, ifock
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2021-02-25 01:34:11 +01:00
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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 ! Jastrow parameters for Jastrow4,5,6
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2021-02-25 01:34:11 +01:00
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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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2021-03-26 01:45:43 +01:00
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public :: optimize_wave
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2021-02-25 14:57:29 +01:00
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public :: optimize_ci
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public :: ncore
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public :: nextorb
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public :: nopt_iter
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public :: no_active
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public :: nblk_max
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public :: sr_tau
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public :: sr_eps
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public :: sr_adiag
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public :: energy_tol
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public :: opt_method
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public :: multiple_adiag
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2021-03-04 12:14:57 +01:00
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public :: excess_charge
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public :: multiplicity
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2021-03-04 14:22:26 +01:00
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! Gaussian ECP pseudopotential keywords
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public :: necp_term
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public :: necp_power
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public :: ecp_coef
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public :: ecp_exponent
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2021-03-04 12:14:57 +01:00
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2021-02-25 14:57:29 +01:00
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! Following not yet added
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2021-02-25 01:34:11 +01:00
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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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2021-02-25 11:16:21 +01:00
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private :: sp, dp
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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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character(len=132) :: title
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character(len=132) :: path_pool
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character(len=132) :: file_input, file_output
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character(len=132) :: file_basis
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character(len=132) :: file_pseudo
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2021-03-03 15:53:47 +01:00
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character(len=132) :: file_molecule
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character(len=132) :: file_orbitals
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character(len=132) :: file_determinants
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character(len=132) :: file_jastrow
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character(len=132) :: file_jastrow_deriv
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integer, target :: irn
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integer, pointer :: rand_seed => irn
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2021-02-24 09:47:16 +01:00
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integer, target :: ijas
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integer, pointer :: form_jastrow => ijas
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2021-02-25 01:34:11 +01:00
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2021-02-25 11:16:21 +01:00
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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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2021-03-03 15:53:47 +01:00
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integer, allocatable :: iworbd(:,:) ! to store orbital mapping in determinants
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2021-02-25 11:16:21 +01:00
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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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2021-03-04 14:22:26 +01:00
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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, target :: ianalyt_lap
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integer, pointer :: analytic_laplacian => ianalyt_lap
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2021-02-25 14:57:29 +01:00
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integer :: nspin1, nspin2 , ifock
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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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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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2021-02-25 14:57:29 +01:00
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2021-03-26 01:45:43 +01:00
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logical :: optimize_wave
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2021-02-25 14:57:29 +01:00
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logical :: optimize_ci
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logical :: multiple_adiag
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integer :: ncore
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integer :: nextorb
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integer :: nopt_iter
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integer :: no_active
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integer :: nblk_max
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real(dp) :: sr_tau
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real(dp) :: sr_eps
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real(dp) :: sr_adiag
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real(dp) :: energy_tol
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character(len=20) :: opt_method
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2021-03-04 14:22:26 +01:00
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2021-03-04 12:14:57 +01:00
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integer :: multiplicity
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integer :: excess_charge
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2021-03-04 14:22:26 +01:00
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! Gaussian ECP pseudopotential keywords
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integer, allocatable :: necp_term(:,:)
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integer, allocatable :: necp_power(:,:,:)
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real(dp), allocatable :: ecp_coef(:,:,:)
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real(dp), allocatable :: ecp_exponent(:,:,:)
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2021-02-25 11:16:21 +01:00
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end module
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