mirror of
https://github.com/TREX-CoE/fparser.git
synced 2024-08-24 22:21:45 +02:00
periodic table started
This commit is contained in:
Ravindra Shinde
parent
344bd9b26d
commit
29b4f422dd
246
src/keywords.F90
246
src/keywords.F90
@ -21,11 +21,97 @@
|
|||||||
|
|
||||||
MODULE keywords
|
MODULE keywords
|
||||||
|
|
||||||
! use iochamp
|
|
||||||
|
use iso_fortran_env
|
||||||
|
|
||||||
implicit none
|
implicit none
|
||||||
|
|
||||||
public ::
|
public :: title
|
||||||
|
public :: irn, rand_seed
|
||||||
|
public :: ijas, form_jastrow ! form of Jastrow. (between 1 and 6, mostly we use 4)
|
||||||
|
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)
|
||||||
|
! 2 [1-exp(scalek*r)]/scalek
|
||||||
|
! 3 [1-exp{-scalek*r-(scalek*r)**2/2}]/scalek
|
||||||
|
! 4 r/(1+scalek*r)
|
||||||
|
! 5 r/{1+(scalek*r)**2}**.5
|
||||||
|
! 6 Short-range version of 2 (range given bu cutjas)
|
||||||
|
! 7 Short-range version of 4 (range given bu cutjas)
|
||||||
|
public :: iperiodic, periodic
|
||||||
|
public :: ibasis, form_basis
|
||||||
|
public :: hb, hbar
|
||||||
|
public :: etrial, energy_trial
|
||||||
|
public :: eunit, energy_unit
|
||||||
|
public :: nstep, nsteps
|
||||||
|
public :: nblk, nblocks
|
||||||
|
public :: nblkeq, nequil_blocks ! number of equilibration blocks
|
||||||
|
public :: nconf, nconfigs ! target number of MC configurations in dmc
|
||||||
|
public :: nconf_new, nconfigs_new ! number of new MC configs. saved per processor.
|
||||||
|
public :: idump, unit_restart_dump ! unit of a dump restart file
|
||||||
|
public :: irstar, restart ! Currently integer :: restart from restart file; proposed logical
|
||||||
|
|
||||||
|
|
||||||
|
public :: isite, generate_config ! call sites to generate starting MC config. in vmc
|
||||||
|
public :: ipr, print_level ! print level
|
||||||
|
public :: imetro, form_metropolis ! form of Metropolis (6 is most efficient choice for most systems)
|
||||||
|
! 1 simple algorithm with force-bias
|
||||||
|
! 6 accelerated Metropolis algorithm from Cyrus' 1993 PRL
|
||||||
|
public :: delta, step_size ! step-size for simple algorithm
|
||||||
|
public :: deltar, step_size_radial ! radial step-size for accelerated algorithm
|
||||||
|
public :: deltat, step_size_angular ! angular step-size for accelerated algorithm
|
||||||
|
public :: fbias, force_bias ! force-bias. (Use 1 always).
|
||||||
|
public :: idmc, form_dmc ! form of dmc algorithm
|
||||||
|
! 1 simple dmc
|
||||||
|
! 2 improved dmc from Umrigar, Nightingale, Runge 1993 JCP
|
||||||
|
public :: nfprod ! number of products to undo for estimating population control bias in dmc
|
||||||
|
public :: tau ! time-step in dmc
|
||||||
|
public :: nloc, pseudo_format ! nonlocal pseudopotential
|
||||||
|
! 0 local
|
||||||
|
! 1 in Fahy format
|
||||||
|
! 2 in Troullier-Martins format (unformatted)
|
||||||
|
! 3 in Troullier-Martins format (formatted)
|
||||||
|
public :: nquad, nquadrature ! number of angular quadrature points for nonlocal psp.
|
||||||
|
public :: nelec ! number of electrons
|
||||||
|
public :: nup, nalpha ! number of up-spin electrons
|
||||||
|
public :: ndown, nbeta ! number of down-spin electrons
|
||||||
|
public :: nctype, ntypes_atom ! number of atom/center types
|
||||||
|
public :: ncent, natoms, ncenters, ncentres ! number of atoms/centers
|
||||||
|
public :: iwctype ! specify atom-type for each atom
|
||||||
|
public :: znuc, znuclear, atomic_number ! nuclear charge
|
||||||
|
public :: cent, atom_coords ! atom positions
|
||||||
|
public :: ndet, ndeterminants ! number of determinants in wavefunction
|
||||||
|
public :: nbasis ! number of basis functions
|
||||||
|
public :: norb, norbitals ! number of orbitals
|
||||||
|
public :: cdet, det_coeffs ! coefficients of determinants
|
||||||
|
public :: iworbd ! which orbitals enter in which determinants
|
||||||
|
public :: ianalyt_lap, analytic_laplacian ! analytic laplacian or not
|
||||||
|
|
||||||
|
|
||||||
|
public :: nspin2 ! 1,2,3,-1,-2 -> nspin2b=abs(nspin2)
|
||||||
|
! nspin2 > 0 nspin2 sets of a, c parms, nspin2b sets of b parms
|
||||||
|
! nocuspb=0 parallel e-e cusp conditions satisfied (b=1/2,1/4)
|
||||||
|
! nspin2 < 0 -> nspin2=1
|
||||||
|
! nspin2=1 sets of a and c parms, nspin2b sets of b parms
|
||||||
|
! -1 nocuspb=1 parallel e-e cusp conditions not satisfied (1/2,1/2)
|
||||||
|
! -2 nocuspb=0 parallel e-e cusp conditions satisfied (1/2,1/4)
|
||||||
|
public :: nord, order_poly ! order of the polynmial
|
||||||
|
public :: norda, order_poly_en ! order of the e-n polynmial in Jastrow4
|
||||||
|
public :: nordb, order_poly_ee ! order of the e-e polynmial in Jastrow4
|
||||||
|
public :: nordc, order_poly_een ! order of the e-e-n polynmial in Jastrow4
|
||||||
|
|
||||||
|
public :: cjas1 ! simple jastrow1 (0.5 to satisfy cusps, parallel-spins automatically take half this value)
|
||||||
|
public :: cjas2 ! simple jastrow1 parameter
|
||||||
|
public :: scalek, scaling_jastrow ! scale factor for Jastrow
|
||||||
|
public :: a1,a2 ! Jastrow parameters for Jastrow2
|
||||||
|
public :: a,b,c ! Jastrow parameters for Jastrow3
|
||||||
|
public :: a4,b,c ! Jastrow parameters for Jastrow4,5,6
|
||||||
|
public :: cutjas, cutoff_jastrow ! cutoff for Jastrow4,5,6 if cutjas=6,7
|
||||||
|
public :: itau_eff, itau_effective
|
||||||
|
|
||||||
|
! Following not yet added
|
||||||
|
! rlobx(y) Lobachevsky parameters for Fock expansion
|
||||||
|
! ipq,iacc_rej,icross,icuspg,idiv_v
|
||||||
|
|
||||||
|
! private variables
|
||||||
|
|
||||||
private ::
|
private ::
|
||||||
|
|
||||||
@ -33,95 +119,73 @@ MODULE keywords
|
|||||||
module procedure names
|
module procedure names
|
||||||
end interface
|
end interface
|
||||||
|
|
||||||
|
! derived data types
|
||||||
|
|
||||||
|
type, public :: atom_t
|
||||||
|
character(len=:) :: name
|
||||||
|
character(len=:) :: symbol
|
||||||
|
integer(int32) :: znuclear
|
||||||
|
real(real64) :: atomic_mass
|
||||||
|
end type atom_t
|
||||||
|
|
||||||
|
|
||||||
|
! declarations
|
||||||
|
|
||||||
|
public :: title
|
||||||
|
public :: irn, rand_seed
|
||||||
|
public :: ijas, form_jastrow
|
||||||
|
public :: isc, form_jastrow_scaling
|
||||||
|
public :: iperiodic, periodic
|
||||||
|
public :: ibasis, form_basis
|
||||||
|
public :: hb, hbar
|
||||||
|
public :: etrial, energy_trial
|
||||||
|
public :: eunit, energy_unit
|
||||||
|
public :: nstep, nsteps
|
||||||
|
public :: nblk, nblocks
|
||||||
|
public :: nblkeq, nequil_blocks
|
||||||
|
public :: nconf, nconfigs
|
||||||
|
public :: nconf_new, nconfigs_new
|
||||||
|
public :: idump, unit_restart_dump
|
||||||
|
public :: irstar, restart
|
||||||
|
public :: isite, generate_config
|
||||||
|
public :: ipr, print_level
|
||||||
|
public :: imetro, form_metropolis
|
||||||
|
public :: delta, step_size
|
||||||
|
public :: deltar, step_size_radial
|
||||||
|
public :: deltat, step_size_angular
|
||||||
|
public :: fbias, force_bias
|
||||||
|
public :: idmc, form_dmc
|
||||||
|
public :: nfprod
|
||||||
|
public :: tau
|
||||||
|
public :: nloc, pseudo_format
|
||||||
|
public :: nquad, nquadrature
|
||||||
|
public :: nelec
|
||||||
|
public :: nup, nalpha
|
||||||
|
public :: ndown, nbeta
|
||||||
|
public :: nctype, ntypes_atom
|
||||||
|
public :: ncent, natoms, ncenters, ncentres
|
||||||
|
public :: iwctype
|
||||||
|
public :: znuc, znuclear, atomic_number
|
||||||
|
public :: cent, atom_coords
|
||||||
|
public :: ndet, ndeterminants
|
||||||
|
public :: nbasis
|
||||||
|
public :: norb, norbitals
|
||||||
|
public :: cdet, det_coeffs
|
||||||
|
public :: iworbd
|
||||||
|
public :: ianalyt_lap, analytic_laplacian
|
||||||
|
public :: nspin2
|
||||||
|
public :: nord, order_poly
|
||||||
|
public :: norda, order_poly_en
|
||||||
|
public :: nordb, order_poly_ee
|
||||||
|
public :: nordc, order_poly_een
|
||||||
|
public :: cjas1
|
||||||
|
public :: cjas2
|
||||||
|
public :: scalek, scaling_jastrow
|
||||||
|
public :: a1,a2
|
||||||
|
public :: a,b,c
|
||||||
|
public :: a4,b,c
|
||||||
|
public :: cutjas, cutoff_jastrow
|
||||||
|
public :: itau_eff, itau_effective
|
||||||
|
|
||||||
! Dynamic list for parsed_line structures
|
|
||||||
type, public :: line_dlist
|
|
||||||
character(len=MAX_LENGTH) :: str
|
|
||||||
type(parsed_line), pointer :: pline => null()
|
|
||||||
!
|
|
||||||
type(line_dlist), pointer :: next => null()
|
|
||||||
type(line_dlist), pointer :: prev => null()
|
|
||||||
end type line_dlist
|
|
||||||
|
|
||||||
contains
|
contains
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
! title title
|
|
||||||
! irn random number seeds (four 4-digit integers)
|
|
||||||
! ijas form of Jastrow. (between 1 and 6, mostly we use 4)
|
|
||||||
! isc form of scaling function for ri,rj,rij in Jastrow (between 1 and 7, mostly use 2,4,6,7,16,17)
|
|
||||||
! iperiodic 0 finite system
|
|
||||||
! >0 periodic system
|
|
||||||
! ibasis form of basis
|
|
||||||
! hb hbar=0.5 for Hartree units
|
|
||||||
! etrial guess for energy
|
|
||||||
! eunit 'Hartree'
|
|
||||||
! nstep number of steps per block
|
|
||||||
! nblk number of blocks
|
|
||||||
! nblkeq number of equilibration blocks
|
|
||||||
! nconf target number of MC configurations in dmc
|
|
||||||
! nconf_new number of new MC configs. saved per processor.
|
|
||||||
! idump dump restart file
|
|
||||||
! irstar restart from restart file
|
|
||||||
! isite call sites to generate starting MC config. in vmc
|
|
||||||
! ipr print level
|
|
||||||
! imetro form of Metropolis (6 is most efficient choice for most systems)
|
|
||||||
! 1 simple algorithm with force-bias
|
|
||||||
! 6 accelerated Metropolis algorithm from Cyrus' 1993 PRL
|
|
||||||
! delta step-size for simple algorithm
|
|
||||||
! deltar radial step-size for accelerated algorithm
|
|
||||||
! deltat angular step-size for accelerated algorithm
|
|
||||||
! fbias force-bias. (Use 1 always).
|
|
||||||
! idmc form of dmc algorithm
|
|
||||||
! 1 simple dmc
|
|
||||||
! 2 improved dmc from Umrigar, Nightingale, Runge 1993 JCP
|
|
||||||
! ipq,itau_eff,iacc_rej,icross,icuspg,idiv_v
|
|
||||||
! nfprod number of products to undo for estimating population control bias in dmc
|
|
||||||
! tau time-step in dmc
|
|
||||||
! nloc nonlocal pseudopotential
|
|
||||||
! 0 local
|
|
||||||
! 1 in Fahy format
|
|
||||||
! 2 in Troullier-Martins format (unformatted)
|
|
||||||
! 3 in Troullier-Martins format (formatted)
|
|
||||||
! nquad number of angular quadrature points for nonlocal psp.
|
|
||||||
! nelec number of electrons
|
|
||||||
! nup number of up-spin electrons
|
|
||||||
! nctype number of atom/center types
|
|
||||||
! ncent number of atoms/centers
|
|
||||||
! iwctype specify atom-type for each atom
|
|
||||||
! znuc nuclear charge
|
|
||||||
! cent atom positions
|
|
||||||
! ndet number of determinants in wavefunction
|
|
||||||
! nbasis number of basis functions
|
|
||||||
! norb number of orbitals
|
|
||||||
! cdet coefficients of determinants
|
|
||||||
! iworbd which orbitals enter in which determinants
|
|
||||||
! ianalyt_lap analytic laplacian or not
|
|
||||||
! ijas form of Jastrow. (between 1 and 6, mostly we use 4)
|
|
||||||
! isc form of scaling function for ri,rj,rij in Jastrow (between 1 and 7, mostly use 2,4,6,7)
|
|
||||||
! 2 [1-exp(scalek*r)]/scalek
|
|
||||||
! 3 [1-exp{-scalek*r-(scalek*r)**2/2}]/scalek
|
|
||||||
! 4 r/(1+scalek*r)
|
|
||||||
! 5 r/{1+(scalek*r)**2}**.5
|
|
||||||
! 6 Short-range version of 2 (range given bu cutjas)
|
|
||||||
! 7 Short-range version of 4 (range given bu cutjas)
|
|
||||||
! nspin2 1,2,3,-1,-2 -> nspin2b=abs(nspin2)
|
|
||||||
! nspin2 > 0 nspin2 sets of a, c parms, nspin2b sets of b parms
|
|
||||||
! nocuspb=0 parallel e-e cusp conditions satisfied (b=1/2,1/4)
|
|
||||||
! nspin2 < 0 -> nspin2=1
|
|
||||||
! nspin2=1 sets of a and c parms, nspin2b sets of b parms
|
|
||||||
! -1 nocuspb=1 parallel e-e cusp conditions not satisfied (1/2,1/2)
|
|
||||||
! -2 nocuspb=0 parallel e-e cusp conditions satisfied (1/2,1/4)
|
|
||||||
! nord order of the polynmial
|
|
||||||
! norda order of the e-n polynmial in Jastrow4
|
|
||||||
! nordb order of the e-e polynmial in Jastrow4
|
|
||||||
! nordc order of the e-e-n polynmial in Jastrow4
|
|
||||||
! cjas1 simple jastrow1 (0.5 to satisfy cusps, parallel-spins automatically take half this value)
|
|
||||||
! cjas2 simple jastrow1 parameter
|
|
||||||
! scalek scale factor for Jastrow
|
|
||||||
! a1,a2 Jastrow parameters for Jastrow2
|
|
||||||
! a,b,c Jastrow parameters for Jastrow3
|
|
||||||
! a4,b,c Jastrow parameters for Jastrow4,5,6
|
|
||||||
! cutjas cutoff for Jastrow4,5,6 if cutjas=6,7
|
|
||||||
! rlobx(y) Lobachevsky parameters for Fock expansion
|
|
||||||
27
src/periodic_table_m.f90
Normal file
27
src/periodic_table_m.f90
Normal file
@ -0,0 +1,27 @@
|
|||||||
|
module periodic_table
|
||||||
|
|
||||||
|
public :: element, atom_t
|
||||||
|
|
||||||
|
type :: atom_t
|
||||||
|
character(len=20) :: name
|
||||||
|
character(len=3) :: symbol
|
||||||
|
integer :: znuclear
|
||||||
|
real :: atomic_mass
|
||||||
|
end type atom_t
|
||||||
|
|
||||||
|
contains
|
||||||
|
|
||||||
|
type(atom_t) function element(sym) result(atom)
|
||||||
|
|
||||||
|
character(len=*) :: sym
|
||||||
|
|
||||||
|
select case(sym)
|
||||||
|
case("hydrogen", "Hydrogen", "H", "1")
|
||||||
|
atom = atom_t(name="hydrogen", symbol="H", atomic_mass=1.00794, znuclear=1)
|
||||||
|
case default
|
||||||
|
error stop "Unknown element or symbol"
|
||||||
|
end select
|
||||||
|
return
|
||||||
|
end function
|
||||||
|
|
||||||
|
end module
|
||||||
33
src/trial.f90
Normal file
33
src/trial.f90
Normal file
@ -0,0 +1,33 @@
|
|||||||
|
program trial_reading
|
||||||
|
use iso_fortran_env
|
||||||
|
use periodic_table, only: atom_t, element
|
||||||
|
|
||||||
|
|
||||||
|
integer :: nalpha, nbeta, nelectrons, ndeterminants, nexcitation
|
||||||
|
character(40) :: temp1, temp2, temp3, fmt
|
||||||
|
real(selected_real_kind(6,15)), allocatable :: det_coeff(:)
|
||||||
|
|
||||||
|
type(atom_t) :: atom1
|
||||||
|
|
||||||
|
atom1 = element("Hydrogen")
|
||||||
|
|
||||||
|
print*, "atom info name ", atom1%name
|
||||||
|
print*, "atom info symbol ", atom1%symbol
|
||||||
|
print*, "atom info mass ", atom1%atomic_mass
|
||||||
|
print*, "atom info charge ", atom1%znuclear
|
||||||
|
|
||||||
|
print*, atom1
|
||||||
|
|
||||||
|
open (unit=11,file='TZ_1M_500.det', iostat=iostat, action='read' )
|
||||||
|
read(11,*) temp1, temp2, nelectrons, temp3, nalpha
|
||||||
|
write(*,'(a,1x,i3,1x,i3)') "write after read1", nelectrons, nalpha
|
||||||
|
read(11,*) temp1, ndeterminants, nexcitation
|
||||||
|
allocate(det_coeff(ndeterminants))
|
||||||
|
write(*,'(a,1x,i3, 1x, i3)') "write after read2", ndeterminants, nexcitation
|
||||||
|
read(11,*) (det_coeff(i), i=1,500)
|
||||||
|
write(fmt,*) '(', ndeterminants, '(f11.8,1x))'
|
||||||
|
write(*,fmt) (det_coeff(i), i=1,500)
|
||||||
|
! write(*,'(<ndeterminants>(f10.8, 1x))') (det_coeff(i), i=1,ndeterminants)
|
||||||
|
close(11)
|
||||||
|
|
||||||
|
end program
|
||||||
Loading…
Reference in New Issue
Block a user