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https://github.com/TREX-CoE/fparser.git
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keywords list updated
This commit is contained in:
Ravindra Shinde
parent
3d304d79a2
commit
344bd9b26d
@ -11,7 +11,7 @@ PROGRAM iochamp
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integer, parameter :: maxa = 100
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integer, parameter :: maxa = 100
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logical :: doit, debug, check, val, logic(10)
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logical :: doit, debug, check, val, logic(10)
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logical :: beginning, ending
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logical :: beginning, ending
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character(len=72) :: fname, axis, status, filename, title
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character(len=72) :: fname, axis, status, filename, title, fmt
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character(len=72) :: molecule_name, key, comment
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character(len=72) :: molecule_name, key, comment
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character(2) :: symbol(maxa)
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character(2) :: symbol(maxa)
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character(len=20) :: chunks(10), subblock(10)
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character(len=20) :: chunks(10), subblock(10)
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@ -35,7 +35,7 @@ PROGRAM iochamp
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! for determinants sections
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! for determinants sections
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integer :: nelectrons, nalpha, nbeta, ndeterminants, nexcitation, iostat
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integer :: nelectrons, nalpha, nbeta, ndeterminants, nexcitation, iostat
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integer, allocatable :: det_alpha(:), det_beta(:)
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integer, allocatable :: det_alpha(:), det_beta(:)
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real(dp), allocatable :: det_coeff(:)
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real(selected_real_kind(6,15)), allocatable :: det_coeff(:)
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character(len=20) :: temp1, temp2, temp3, temp4, temp5
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character(len=20) :: temp1, temp2, temp3, temp4, temp5
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!------------------------------------------------------------------------- BEGIN
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!------------------------------------------------------------------------- BEGIN
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@ -369,12 +369,14 @@ PROGRAM iochamp
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open (unit=11,file='TZ_1M_500.det', iostat=iostat, action='read' )
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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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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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write(*,'(a,1x,i3,1x,i3)') "write after read1", nelectrons, nalpha
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read(11,*) temp1, ndeterminants, nexcitation
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read(11,*) temp1, ndeterminants, nexcitation
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! write(*,'(a,1x,i3, 1x, i3)') "write after read2", 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,ndeterminants)
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read(11,*) (det_coeff(i), i=1,ndeterminants)
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write(*,'(<ndeterminants>(f11.8,1x))') (det_coeff(i), i=1,ndeterminants)
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write(fmt,*) '(', ndeterminants, '(f11.8,1x))'
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! write(*,'(<ndeterminants>(f10.8, 1x))') (det_coeff(i), i=1,ndeterminants)
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write(*,fmt) (det_coeff(i), i=1,ndeterminants)
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! write(*,'(<ndeterminants>(f11.8, 1x))') (det_coeff(i), i=1,ndeterminants) ! for Intel Fortran
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close(11)
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close(11)
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127
src/keywords.F90
Normal file
127
src/keywords.F90
Normal file
@ -0,0 +1,127 @@
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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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! use iochamp
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implicit none
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public ::
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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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! 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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