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input files being modified
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5
src/build.sh
Executable file
5
src/build.sh
Executable file
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#!/bin/bash
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ifort -c periodic_table_m.f90
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ifort -c keywords_m.F90
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ifort iochamp.f90 keywords_m.o periodic_table_m.o /usr/local/lib/libfdf.a
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18
src/global.fdf
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src/global.fdf
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# global vmc/dmc settings
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&general unit Hartrees mass 0.5 nforce 1
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&general seed 1837465927472523
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&general ipr -1
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&dmc idmc 2
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&dmc nfprod 100
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&dmc ipq 1 itau_eff 1 iacc_rej 1 icross 1
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&dmc icuspg 0 idiv_v 0 icut_br 0 icut_e 0
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&vmc imetro 6
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&vmc deltar 5. deltat 1.
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&vmc delta 1. fbias 1.
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&pseudo nloc 4 nquad 6
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&jastrow ianalyt_lap 1 isc 2 nspin1 1 nspin2 1 ifock 0
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@ -6,12 +6,17 @@ PROGRAM iochamp
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USE prec
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USE prec
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USE parse
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USE parse
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use io_fdf
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use io_fdf
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! Note the following two modules are being used to store and process the parsed data
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use keywords
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use periodic_table
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!
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implicit none
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implicit none
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!--------------------------------------------------------------- Local Variables
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!--------------------------------------------------------------- Local Variables
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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, fmt
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character(len=72) :: fname, axis, status, filename, 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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@ -33,7 +38,7 @@ PROGRAM iochamp
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character(len=20) :: int_format = '(A, T20, I8)'
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character(len=20) :: int_format = '(A, T20, I8)'
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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, 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(selected_real_kind(6,15)), 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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@ -42,12 +47,34 @@ PROGRAM iochamp
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! Initialize
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! Initialize
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call fdf_init('test-champ.inp', 'test-champ.out')
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call fdf_init('test-champ.inp', 'test-champ.out')
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! Handle/Use fdf structure
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if (fdf_defined('new-style')) write(6,*) 'New-style stuff'
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! strings/characters
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! strings/characters
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fname = fdf_string('title', 'Default title')
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title = fdf_string('title', 'Default title')
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write(6,'(A)') 'title of the calculation :: ', fname
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write(6,'(A)') 'Title of the calculation :: ', title
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path_pool = fdf_string('pool', './')
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write(6,'(A)') 'pool directory location :: ', path_pool
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file_pseudo = fdf_string('pseudopot', '')
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write(6,'(A)') 'filename pseuodpotential :: ', file_pseudo
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file_basis = fdf_string('basis', '')
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write(6,'(A)') 'filename basis :: ', file_basis
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file_determinants = fdf_string('determinants', '')
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write(6,'(A)') 'filename determinants :: ', file_determinants
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file_orbitals = fdf_string('orbitals', '')
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write(6,'(A)') 'filename orbitals :: ', file_orbitals
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file_jastrow = fdf_string('jastrow', '')
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write(6,'(A)') 'filename jastrow :: ', file_jastrow
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file_jastrow_deriv = fdf_string('jastrow_deriv', '')
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write(6,'(A)') 'filename jastrow derivatives :: ', file_jastrow_deriv
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!Integer numbers (keyword, default_value). The variable is assigned default_value when keyword is not present
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!Integer numbers (keyword, default_value). The variable is assigned default_value when keyword is not present
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nextorb = fdf_integer('nextorb', 0)
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nextorb = fdf_integer('nextorb', 0)
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@ -111,13 +138,13 @@ PROGRAM iochamp
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doit = fdf_boolean("optimize_wavefunction", .True.)
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doit = fdf_boolean("optimize_wavefunction", .True.)
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write(6,*) ' optimize_wavefunction = ', doit
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write(6,*) ' optimize_wavefunction = ', doit
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doit = fdf_boolean('optimize_ci', .True.)
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doit = fdf_get('optimize_ci', .True.)
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write(6,*) ' optimize_ci = ', doit
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write(6,*) ' optimize_ci = ', doit
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doit = fdf_boolean('optimize_jastrow', .True.)
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doit = fdf_get('optimize_jastrow', .True.)
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write(6,*) ' optimize_jastrow = ', doit
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write(6,*) ' optimize_jastrow = ', doit
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doit = fdf_boolean('optimize_orbitals', .True.)
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doit = fdf_get('optimize_orbitals', .True.)
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write(6,*) ' optimize_orbitals = ', doit
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write(6,*) ' optimize_orbitals = ', doit
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@ -27,7 +27,16 @@ MODULE keywords
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implicit none
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implicit none
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public :: title
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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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public :: irn, rand_seed
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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 :: 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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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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@ -120,7 +129,15 @@ MODULE keywords
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! declarations
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! declarations
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character(len=132) :: title
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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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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, target :: irn
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integer, pointer :: rand_seed => irn
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integer, pointer :: rand_seed => irn
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@ -1,5 +1,12 @@
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title "A Sample QMC input file parsed by libfdf interfaced to CHAMP"
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title "A Sample QMC input file parsed by libfdf interfaced to CHAMP"
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pool ./pool
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pseudopot BFD
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basis BFD-T-normf0
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# %include global.fdf
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sr_tau 1.023
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sr_tau 1.023
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sr_eps 0.001
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sr_eps 0.001
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sr_adiag 0.05
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sr_adiag 0.05
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b = 30
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b = 30
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optimize_wavefunction no
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optimize_wavefunction 1
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optimize_ci no
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optimize_ci 0
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optimize_jastrow yes
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optimize_jastrow yes
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optimize_orbitals false
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optimize_orbitals false
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@ -1,6 +1,11 @@
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#:block? new-style F
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#:defined? new-style F
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title A Sample QMC input file parsed by libfdf interfaced to CHAMP
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title A Sample QMC input file parsed by libfdf interfaced to CHAMP
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pool ./pool
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pseudopot BFD
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basis BFD-T-normf0
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determinants # default value
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orbitals # default value
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jastrow # default value
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jastrow_deriv # default value
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nextorb 280
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nextorb 280
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nblk_max 200
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nblk_max 200
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nopt_iter 20
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nopt_iter 20
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@ -17,7 +22,7 @@ Energy_Cutoff 36.74899422 Ry
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# above item originally: Energy_Cutoff 500.0000000 eV
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# above item originally: Energy_Cutoff 500.0000000 eV
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phonon-energy 0.4264063563E-01 eV
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phonon-energy 0.4264063563E-01 eV
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# above item originally: phonon-energy 344.0000000 cm**-1
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# above item originally: phonon-energy 344.0000000 cm**-1
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optimize_wavefunction F
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optimize_wavefunction T
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optimize_ci F
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optimize_ci F
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optimize_jastrow T
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optimize_jastrow T
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optimize_orbitals F
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optimize_orbitals F
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