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input files being modified

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This commit is contained in:
Ravindra Shinde 2021-02-25 12:41:14 +01:00
parent ddc5b4ac49
commit 0321cdfdfe
6 changed files with 96 additions and 17 deletions
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5
src/build.sh Executable file
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@ -0,0 +1,5 @@
#!/bin/bash
ifort -c periodic_table_m.f90
ifort -c keywords_m.F90
ifort iochamp.f90 keywords_m.o periodic_table_m.o /usr/local/lib/libfdf.a

18
src/global.fdf Normal file
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@ -0,0 +1,18 @@
# global vmc/dmc settings
&general unit Hartrees mass 0.5 nforce 1
&general seed 1837465927472523
&general ipr -1
&dmc idmc 2
&dmc nfprod 100
&dmc ipq 1 itau_eff 1 iacc_rej 1 icross 1
&dmc icuspg 0 idiv_v 0 icut_br 0 icut_e 0
&vmc imetro 6
&vmc deltar 5. deltat 1.
&vmc delta 1. fbias 1.
&pseudo nloc 4 nquad 6
&jastrow ianalyt_lap 1 isc 2 nspin1 1 nspin2 1 ifock 0

47
src/iochamp.f90
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@ -6,12 +6,17 @@ PROGRAM iochamp
USE prec
USE parse
use io_fdf
! Note the following two modules are being used to store and process the parsed data
use keywords
use periodic_table
!
implicit none
!--------------------------------------------------------------- Local Variables
integer, parameter :: maxa = 100
logical :: doit, debug, check, val, logic(10)
logical :: beginning, ending
character(len=72) :: fname, axis, status, filename, title, fmt
character(len=72) :: fname, axis, status, filename, fmt
character(len=72) :: molecule_name, key, comment
character(2) :: symbol(maxa)
character(len=20) :: chunks(10), subblock(10)
@ -33,7 +38,7 @@ PROGRAM iochamp
character(len=20) :: int_format = '(A, T20, I8)'
! for determinants sections
integer :: nelectrons, nalpha, nbeta, ndeterminants, nexcitation, iostat
integer :: nelectrons, nexcitation, iostat
integer, allocatable :: det_alpha(:), det_beta(:)
real(selected_real_kind(6,15)), allocatable :: det_coeff(:)
character(len=20) :: temp1, temp2, temp3, temp4, temp5
@ -42,12 +47,34 @@ PROGRAM iochamp
! Initialize
call fdf_init('test-champ.inp', 'test-champ.out')
! Handle/Use fdf structure
if (fdf_defined('new-style')) write(6,*) 'New-style stuff'
! strings/characters
fname = fdf_string('title', 'Default title')
write(6,'(A)') 'title of the calculation :: ', fname
title = fdf_string('title', 'Default title')
write(6,'(A)') 'Title of the calculation :: ', title
path_pool = fdf_string('pool', './')
write(6,'(A)') 'pool directory location :: ', path_pool
file_pseudo = fdf_string('pseudopot', '')
write(6,'(A)') 'filename pseuodpotential :: ', file_pseudo
file_basis = fdf_string('basis', '')
write(6,'(A)') 'filename basis :: ', file_basis
file_determinants = fdf_string('determinants', '')
write(6,'(A)') 'filename determinants :: ', file_determinants
file_orbitals = fdf_string('orbitals', '')
write(6,'(A)') 'filename orbitals :: ', file_orbitals
file_jastrow = fdf_string('jastrow', '')
write(6,'(A)') 'filename jastrow :: ', file_jastrow
file_jastrow_deriv = fdf_string('jastrow_deriv', '')
write(6,'(A)') 'filename jastrow derivatives :: ', file_jastrow_deriv
!Integer numbers (keyword, default_value). The variable is assigned default_value when keyword is not present
nextorb = fdf_integer('nextorb', 0)
@ -111,13 +138,13 @@ PROGRAM iochamp
doit = fdf_boolean("optimize_wavefunction", .True.)
write(6,*) ' optimize_wavefunction = ', doit
doit = fdf_boolean('optimize_ci', .True.)
doit = fdf_get('optimize_ci', .True.)
write(6,*) ' optimize_ci = ', doit
doit = fdf_boolean('optimize_jastrow', .True.)
doit = fdf_get('optimize_jastrow', .True.)
write(6,*) ' optimize_jastrow = ', doit
doit = fdf_boolean('optimize_orbitals', .True.)
doit = fdf_get('optimize_orbitals', .True.)
write(6,*) ' optimize_orbitals = ', doit

21
src/keywords.F90 → src/keywords_m.F90
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@ -27,7 +27,16 @@ MODULE keywords
implicit none
public :: title
public :: title
public :: path_pool
public :: file_input, file_output
public :: file_basis
public :: file_pseudo
public :: file_orbitals
public :: file_determinants
public :: file_jastrow
public :: file_jastrow_deriv
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)
@ -120,7 +129,15 @@ MODULE keywords
! declarations
character(len=132) :: title
character(len=132) :: title
character(len=132) :: path_pool
character(len=132) :: file_input, file_output
character(len=132) :: file_basis
character(len=132) :: file_pseudo
character(len=132) :: file_orbitals
character(len=132) :: file_determinants
character(len=132) :: file_jastrow
character(len=132) :: file_jastrow_deriv
integer, target :: irn
integer, pointer :: rand_seed => irn

11
src/test-champ.inp
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@ -1,5 +1,12 @@
title "A Sample QMC input file parsed by libfdf interfaced to CHAMP"
pool ./pool
pseudopot BFD
basis BFD-T-normf0
# %include global.fdf
sr_tau 1.023
sr_eps 0.001
sr_adiag 0.05
@ -9,8 +16,8 @@ a = 20
b = 30
optimize_wavefunction no
optimize_ci no
optimize_wavefunction 1
optimize_ci 0
optimize_jastrow yes
optimize_orbitals false

11
src/test-champ.out
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@ -1,6 +1,11 @@
#:block? new-style F
#:defined? new-style F
title A Sample QMC input file parsed by libfdf interfaced to CHAMP
pool ./pool
pseudopot BFD
basis BFD-T-normf0
determinants # default value
orbitals # default value
jastrow # default value
jastrow_deriv # default value
nextorb 280
nblk_max 200
nopt_iter 20
@ -17,7 +22,7 @@ Energy_Cutoff 36.74899422 Ry
# above item originally: Energy_Cutoff 500.0000000 eV
phonon-energy 0.4264063563E-01 eV
# above item originally: phonon-energy 344.0000000 cm**-1
optimize_wavefunction F
optimize_wavefunction T
optimize_ci F
optimize_jastrow T
optimize_orbitals F