TREX
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fparser
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This commit is contained in:
Ravindra Shinde 2021-03-26 01:45:43 +01:00
parent b241e85a0a
commit a147bbeff9
7 changed files with 86 additions and 136 deletions
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2
.gitignore vendored
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@ -14,4 +14,4 @@ test_m_config
*.a
example_1
example_2
a.out

1
parser/build.sh
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@ -1,6 +1,5 @@
#!/bin/bash
FC=ifort
echo $FC
$FC -c m_periodic_table.F90 m_keywords.F90
$FC interface.F90 m_keywords.o m_periodic_table.o /usr/local/lib/libfdf.a

28
parser/global.inp
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@ -1,27 +1 @@
ianalyt_lap 1 isc 2 nspin1 1 nspin2 1 ifock 0
## file ends here
# 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
nspin1 = 1

157
parser/interface.F90
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@ -30,15 +30,15 @@ PROGRAM iochamp
type(block_fdf) :: bfdf, bfdf2
type(parsed_line), pointer :: pline, pline2
real(dp) :: float_value
character(len=20) :: real_format = '(A, T20, F14.8)'
character(len=20) :: int_format = '(A, T20, I8)'
character(len=20) :: real_format = '(A, T28, F14.8)'
character(len=20) :: int_format = '(A, T34, I8)'
character(len=80) :: string_format = '(A, T40, A)'
character(len=80) :: logical_format = '(A, T40, L)'
! for determinants sections
integer :: nelectrons, nexcitation, iostat
integer, allocatable :: det_alpha(:), det_beta(:)
real(selected_real_kind(6,15)), allocatable :: det_coeff(:)
real(kind=8), allocatable :: det_coeff(:)
character(len=20) :: temp1, temp2, temp3, temp4, temp5
!------------------------------------------------------------------------- BEGIN
@ -49,90 +49,117 @@ PROGRAM iochamp
write(6,*) '------------------------------------------------------'
! strings/characters
title = fdf_string('title', 'Default title')
write(6,'(A)') 'Title of the calculation :: ', title
write(6,fmt=string_format) ' Title of the calculation :: ', title
! Get the directory where the pooled data is kept
path_pool = fdf_string('pool', './')
write(6,fmt=string_format) 'pool directory location :: ', path_pool
write(6,fmt=string_format) ' pool directory location :: ', path_pool
write(6,*) '------------------------------------------------------'
! Get all the filenames from which the data is to be read
file_basis = fdf_load_filename('basis', 'default.gbs')
write(6,fmt=string_format) 'filename basis :: ', trim(file_basis)
write(6,fmt=string_format) ' filename basis :: ', trim(file_basis)
file_molecule = fdf_load_filename('molecule', '')
write(6,fmt=string_format) ' filename molecule :: ', trim(file_molecule)
file_determinants = fdf_load_filename('determinants', 'default.det')
write(6,fmt=string_format) 'filename determinants :: ', trim(file_determinants)
write(6,fmt=string_format) ' filename determinants :: ', trim(file_determinants)
write(6,*) '------------------------------------------------------'
! Logical variables
optimize_wave = fdf_boolean("optimize_wave", .false.)
write(6,*) ' optimize_wavefunction = ', optimize_wave
! write(6,fmt=logical_format) 'optimize_wavefunction = ', optimize_wave
! Integer numbers (keyword, default_value). The variable is assigned default_value when keyword is not present
ncore = fdf_integer('ncore', 0)
write(6,fmt=int_format) 'NCore =', ncore
nextorb = fdf_integer('nextorb', 0)
! write(6,fmt=int_format) ' NExtOrb =', nextorb
! floats (keyword, default_value) variable is assigned default_value when keyword is not present
sr_eps = fdf_double('sr_eps', 0.025d0)
write(6,fmt=real_format) 'sr_eps:', sr_eps
! write(6,fmt=real_format) ' sr_eps:', sr_eps
! logical :: true, .true., yes, T, 1, and TRUE are equivalent
debug = fdf_boolean('Debug', .TRUE.)
write(6,'(A, L2)') 'Debug:', debug
! write(6,'(A, L2)') ' Debug:', debug
! floats/integers/strings/boolean can be parsed generically using fdf_get
sr_tau = fdf_get('sr_tau', 0.025d0)
write(6,fmt=real_format) 'sr_tau:', sr_tau
! write(6,fmt=real_format) ' sr_tau:', sr_tau
nspin1 = fdf_get('nspin1', 1)
write(6,fmt=int_format) 'nspin1 from global.fdf ', nspin1
! write(6,fmt=int_format) ' nspin1 from global ', nspin1
energy_tol = fdf_get('energy_tol', 0.00001d0)
write(6,fmt=real_format) 'energy_tol:', energy_tol
! write(6,fmt=real_format) ' energy_tol:', energy_tol
opt_method = fdf_get('opt_method', "sr_n")
write(6,fmt=string_format) 'Optimization method ', opt_method
! write(6,fmt=string_format) ' Optimization method ', opt_method
multiple_adiag = fdf_get('multiple_adiag', .false.)
write(6,fmt=logical_format) 'multiple_adiag:', multiple_adiag
! write(6,fmt=logical_format) ' multiple_adiag:', multiple_adiag
! mixed types in one line (for example, reading a number with units)
tau = fdf_get('tau', 0.05)
write(6,fmt=real_format) 'DMC tau = ', tau
! write(6,fmt=real_format) ' DMC tau = ', tau
etrial = fdf_physical('etrial', -20.d0, 'eV')
write(6,fmt=real_format) 'Energy CutOff in eV :: ', energy_trial
! write(6,fmt=real_format) ' Energy CutOff in eV :: ', energy_trial
! Pretty printing of above-mentioned keywords
write(6,'(A)')
write(6,*) '------------------------------------------------------'
write(6,fmt=string_format) ' Optimization method ', opt_method
write(6,fmt=logical_format) ' Optimize wavefunctions :: ', optimize_wave
write(6,fmt=logical_format) ' multiple_adiag :: ', multiple_adiag
write(6,fmt=logical_format) ' Debug :: ', debug
write(6,*) '-------------------------'
write(6,fmt=int_format) ' NExtOrb :: ', nextorb
write(6,fmt=int_format) ' Nspin1 from global :: ', nspin1
write(6,*) '-------------------------'
write(6,fmt=real_format) ' sr_tau :: ', sr_tau
write(6,fmt=real_format) ' energy_tol :: ', energy_tol
write(6,*) '-------------------------'
write(6,fmt=real_format) ' Trial Energy in eV :: ', energy_trial
write(6,'(A)')
write(6,*) '------------------------------------------------------'
! write(6,'(A,4X)') 'optimize_wavefunction using bline', (subblock(i), i = 1, 4)
! To Search a keyword inside a %block
if (fdf_block('general', bfdf)) then
write(*,*) "inside general block"
write(*,*) "Inside general block"
i = 1
do while(fdf_bline(bfdf, pline))
doit = fdf_bsearch(pline, "pool")
write(*,*) "pool found", doit
i = i + 1
enddo
endif
write(6,'(A)')
write(6,*) '------------------------------------------------------'
write(6,'(A)')
write(6,*) '------------------------------------------------------'
endif
@ -158,17 +185,17 @@ PROGRAM iochamp
do ia= 1, natoms
write(6,'(A4,3F10.6)') symbol(ia), (cent(i,ia),i=1,3)
enddo
write(6,'(A)')
write(6,*) '------------------------------------------------------'
endif
write(6,'(A)')
write(6,*) '------------------------------------------------------'
if (fdf_block('molecule', bfdf)) then
! External file reading
write(6,*) 'Beginning of external file coordinates block '
write(6,*) 'Beginning of molecular coordinates block '
ia = 1
do while((fdf_bline(bfdf, pline)))
@ -189,66 +216,15 @@ PROGRAM iochamp
endif
enddo
write(6,*) 'Coordinates from single line Molecule block: '
write(6,*) 'Coordinates from Molecule block: '
do ia= 1, natoms
write(6,'(A4,3F10.6)') symbol(ia), (cent(i,ia),i=1,3)
enddo
endif
write(6,'(A)')
write(6,*) '------------------------------------------------------'
! Molecule coordinate block begins here for demonstration
if (fdf_block('Coordinates', bfdf)) then
ia = 1
do while(fdf_bline(bfdf, pline))
symbol(ia) = fdf_bnames(pline, 1)
do i= 1, 3
xa(i,ia) = fdf_bvalues(pline, i)
enddo
ia = ia + 1
enddo
write(6,*) 'Coordinates from explicit data block:'
do j = 1, ia
write(6,'(A, 4x, 3F10.6)') symbol(j), (xa(i,j),i=1,3)
enddo
write(6,'(A)')
write(6,*) '------------------------------------------------------'
endif
write(6,*) '------------------------------------------------------'
! Determinants as a block. read directly from the input file
! under construction
if (fdf_block('determinants', bfdf)) then
ia = 1
do while(fdf_bline(bfdf, pline))
symbol(ia) = fdf_bnames(pline, 1)
do i= 1, 3
xa(i,ia) = fdf_bvalues(pline, i)
enddo
ia = ia + 1
enddo
na = ia - 1
endif
! if (fdf_block('Coordinates', bfdf)) then
! write(6,*) 'Coordinates:'
! do ia = 1, na
! write(6,'(A, 4x, 3F10.6)') symbol(ia), (xa(i,ia),i=1,3)
! enddo
! endif
write(6,*) '------------------------------------------------------'
@ -277,6 +253,8 @@ PROGRAM iochamp
write(*,*) " number of alpha electrons ", nalpha
write(*,*) " number of beta electrons ", nbeta
write(6,'(A)')
write(*,*) "Determinant Coefficients"
write(fmt,*) '(', ndeterminants, '(f11.8,1x))'
write(*,fmt) (det_coeff(i), i=1,ndeterminants)
@ -287,9 +265,12 @@ PROGRAM iochamp
read(11,*) (iworbd(j,i), j=1,nelectrons)
enddo
write(fmt,*) '(i4,1x)'
write(6,'(A)')
write(*,*) "Spin-alpha and Spin-beta determinants"
write(fmt,*) '(', nelectrons, '(i4,1x))'
do i = 1, ndeterminants
write(*,'(<nelectrons>(i4, 1x))') (iworbd(j,i), j=1,nelectrons)
! write(*,'(<nelectrons>(i4, 1x))') (iworbd(j,i), j=1,nelectrons) ! For Intel Fortran
write(*,fmt) (iworbd(j,i), j=1,nelectrons)
enddo
read(11,*) temp1
@ -297,12 +278,10 @@ PROGRAM iochamp
close(11)
endif ! condition if load determinant is present
write(6,'(A)')
write(6,*) '------------------------------------------------------'
endif ! condition determinant block not present
write(6,'(A)')
write(6,*) '------------------------------------------------------'
call fdf_shutdown()

8
parser/m_keywords.F90
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@ -118,10 +118,8 @@ MODULE keywords
public :: cutjas, cutoff_jastrow ! cutoff for Jastrow4,5,6 if cutjas=6,7
public :: itau_eff, itau_effective
public :: optimize_wavefunction
public :: optimize_wave
public :: optimize_ci
public :: optimize_jastrow
public :: optimize_orbitals
public :: ncore
public :: nextorb
@ -317,10 +315,8 @@ MODULE keywords
real(dp), pointer :: itau_effective => itau_eff
logical :: optimize_wavefunction
logical :: optimize_wave
logical :: optimize_ci
logical :: optimize_jastrow
logical :: optimize_orbitals
logical :: multiple_adiag
integer :: ncore

3
parser/methane.xyz
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@ -4,4 +4,5 @@ Methane
C 0.0000 0.0000 0.0000
H 0.2051 0.8240 -0.6786
H 0.3345 -0.9314 -0.4496
H -1.0685 -0.0537 0.1921
H -1.0685 -0.0537 0.1921

23
parser/test.out
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@ -1,13 +1,14 @@
title A Sample QMC input file parsed by libfdf interfaced to CHAMP
title This is a sample input file.
pool ./pool
basis BFD-T-normf0.bas
determinants determinant.det
optimize_wavefunction T
ncore 0
basis cc-pVTZ.bas
molecule methane.xyz
determinants sample.det
optimize_wave T
nextorb 280
sr_eps 0.1000000000E-02
Debug T # default value
sr_tau 0.2500000000E-01
nspin1 1 # default value
nspin1 1
energy_tol 0.1000000000E-04
opt_method sr_n
multiple_adiag F
@ -18,10 +19,10 @@ etrial -408.1744362 eV
%block molecule
5
Methane
C 0.0000 0.0000 0.0000
H 0.5288 0.1610 0.9359
H 0.2051 0.8240 -0.6786
H 0.3345 -0.9314 -0.4496
H -1.0685 -0.0537 0.1921
H 0.5288 0.1610 0.9359
C 0.0000 0.0000 0.0000
H 0.2051 0.8240 -0.6786
H 0.3345 -0.9314 -0.4496
H -1.0685 -0.0537 0.1921
%endblock molecule
#:defined? determinants T