mirror of
https://github.com/TREX-CoE/fparser.git
synced 2025-01-03 10:06:11 +01:00
coordinates block read properly
This commit is contained in:
Ravindra Shinde
parent
bcb87047b8
commit
8e4a092b2e
118
src/iochamp.f90
118
src/iochamp.f90
@ -1,6 +1,3 @@
|
||||
!============================================================
|
||||
!= Sample program using the f90 FDF module : September 2007 =
|
||||
!============================================================
|
||||
!
|
||||
! Shows FDF capabilities..
|
||||
!
|
||||
@ -10,8 +7,8 @@ PROGRAM iochamp
|
||||
implicit none
|
||||
!--------------------------------------------------------------- Local Variables
|
||||
integer, parameter :: maxa = 100
|
||||
logical :: doit, debug, check
|
||||
character(len=72) :: fname, axis, status, filename, title, molecule_name
|
||||
logical :: doit, debug, check, val
|
||||
character(len=72) :: fname, axis, status, filename, title, molecule_name, key
|
||||
character(2) :: symbol(maxa)
|
||||
integer(sp) :: i, j, ia, na, external_entry
|
||||
integer(sp) :: isa(maxa)
|
||||
@ -21,11 +18,12 @@ PROGRAM iochamp
|
||||
real(dp) :: listr(maxa)
|
||||
type(block_fdf) :: bfdf
|
||||
type(parsed_line), pointer :: pline
|
||||
!type(fdf_file) :: fdffile
|
||||
integer :: nextorb, nblk_max, nopt_iter, max_iteration, max_iter
|
||||
real(dp) :: energy_tol
|
||||
real(dp) :: sr_tau, sr_eps, sr_adiag
|
||||
character(len=15) :: real_format = '(A, T20, F8.5)'
|
||||
character(len=15) :: int_format = '(A, T20, I6)'
|
||||
character(len=15) :: int_format = '(A, T20, I8)'
|
||||
|
||||
!------------------------------------------------------------------------- BEGIN
|
||||
|
||||
@ -72,44 +70,45 @@ PROGRAM iochamp
|
||||
write(6,'(A, L2)') 'Debug:', debug
|
||||
|
||||
|
||||
|
||||
|
||||
! mixed types in one line (for example, reading a number with units)
|
||||
cutoff = fdf_physical('Energy_Cutoff', 8.d0, 'Ry')
|
||||
write(6,fmt=real_format) 'Energy CutOff:', cutoff, " eV"
|
||||
|
||||
phonon_energy = fdf_physical('phonon-energy', 0.01d0, 'eV')
|
||||
write(6,*) 'Phonon Energy:', phonon_energy
|
||||
write(6,fmt=real_format) 'Phonon Energy:', phonon_energy
|
||||
|
||||
|
||||
|
||||
! ! to check if a certain flag is defined or not
|
||||
! check = fdf_defined('optimization_flags')
|
||||
! write(6,*) 'optimization flags block defined', check
|
||||
|
||||
! block containing other key-value pairs (currently not working)
|
||||
! if (fdf_block('optimization_flags', bfdf)) then
|
||||
! ! Forward reading
|
||||
! do while(fdf_bline(bfdf, pline))
|
||||
! doit = fdf_bboolean(pline, 1)
|
||||
! write(*,*) "inside opt block", doit
|
||||
! enddo
|
||||
! ia = 1
|
||||
! do while((fdf_bline(bfdf, pline)) .and. (ia .le. na))
|
||||
! ! doit = fdf_bboolean(pline, 1)
|
||||
! doit = fdf_boolean("optimize_wavefunction", .true.)
|
||||
! write(6,*) 'optimize_wavefunction', doit
|
||||
|
||||
! doit = fdf_boolean('optimize_ci', .true.)
|
||||
! write(6,*) 'optimize_ci', doit
|
||||
|
||||
! doit = fdf_boolean('optimize_jastrow', .true.)
|
||||
! write(6,*) 'optimize_jastrow:', doit
|
||||
|
||||
! doit = fdf_boolean('optimize_orbitals', .true.)
|
||||
! write(6,*) 'optimize_orbitals:', doit
|
||||
! enddo
|
||||
! endif
|
||||
|
||||
doit = fdf_boolean("opt.optimize_wavefunction", .true.)
|
||||
write(6,*) 'optimize_wavefunction', doit
|
||||
|
||||
! if (fdf_block('optimization_flags', bfdf)) then
|
||||
! doit = fdf_bboolean(pline, 1)
|
||||
! write(6,*) 'optimize_wavefunction', doit
|
||||
doit = fdf_boolean('opt.optimize_ci', .true.)
|
||||
write(6,*) 'optimize_ci', doit
|
||||
|
||||
! doit = fdf_boolean('optimize_ci', .true.)
|
||||
! write(6,*) 'optimize_ci', doit
|
||||
|
||||
! doit = fdf_boolean('optimize_jastrow', .true.)
|
||||
! write(6,*) 'optimize_jastrow:', doit
|
||||
|
||||
! doit = fdf_boolean('optimize_orbitals', .true.)
|
||||
! write(6,*) 'optimize_orbitals:', doit
|
||||
! endif
|
||||
doit = fdf_boolean('opt.optimize_jastrow', .true.)
|
||||
write(6,*) 'optimize_jastrow:', doit
|
||||
|
||||
doit = fdf_boolean('opt.optimize_orbitals', .true.)
|
||||
write(6,*) 'optimize_orbitals:', doit
|
||||
|
||||
|
||||
|
||||
@ -118,36 +117,51 @@ PROGRAM iochamp
|
||||
write(6,*) 'Examples: maximum_iter =', max_iter
|
||||
|
||||
|
||||
if (fdf_defined('molecule')) then
|
||||
write(6,*) "molecule block has been defined :: molecule's geometry in angstrom units"
|
||||
molecule_name = fdf_string('molecule', 'h2o.xyz')
|
||||
write(6,*) 'Name of xyz file:', molecule_name
|
||||
|
||||
check = fdf_defined('molecule')
|
||||
write(6,*) 'molecule block has been defined', check
|
||||
|
||||
if (fdf_block('Other-Block', bfdf)) then
|
||||
write(6,*) "inside molecule block"
|
||||
fname = fdf_string('molecule.xyz', 'h2o.xyz')
|
||||
write(6,*) 'Name of xyz file:', fname
|
||||
|
||||
write(6,*) 'Coordinates:'
|
||||
|
||||
na = fdf_bintegers(pline, 1)
|
||||
write(6,*) 'Number of atoms =', na
|
||||
molecule_name = fdf_bnames(pline, 1)
|
||||
write(6,*) 'Name of the molecule =', molecule_name
|
||||
ia = 1
|
||||
do while((fdf_bline(bfdf, pline)) .and. (ia .le. na))
|
||||
symbol(ia) = fdf_bnames(pline, 1)
|
||||
do i= 1, 3
|
||||
xa(i,ia) = fdf_breals(pline, i)
|
||||
enddo
|
||||
ia = ia + 1
|
||||
do while(fdf_bline(bfdf, pline))
|
||||
symbol(ia) = fdf_bnames(pline, 1)
|
||||
do i= 1, 3
|
||||
xa(i,ia) = fdf_breals(pline, i)
|
||||
enddo
|
||||
ia = ia + 1
|
||||
enddo
|
||||
na = ia - 1
|
||||
endif
|
||||
|
||||
write(6,*) 'Coordinates from an external file:'
|
||||
do ia = 1, na
|
||||
write(6,'(A, 4x, 3F10.6)') symbol(ia), (xa(i,ia),i=1,3)
|
||||
enddo
|
||||
|
||||
|
||||
|
||||
|
||||
! Molecule coordinate block begins here
|
||||
|
||||
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_breals(pline, i)
|
||||
enddo
|
||||
ia = ia + 1
|
||||
enddo
|
||||
na = ia - 1
|
||||
endif
|
||||
|
||||
write(6,*) 'Coordinates:'
|
||||
do ia= 1, na
|
||||
write(6,'(3F10.6,I5)') (xa(i,ia),i=1,3), symbol(ia)
|
||||
do ia = 1, na
|
||||
write(6,'(A, 4x, 3F10.6)') symbol(ia), (xa(i,ia),i=1,3)
|
||||
enddo
|
||||
|
||||
! Molecule coordinate block ends here
|
||||
|
||||
|
||||
if (fdf_block('Other-Block', bfdf)) then
|
||||
|
||||
|
||||
@ -1,39 +1,5 @@
|
||||
title "A Sample QMC input file parsed by libfdf interfaced to CHAMP"
|
||||
|
||||
%block general
|
||||
pool_directory pool
|
||||
pseudopotential BFD
|
||||
basis BFD-T-normf0
|
||||
%endblock
|
||||
|
||||
|
||||
%block sample
|
||||
max_iteration 3
|
||||
Energy_Cutoff 500.0 eV
|
||||
float_value 3.14e10
|
||||
filename 'sample read input.txt'
|
||||
phonon-energy 344 cm**-1
|
||||
%endblock
|
||||
|
||||
molecule caffeine.xyz
|
||||
|
||||
|
||||
%include pool/BFD-T.bfinfo
|
||||
|
||||
|
||||
# Comments start with a '#' Can be included anywhere
|
||||
|
||||
#%include TZ_1M_500.det
|
||||
#%include jastrow_good_b3lyp.0
|
||||
|
||||
%block optimization_flags
|
||||
optimize_wavefunction true
|
||||
optimize_ci T
|
||||
optimize_jastrow yes
|
||||
optimize_orbitals 0
|
||||
%endblock
|
||||
|
||||
|
||||
nextorb 280
|
||||
nblk_max 200
|
||||
nopt_iter 2
|
||||
@ -44,4 +10,61 @@ sr_adiag 0.05
|
||||
energy_tol 0.0
|
||||
|
||||
|
||||
opt.optimize_wavefunction no
|
||||
opt.optimize_ci No
|
||||
opt.optimize_jastrow yes
|
||||
opt.optimize_orbitals False
|
||||
|
||||
|
||||
# The sub blocks currently does not parse.
|
||||
|
||||
%block general
|
||||
pool_directory pool
|
||||
pseudopotential BFD
|
||||
basis BFD-T-normf0
|
||||
%endblock
|
||||
|
||||
%block mixed
|
||||
max_iteration 3
|
||||
Energy_Cutoff 500.0 eV
|
||||
float_value 3.14e10
|
||||
filename 'sample read input.txt'
|
||||
phonon-energy 344 cm**-1
|
||||
%endblock
|
||||
|
||||
|
||||
# Read molecule's geometry directly from the xyz file
|
||||
|
||||
# molecule caffeine.xyz
|
||||
|
||||
|
||||
# An alternative way to provide coordinates
|
||||
|
||||
%block Coordinates
|
||||
C 0.00000 1.40272 0.00000
|
||||
H 0.00000 2.49029 0.00000
|
||||
C -1.21479 0.70136 0.00000
|
||||
H -2.15666 1.24515 0.00000
|
||||
C -1.21479 -0.70136 0.00000
|
||||
H -2.15666 -1.24515 0.00000
|
||||
C 0.00000 -1.40272 0.00000
|
||||
H 0.00000 -2.49029 0.00000
|
||||
C 1.21479 -0.70136 0.00000
|
||||
H 2.15666 -1.24515 0.00000
|
||||
C 1.21479 0.70136 0.00000
|
||||
H 2.15666 1.24515 0.00000
|
||||
%endblock
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
# %include pool/BFD-T.bfinfo
|
||||
|
||||
|
||||
|
||||
### To be implemented (large file reading support, possibly hdf5 files)
|
||||
|
||||
#%include TZ_1M_500.det
|
||||
#%include jastrow_good_b3lyp.0
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user