TREX/fparser
1
0
Fork 0
mirror of https://github.com/TREX-CoE/fparser.git synced 2024-11-03 20:54:11 +01:00
Code Issues Projects Releases Wiki Activity

external filenames read from the files

Browse Source
This commit is contained in:
Ravindra Shinde 2021-03-03 12:00:32 +01:00
parent 875abede88
commit ff575f7a93
3 changed files with 19 additions and 13 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

16
src/iochamp.f90
View File

@ -50,25 +50,27 @@ PROGRAM iochamp
title = fdf_string('title', 'Default title') title = fdf_string('title', 'Default title')
write(6,'(A)') 'Title of the calculation :: ', title write(6,'(A)') 'Title of the calculation :: ', title
! Get the directory where the pooled data is kept
path_pool = fdf_string('pool', './') path_pool = fdf_string('pool', './')
write(6,'(A)') 'pool directory location :: ', path_pool write(6,'(A)') 'pool directory location :: ', path_pool
file_pseudo = fdf_string('pseudopot', '') ! Get all the filenames from which the data is to be read
file_pseudo = fdf_load_filename('pseudopot', 'default.psp')
write(6,'(A)') 'filename pseuodpotential :: ', file_pseudo write(6,'(A)') 'filename pseuodpotential :: ', file_pseudo
file_basis = fdf_string('basis', '') file_basis = fdf_load_filename('basis', 'default.bas')
write(6,'(A)') 'filename basis :: ', file_basis write(6,'(A)') 'filename basis :: ', file_basis
file_determinants = fdf_string('determinants', '') file_determinants = fdf_load_filename('determinants', 'default.det')
write(6,'(A)') 'filename determinants :: ', file_determinants write(6,'(A)') 'filename determinants :: ', file_determinants
file_orbitals = fdf_string('orbitals', '') file_orbitals = fdf_load_filename('orbitals', 'default.orb')
write(6,'(A)') 'filename orbitals :: ', file_orbitals write(6,'(A)') 'filename orbitals :: ', file_orbitals
file_jastrow = fdf_string('jastrow', '') file_jastrow = fdf_load_filename('jastrow', 'default.jas')
write(6,'(A)') 'filename jastrow :: ', file_jastrow write(6,'(A)') 'filename jastrow :: ', file_jastrow
file_jastrow_deriv = fdf_string('jastrow_deriv', '') file_jastrow_deriv = fdf_load_filename('jastrow_deriv', 'default.jasder')
write(6,'(A)') 'filename jastrow derivatives :: ', file_jastrow_deriv write(6,'(A)') 'filename jastrow derivatives :: ', file_jastrow_deriv
@ -408,7 +410,7 @@ PROGRAM iochamp
! call io_status() ! call io_status()
! call fdf_printfdf() ! call fdf_printfdf()
print*, "printing label ", bfdf%label print*, "printing label ", bfdf%label , trim(bfdf%mark%pline%line)
print*, "pline obtained", (fdf_bline(bfdf, pline)) print*, "pline obtained", (fdf_bline(bfdf, pline))

4
src/test-champ.inp
View File

@ -9,6 +9,10 @@ basis BFD-T-normf0
%block molecule < caffeine.xyz %block molecule < caffeine.xyz
%block determinants < sample.det %block determinants < sample.det
load determinants TZ_1M_500.det
optimize_wavefunction 1 optimize_wavefunction 1
optimize_ci = false optimize_ci = false
optimize_jastrow yes optimize_jastrow yes

12
src/test-champ.out
View File

@ -1,11 +1,11 @@
title A Sample QMC input file parsed by libfdf interfaced to CHAMP title A Sample QMC input file parsed by libfdf interfaced to CHAMP
pool ./pool pool ./pool
pseudopot BFD pseudopot default.psp # default value
basis BFD-T-normf0 basis default.bas # default value
determinants # default value determinants TZ_1M_500.det
orbitals # default value orbitals default.orb # default value
jastrow # default value jastrow default.jas # default value
jastrow_deriv # default value jastrow_deriv default.jasder # default value
optimize_wavefunction T optimize_wavefunction T
optimize_ci F optimize_ci F
optimize_jastrow T optimize_jastrow T