diff --git a/src/iochamp.f90 b/src/iochamp.f90 index 5b0ce9d..9bd7bf4 100644 --- a/src/iochamp.f90 +++ b/src/iochamp.f90 @@ -50,25 +50,27 @@ PROGRAM iochamp title = fdf_string('title', 'Default title') write(6,'(A)') 'Title of the calculation :: ', title + ! Get the directory where the pooled data is kept path_pool = fdf_string('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 - file_basis = fdf_string('basis', '') + file_basis = fdf_load_filename('basis', 'default.bas') 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 - file_orbitals = fdf_string('orbitals', '') + file_orbitals = fdf_load_filename('orbitals', 'default.orb') 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 - 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 @@ -408,7 +410,7 @@ PROGRAM iochamp ! call io_status() ! 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)) diff --git a/src/test-champ.inp b/src/test-champ.inp index 2d8e088..a0f131e 100644 --- a/src/test-champ.inp +++ b/src/test-champ.inp @@ -9,6 +9,10 @@ basis BFD-T-normf0 %block molecule < caffeine.xyz %block determinants < sample.det + +load determinants TZ_1M_500.det + + optimize_wavefunction 1 optimize_ci = false optimize_jastrow yes diff --git a/src/test-champ.out b/src/test-champ.out index 0f00c30..1fbc477 100644 --- a/src/test-champ.out +++ b/src/test-champ.out @@ -1,11 +1,11 @@ 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 +pseudopot default.psp # default value +basis default.bas # default value +determinants TZ_1M_500.det +orbitals default.orb # default value +jastrow default.jas # default value +jastrow_deriv default.jasder # default value optimize_wavefunction T optimize_ci F optimize_jastrow T