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external filenames read from the files
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@ -50,25 +50,27 @@ PROGRAM iochamp
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title = fdf_string('title', 'Default title')
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write(6,'(A)') 'Title of the calculation :: ', title
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! Get the directory where the pooled data is kept
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path_pool = fdf_string('pool', './')
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write(6,'(A)') 'pool directory location :: ', path_pool
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file_pseudo = fdf_string('pseudopot', '')
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! Get all the filenames from which the data is to be read
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file_pseudo = fdf_load_filename('pseudopot', 'default.psp')
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write(6,'(A)') 'filename pseuodpotential :: ', file_pseudo
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file_basis = fdf_string('basis', '')
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file_basis = fdf_load_filename('basis', 'default.bas')
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write(6,'(A)') 'filename basis :: ', file_basis
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file_determinants = fdf_string('determinants', '')
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file_determinants = fdf_load_filename('determinants', 'default.det')
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write(6,'(A)') 'filename determinants :: ', file_determinants
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file_orbitals = fdf_string('orbitals', '')
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file_orbitals = fdf_load_filename('orbitals', 'default.orb')
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write(6,'(A)') 'filename orbitals :: ', file_orbitals
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file_jastrow = fdf_string('jastrow', '')
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file_jastrow = fdf_load_filename('jastrow', 'default.jas')
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write(6,'(A)') 'filename jastrow :: ', file_jastrow
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file_jastrow_deriv = fdf_string('jastrow_deriv', '')
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file_jastrow_deriv = fdf_load_filename('jastrow_deriv', 'default.jasder')
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write(6,'(A)') 'filename jastrow derivatives :: ', file_jastrow_deriv
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@ -408,7 +410,7 @@ PROGRAM iochamp
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! call io_status()
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! call fdf_printfdf()
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print*, "printing label ", bfdf%label
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print*, "printing label ", bfdf%label , trim(bfdf%mark%pline%line)
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print*, "pline obtained", (fdf_bline(bfdf, pline))
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@ -9,6 +9,10 @@ basis BFD-T-normf0
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%block molecule < caffeine.xyz
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%block determinants < sample.det
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load determinants TZ_1M_500.det
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optimize_wavefunction 1
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optimize_ci = false
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optimize_jastrow yes
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@ -1,11 +1,11 @@
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title A Sample QMC input file parsed by libfdf interfaced to CHAMP
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pool ./pool
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pseudopot BFD
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basis BFD-T-normf0
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determinants # default value
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orbitals # default value
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jastrow # default value
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jastrow_deriv # default value
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pseudopot default.psp # default value
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basis default.bas # default value
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determinants TZ_1M_500.det
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orbitals default.orb # default value
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jastrow default.jas # default value
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jastrow_deriv default.jasder # default value
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optimize_wavefunction T
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optimize_ci F
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optimize_jastrow T
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