@@ -5,17 +5,19 @@ program pcm_fortran_host
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use pcmsolver
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use utilities
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use testing
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-
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+
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implicit none
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-
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+
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type (c_ptr) :: pcm_context
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integer (c_int) :: nr_nuclei
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real (c_double), allocatable :: charges(:)
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real (c_double), allocatable :: coordinates(:)
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integer (c_int) :: symmetry_info(4 )
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type (PCMInput) :: host_input
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logical :: log_open, log_exist
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- character (kind= c_char, len= 7 ) :: mep_lbl, asc_lbl, asc_B3g_lbl, asc_neq_B3g_lbl
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+ ! Shows two different, but equivalent ways of defining labels for surface functions
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+ character (kind= c_char, len= 7 ) :: mep_lbl, asc_lbl
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+ character (7 ) :: asc_B3g_lbl, asc_neq_B3g_lbl
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real (c_double), allocatable :: grid(:), mep(:), asc_Ag(:), asc_B3g(:), asc_neq_B3g(:)
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integer (c_int) :: irrep
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integer (c_size_t) :: grid_size, irr_grid_size
@@ -122,21 +124,21 @@ program pcm_fortran_host
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if (grid_size .ne. ref_size) then
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write (error_unit, * ) ' Error in the cavity size, please file an issue on: https://github.com/PCMSolver/pcmsolver'
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stop - 1
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- else
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+ else
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write (output_unit, * ) ' Test on cavity size: PASSED'
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end if
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! Irreducible cavity size
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if (irr_grid_size .ne. ref_irr_size) then
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write (error_unit, * ) ' Error in the irreducible cavity size, please file an issue on: https://github.com/PCMSolver/pcmsolver'
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stop - 1
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- else
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+ else
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write (output_unit, * ) ' Test on irreducible cavity size: PASSED'
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end if
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! Polarization energy
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if (.not. check_unsigned_error(energy, ref_energy, 1.0e-7_c_double )) then
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write (error_unit, * ) ' Error in the polarization energy, please file an issue on: https://github.com/PCMSolver/pcmsolver'
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stop - 1
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- else
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+ else
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write (output_unit, * ) ' Test on polarization energy: PASSED'
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end if
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! Surface functions
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