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Commit bc6640b

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Roberto Di Remigio
committed
Show two different ways of definining labels
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tests/Fortran_host/Fortran_host.F90

Lines changed: 8 additions & 6 deletions
Original file line numberDiff line numberDiff line change
@@ -5,17 +5,19 @@ program pcm_fortran_host
55
use pcmsolver
66
use utilities
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use testing
8-
8+
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implicit none
10-
10+
1111
type(c_ptr) :: pcm_context
1212
integer(c_int) :: nr_nuclei
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real(c_double), allocatable :: charges(:)
1414
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
18-
character(kind=c_char, len=7) :: mep_lbl, asc_lbl, asc_B3g_lbl, asc_neq_B3g_lbl
18+
! Shows two different, but equivalent ways of defining labels for surface functions
19+
character(kind=c_char, len=7) :: mep_lbl, asc_lbl
20+
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
125-
else
127+
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
132-
else
134+
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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