(git:6a2e663)
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Molecular symmetry routines. More...
Functions/Subroutines | |
subroutine, public | release_molsym (sym) |
release an object of molsym type More... | |
subroutine, public | molecular_symmetry (sym, eps_geo, coord, atype, weight) |
Main program for symmetry analysis. More... | |
subroutine, public | print_symmetry (sym, coord, atype, element, z, weight, iw, plevel) |
Print the output of the symmetry analysis. More... | |
Molecular symmetry routines.
subroutine, public molsym::release_molsym | ( | type(molsym_type), pointer | sym | ) |
subroutine, public molsym::molecular_symmetry | ( | type(molsym_type), pointer | sym, |
real(kind=dp), intent(in) | eps_geo, | ||
real(kind=dp), dimension(:, :), intent(inout) | coord, | ||
integer, dimension(:), intent(in) | atype, | ||
real(kind=dp), dimension(:), intent(in) | weight | ||
) |
subroutine, public molsym::print_symmetry | ( | type(molsym_type), intent(inout) | sym, |
real(kind=dp), dimension(:, :), intent(in) | coord, | ||
integer, dimension(:), intent(in) | atype, | ||
character(len=*), dimension(:), intent(in) | element, | ||
integer, dimension(:), intent(in) | z, | ||
real(kind=dp), dimension(:), intent(in) | weight, | ||
integer, intent(in) | iw, | ||
integer, intent(in) | plevel | ||
) |