print_geo Subroutine

public subroutine print_geo(basis, text)

Uses

  • proc~~print_geo~~UsesGraph proc~print_geo print_geo module~basis_tools basis_tools proc~print_geo->module~basis_tools module~io_constants io_constants proc~print_geo->module~io_constants module~physical_constants physical_constants proc~print_geo->module~physical_constants module~basis_tools->module~io_constants iso_fortran_env iso_fortran_env module~basis_tools->iso_fortran_env module~atomic_structure_m atomic_structure_m module~basis_tools->module~atomic_structure_m module~constants constants module~basis_tools->module~constants module~parallel parallel module~basis_tools->module~parallel module~precision precision module~basis_tools->module~precision module~physical_constants->iso_fortran_env iso_c_binding iso_c_binding module~atomic_structure_m->iso_c_binding module~constants->module~precision module~parallel->iso_fortran_env module~parallel->module~precision module~parallel->iso_c_binding mpi mpi module~parallel->mpi module~precision->iso_fortran_env

@brief Print geometry information

@param[in] basis The basis class containing geometry information @param[in] text A descriptive text for the geometry output

Arguments

Type IntentOptional Attributes Name
type(basis_set), intent(in) :: basis
character(len=*), intent(in) :: text

Called by

proc~~print_geo~~CalledByGraph proc~print_geo print_geo proc~get_structures_ao_overlap get_structures_ao_overlap proc~get_structures_ao_overlap->proc~print_geo proc~get_structures_ao_overlap_c get_structures_ao_overlap_C proc~get_structures_ao_overlap_c->proc~get_structures_ao_overlap

Source Code

  subroutine print_geo(basis, text)
    use io_constants, only: iw
    use basis_tools, only: basis_set
    use physical_constants, only: bohr_to_angstrom

    implicit none

    type(basis_set), intent(in) :: basis
    character(len=*), intent(in) :: text
    integer :: i

    write(iw, fmt="(&
              &/26X,17('=')&
              &/26X,a&
              &/26X,17('=')&
              &/8X,'Atom     Znuc',11X,'X',14X,'Y',14X,'Z'&
              &/6X,62('-'))") text

    do i = 1, size(basis%atoms%zn(:))
       write(iw,'(7x,i4,5x,f4.1,3(x,f15.9))') &
               i, basis%atoms%zn(i), basis%atoms%xyz(1:3,i)*bohr_to_angstrom
    end do

  end subroutine print_geo