atomes 1.1.14
atomes: an atomic scale modeling tool box
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First level analysis of atomic coordinates. More...
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Functions/Subroutines | |
integer(kind=c_int) function | alloc_data (n1, n2, n3) |
subroutine | prep_spec (idatoms, nsps, open_apf) |
subroutine | read_chem (pmass, prad, pnscatt, pxscatt) |
subroutine | read_data (plot, pbs) |
subroutine | read_pos (pcx, pcy, pcz) |
integer function | send_pos (npa, nps, nlot, postab) |
integer(kind=c_int) function | prep_data () |
integer function | findid (nameat) |
real(kind=c_double) function | set_mass (sw) |
real(kind=c_double) function | set_radius (sw, rd) |
real(kind=c_double) function | set_neutron (sw) |
subroutine | prep_pos (pinfo, finfo) |
First level analysis of atomic coordinates.
Definition in file prepdata.F90.
integer (kind=c_int) function alloc_data | ( | integer (kind=c_int), intent(in) | n1, |
integer (kind=c_int), intent(in) | n2, | ||
integer (kind=c_int), intent(in) | n3 ) |
Definition at line 25 of file prepdata.F90.
integer function findid | ( | character (len=2), intent(in) | nameat | ) |
Definition at line 358 of file prepdata.F90.
integer (kind=c_int) function prep_data |
Definition at line 212 of file prepdata.F90.
subroutine prep_pos | ( | integer (kind=c_int), intent(in) | pinfo, |
integer (kind=c_int), intent(in) | finfo ) |
Definition at line 439 of file prepdata.F90.
subroutine prep_spec | ( | real (kind=c_double), dimension(nsp), intent(in) | idatoms, |
integer (kind=c_int), dimension(nsp), intent(in) | nsps, | ||
integer (kind=c_int), intent(in) | open_apf ) |
Definition at line 64 of file prepdata.F90.
subroutine read_chem | ( | real (kind=c_double), dimension(nsp) | pmass, |
real (kind=c_double), dimension(nsp) | prad, | ||
real (kind=c_double), dimension(nsp) | pnscatt, | ||
real (kind=c_double), dimension(nsp) | pxscatt ) |
Definition at line 101 of file prepdata.F90.
subroutine read_data | ( | integer (kind=c_int), dimension(na), intent(in) | plot, |
integer (kind=c_int), dimension(nsp), intent(in) | pbs ) |
Definition at line 118 of file prepdata.F90.
subroutine read_pos | ( | real (kind=c_double), dimension(na*ns), intent(in) | pcx, |
real (kind=c_double), dimension(na*ns), intent(in) | pcy, | ||
real (kind=c_double), dimension(na*ns), intent(in) | pcz ) |
Definition at line 138 of file prepdata.F90.
integer function send_pos | ( | integer, intent(in) | npa, |
integer, intent(in) | nps, | ||
integer, dimension(:), intent(in) | nlot, | ||
double precision, dimension(:,:,:), intent(in) | postab ) |
Definition at line 156 of file prepdata.F90.
real (kind=c_double) function set_mass | ( | integer (kind=c_int), intent(in) | sw | ) |
Definition at line 385 of file prepdata.F90.
real (kind=c_double) function set_neutron | ( | integer (kind=c_int), intent(in) | sw | ) |
Definition at line 421 of file prepdata.F90.
real (kind=c_double) function set_radius | ( | integer (kind=c_int), intent(in) | sw, |
integer (kind=c_int), intent(in) | rd ) |
Definition at line 396 of file prepdata.F90.