Searched defs:forcesToPipe (Results 1 – 1 of 1) sorted by relevance
| /dports/science/siesta/siesta-4.1.5/Src/ |
| H A D | iopipes.F90 | 138 subroutine forcesToPipe( na, energy, forces, stress ) subroutine
141 integer, intent(in) :: na ! Number of atoms
142 real(dp), intent(in) :: energy ! Total energy (Ry)
143 real(dp), intent(in) :: forces(3,na) ! Atomic forces (Ry/bohr)
144 real(dp), intent(in) :: stress(3,3) ! Stress tensor (Ry/bohr^3)
146 logical, save :: firstTime = .true.
147 integer :: i, ia
148 character(len=80) :: fname, funit, sunit
149 real(dp) :: e, f(3,na), s(3,3)
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