| 1 |
gezelter |
1948 |
!! Interfaces for C programs to module.... |
| 2 |
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| 3 |
chrisfen |
2279 |
subroutine initFortranFF(use_RF_c, use_UW_c, use_DW_c, thisStat) |
| 4 |
gezelter |
1948 |
use doForces, ONLY: init_FF |
| 5 |
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logical, intent(in) :: use_RF_c |
| 6 |
chrisfen |
2279 |
logical, intent(in) :: use_UW_c |
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logical, intent(in) :: use_DW_c |
| 8 |
gezelter |
2204 |
|
| 9 |
gezelter |
1948 |
integer, intent(out) :: thisStat |
| 10 |
chrisfen |
2279 |
call init_FF(use_RF_c, use_UW_c, use_DW_c, thisStat) |
| 11 |
gezelter |
2204 |
|
| 12 |
gezelter |
1948 |
end subroutine initFortranFF |
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| 14 |
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subroutine doForceloop(q, q_group, A, eFrame, f, t, tau, pot, & |
| 15 |
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do_pot_c, do_stress_c, error) |
| 16 |
gezelter |
2204 |
|
| 17 |
gezelter |
1948 |
use definitions, ONLY: dp |
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use simulation |
| 19 |
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use doForces, ONLY: do_force_loop |
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!! Position array provided by C, dimensioned by getNlocal |
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real ( kind = dp ), dimension(3, nLocal) :: q |
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!! molecular center-of-mass position array |
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real ( kind = dp ), dimension(3, nGroups) :: q_group |
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!! Rotation Matrix for each long range particle in simulation. |
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real( kind = dp), dimension(9, nLocal) :: A |
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!! Unit vectors for dipoles (lab frame) |
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real( kind = dp ), dimension(9,nLocal) :: eFrame |
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!! Force array provided by C, dimensioned by getNlocal |
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real ( kind = dp ), dimension(3,nLocal) :: f |
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!! Torsion array provided by C, dimensioned by getNlocal |
| 31 |
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real( kind = dp ), dimension(3,nLocal) :: t |
| 32 |
gezelter |
2204 |
|
| 33 |
gezelter |
1948 |
!! Stress Tensor |
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real( kind = dp), dimension(9) :: tau |
| 35 |
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real ( kind = dp ) :: pot |
| 36 |
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logical ( kind = 2) :: do_pot_c, do_stress_c |
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integer :: error |
| 38 |
gezelter |
2204 |
|
| 39 |
gezelter |
1948 |
call do_force_loop(q, q_group, A, eFrame, f, t, tau, pot, & |
| 40 |
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do_pot_c, do_stress_c, error) |
| 41 |
gezelter |
2204 |
|
| 42 |
gezelter |
1948 |
end subroutine doForceloop |
