| 1 |
gezelter |
1948 |
!! Interfaces for C programs to module.... |
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| 3 |
chrisfen |
2307 |
subroutine initFortranFF(correctionMethod, dampingAlpha, thisStat) |
| 4 |
gezelter |
1948 |
use doForces, ONLY: init_FF |
| 5 |
chrisfen |
2295 |
use definitions, ONLY : dp |
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| 7 |
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integer, intent(in) :: correctionMethod |
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real(kind=dp), intent(in) :: dampingAlpha |
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gezelter |
2280 |
integer, intent(out) :: thisStat |
| 10 |
chrisfen |
2295 |
logical :: use_RF |
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integer :: correction |
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real(kind=dp) :: alpha |
| 13 |
gezelter |
2280 |
|
| 14 |
chrisfen |
2295 |
correction = correctionMethod |
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alpha = dampingAlpha |
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| 17 |
chrisfen |
2307 |
call init_FF(correction, alpha, thisStat) |
| 18 |
gezelter |
2204 |
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| 19 |
gezelter |
1948 |
end subroutine initFortranFF |
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| 21 |
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subroutine doForceloop(q, q_group, A, eFrame, f, t, tau, pot, & |
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do_pot_c, do_stress_c, error) |
| 23 |
gezelter |
2204 |
|
| 24 |
gezelter |
1948 |
use definitions, ONLY: dp |
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use simulation |
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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 |
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real( kind = dp ), dimension(3,nLocal) :: t |
| 39 |
gezelter |
2204 |
|
| 40 |
gezelter |
1948 |
!! Stress Tensor |
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real( kind = dp), dimension(9) :: tau |
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real ( kind = dp ) :: pot |
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logical ( kind = 2) :: do_pot_c, do_stress_c |
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integer :: error |
| 45 |
gezelter |
2204 |
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| 46 |
gezelter |
1948 |
call do_force_loop(q, q_group, A, eFrame, f, t, tau, pot, & |
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do_pot_c, do_stress_c, error) |
| 48 |
gezelter |
2204 |
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| 49 |
gezelter |
1948 |
end subroutine doForceloop |
| 50 |
gezelter |
2285 |
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