Documentation for module mm_collocate_potential

Calculate the MM potential by collocating the primitive Gaussian functions (pgf)

source: mm_collocate_potential.F
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public Subroutines/Functions:

Main driver to collocate gaussian functions on grid without using periodic boundary conditions (NoPBC)
Main driver to integrate gaussian functions on a grid function without using periodic boundary conditions (NoPBC) Computes Forces.

SUBROUTINEcollocate_gf_rspace_nopbc(zetp, rp, scale, w, pwgrid, cube_info, eps_mm_rspace, xdat, ydat, zdat, bo2, n_rep_real, mm_cell)

Main driver to collocate gaussian functions on grid without using periodic boundary conditions (NoPBC)

Arguments:
REAL(dp),
INTENT(in)
:: zetp ...
REAL(dp),
INTENT(in)
:: rp(3) ...
REAL(dp),
INTENT(in)
:: scale ...
REAL(dp),
INTENT(in)
:: w ...
TYPE(pw_type),
POINTER
:: pwgrid ...
INTENT(in)
:: cube_info ...
REAL(dp),
INTENT(in)
:: eps_mm_rspace ...
REAL(dp),
POINTER
:: xdat(:) ...
REAL(dp),
POINTER
:: ydat(:) ...
REAL(dp),
POINTER
:: zdat(:) ...
INTEGER,
INTENT(in)
:: bo2(2,3) ...
INTEGER,
INTENT(in)
:: n_rep_real(3) ...
TYPE(cell_type),
POINTER
:: mm_cell ...

SUBROUTINEintegrate_gf_rspace_nopbc(zetp, rp, scale, w, pwgrid, cube_info, eps_mm_rspace, xdat, ydat, zdat, bo, force, n_rep_real, mm_cell)

Main driver to integrate gaussian functions on a grid function without using periodic boundary conditions (NoPBC) Computes Forces.

Arguments:
REAL(dp),
INTENT(in)
:: zetp ...
REAL(dp),
INTENT(in)
:: rp(3) ...
REAL(dp),
INTENT(in)
:: scale ...
REAL(dp),
INTENT(in)
:: w ...
TYPE(pw_type),
POINTER
:: pwgrid ...
INTENT(in)
:: cube_info ...
REAL(dp),
INTENT(in)
:: eps_mm_rspace ...
REAL(dp)
:: xdat(2,bo(1,1):bo(2,1)) ...
REAL(dp)
:: ydat(2,bo(1,2):bo(2,2)) ...
REAL(dp)
:: zdat(2,bo(1,3):bo(2,3)) ...
INTEGER,
INTENT(in)
:: bo(2,3) ...
REAL(dp),
INTENT(out)
:: force(3) ...
INTEGER,
INTENT(in)
:: n_rep_real(3) ...
TYPE(cell_type),
POINTER
:: mm_cell ...