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

Functions/Subroutines
subroutine	integrate_gf_npbc (grid, xdat, ydat, zdat, bo, zlb, zub, ylb, yub, xlb, xub, force)
	... More...

subroutine, public	collocate_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) More...

subroutine, public	integrate_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. More...

Detailed Description

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

Function/Subroutine Documentation

subroutine mm_collocate_potential::integrate_gf_npbc	(	real(dp), dimension(bo(1, 1):bo(2, 1), bo(1, 2):bo(2, 2), bo(1, 3):bo(2, 3)), intent(inout)	grid,
		real(dp), dimension(2, bo(1, 1):bo(2, 1)), intent(in)	xdat,
		real(dp), dimension(2, bo(1, 2):bo(2, 2)), intent(in)	ydat,
		real(dp), dimension(2, bo(1, 3):bo(2, 3)), intent(in)	zdat,
		integer, dimension(2, 3), intent(in)	bo,
		integer, intent(in)	zlb,
		integer, intent(in)	zub,
		integer, intent(in)	ylb,
		integer, intent(in)	yub,
		integer, intent(in)	xlb,
		integer, intent(in)	xub,
		real(dp), dimension(3), intent(inout)	force
	)

...

Parameters

Definition at line 90 of file mm_collocate_potential.F.

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subroutine, public mm_collocate_potential::collocate_gf_rspace_nopbc	(	real(kind=dp), intent(in)	zetp,
		real(kind=dp), dimension(3), intent(in)	rp,
		real(kind=dp), intent(in)	scale,
		real(kind=dp), intent(in)	W,
		type(pw_r3d_rs_type), intent(in)	pwgrid,
		type(cube_info_type), intent(in)	cube_info,
		real(kind=dp), intent(in)	eps_mm_rspace,
		real(kind=dp), dimension(:), pointer	xdat,
		real(kind=dp), dimension(:), pointer	ydat,
		real(kind=dp), dimension(:), pointer	zdat,
		integer, dimension(2, 3), intent(in)	bo2,
		integer, dimension(3), intent(in)	n_rep_real,
		type(cell_type), pointer	mm_cell
	)

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

Parameters

Definition at line 171 of file mm_collocate_potential.F.

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subroutine, public mm_collocate_potential::integrate_gf_rspace_nopbc	(	real(kind=dp), intent(in)	zetp,
		real(kind=dp), dimension(3), intent(in)	rp,
		real(kind=dp), intent(in)	scale,
		real(kind=dp), intent(in)	W,
		type(pw_r3d_rs_type), intent(in)	pwgrid,
		type(cube_info_type), intent(in)	cube_info,
		real(kind=dp), intent(in)	eps_mm_rspace,
		real(kind=dp), dimension(2, bo(1, 1):bo(2, 1))	xdat,
		real(kind=dp), dimension(2, bo(1, 2):bo(2, 2))	ydat,
		real(kind=dp), dimension(2, bo(1, 3):bo(2, 3))	zdat,
		integer, dimension(2, 3), intent(in)	bo,
		real(kind=dp), dimension(3), intent(out)	force,
		integer, dimension(3), intent(in)	n_rep_real,
		type(cell_type), pointer	mm_cell
	)

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

Parameters

Definition at line 294 of file mm_collocate_potential.F.

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