modulegrid.F90 File Reference

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Modules
module	modulegrid
	This module contains routines that return position and momentum space related arrays.
Functions/Subroutines
subroutine	modulegrid::get_positionGrid (pos_i, pos_f, gdim, grid)
	This routine returns position grid in ascending order.
subroutine	modulegrid::get_momentumGrid (xl, xu, gdim, momentumGrid)
	This routine returns momentum grid in ascending order, i.e. in the order pmin,...,pmax.
subroutine	modulegrid::get_FFTmomentumGrid (pos_i, pos_f, gdim, FFTmomentumGrid)
	This routine returns momentum grid in fft order, i.e. in the order 0,dp,2dp,...,pmax,pmin,...,-dp.
subroutine	modulegrid::get_p2over2m (NDX, NDY, NDZ, xi, xf, yi, yf, zi, zf, Dims, p2over2m)
	This routine computes a vector for all gridpoints containing the values of p^2/2m in FFT order This is useful for the computation of the kinetic energy.
subroutine	modulegrid::get_ijk_from_m (m, NDX, NDY, i, j, k)
	This routine computes the indices i,j,k of the grid point r=(x_i,y_j,z_k) from the one dimenional array index m = i + NDX*(j-1) + (NDX*NDY)(k-1) that runs over all grid points. This is the order in which all grid points in 1D, 2D and 3D are stored. i,j,k all start at 1.
subroutine	modulegrid::check_grid (Dims, NDX, NDY, NDZ)
	This routine checks for consistency of the grid with dimensions.
subroutine	modulegrid::get_defaultOrbitals (NDX, NDY, NDZ, Dims, gridx, gridy, gridz, MOrb, Psi)
	This routine computes (unnormalized) gaussians as initial orbitals. It is useful in relaxation runs. The sigma of the gaussians is one.