Namespaces |
| namespace | gauss_colloc |
| | Routines to efficently collocate and integrate gaussians on a grid These use most of Joost's tricks and a couple more... result is *speed* and genericity.
|
Defines |
| #define | IF_CHECK(x, y) y |
| #define | FM_FLAT_GRID |
| #define | FMG_INTEGRATE |
| #define | FMG_INTEGRATE_FULL |
| #define | FM_FLAT_GRID |
| #define | FMG_INTEGRATE_FULL |
Functions |
| REAL(dp), public | gauss_colloc::calc_max_r2 (poly, poly_shift, alpha, epsilon, error, scale) |
| | finds square radius of a gaussian time a polynomial with a gaussian in poly_shift (wrt. the reference system of the polynomial)
|
| REAL(dp), public | gauss_colloc::calcRadius2 (poly, alpha, epsilon) |
| | calculates the radius of polynomial times a gaussian in 0,0,0
|
| REAL(dp), public | gauss_colloc::sphRad2 (coeff, l, alpha, epsilon) |
| | finds the largest real solution for r^2 of the equation coeff*r^l*exp(-alpha*r^2)
|
| INTEGER, dimension(2, 0:2), public | gauss_colloc::calcBox (h, h_inv, posi, max_r2, periodic, gdim, error, guarantee_nearest) |
| | finds a box on the grid that contains a sphere of the given radius. If guarantee_nearest is true at least the nearest points on the grid are included by enlarging the radius
|
| subroutine, public | gauss_colloc::collocGauss (h, h_inv, grid, poly, alphai, posi, max_r2, periodic, gdim, local_bounds, local_shift, poly_shift, scale, lgrid, error) |
| | collocate a periodically repeated gaussian on a non orthormbic grid
|
| subroutine, public | gauss_colloc::collocGaussFlat (h, h_inv, grid, ngpts, ldim, poly, alphai, posi, max_r2, periodic, gdim, local_bounds, local_shift, poly_shift, scale, error) |
| | collocate a periodically repeated gaussian on a non orthormbic grid
|
| subroutine, public | gauss_colloc::integrateGauss (h, h_inv, grid, poly, alphai, posi, max_r2, periodic, npoly, res, gdim, local_bounds, local_shift, poly_shift, scale, error) |
| | integrates a gaussian times a polynomial.
|
| subroutine, public | gauss_colloc::integrateGaussFull (h, h_inv, grid, poly, alphai, posi, max_r2, periodic, gdim, local_bounds, local_shift, poly_shift, scale, error) |
| | integrates a gaussian times any polynomial up to a give order.
|
| subroutine, public | gauss_colloc::integrateGaussFullFlat (h, h_inv, grid, ngpts, ldim, poly, alphai, posi, max_r2, periodic, gdim, local_bounds, local_shift, poly_shift, scale, error) |
| | integrates a gaussian times any polynomial up to a give order.
|
| subroutine, public | gauss_colloc::collocGauss_safe (h, h_inv, grid, poly, alphai, posi, max_r2, periodic, gdim, local_bounds, local_shift, error) |
| | collocate a periodically repeated gaussian on a non orthormbic grid (reference function)
|
Variables |
CHARACTER(len=*), parameter,
private | gauss_colloc::moduleN = 'gauss_colloc' |
| REAL(dp), parameter | gauss_colloc::small = TINY(1.0_dp) |
| INTEGER(KIND=int_8), parameter | gauss_colloc::unused_import_of_int_8 = 1 |
Include dependency graph for gauss_colloc.f90:
