diff --git a/foofiles/becke_grid.foo b/foofiles/becke_grid.foo index c6bf755f..3cfd932b 100644 --- a/foofiles/becke_grid.foo +++ b/foofiles/becke_grid.foo @@ -892,9 +892,9 @@ contains end set_grid_data ::: leaky, PURE - ! Set all the radial and angular grid data required to construct the product - ! grids for any atom in the periodic table. Then define the unique atomic - ! grids for the current set of atoms. + ! Set all the radial and angular grid data required to construct + ! the product grids for any atom in the periodic table. Then define + ! the unique atomic grids for the current set of atoms. self :: INOUT if (.atom.deallocated) return @@ -943,9 +943,10 @@ contains ! The following are private helper routines set_radial_grids ::: private, leaky, PURE - ! Set all possible .radial_grid's that could be needed. Since a different - ! number of radial points is used for atoms in different rows of the periodic - ! table, this required a loop over the rows of the periodic table. + ! Set all possible .radial_grid's that could be needed. Since a + ! different number of radial points is used for atoms in different + ! rows of the periodic table, this required a loop over the rows of + ! the periodic table. self :: INOUT ENSURE(.kind/=" ","no grid kind set") @@ -961,12 +962,12 @@ contains end set_radial_grid(radial,p) ::: private, leaky, PURE - ! Set the "radial" grid data for an atom on period "p" of the periodic table. - ! The standard radial grid points are modified using the mappings - ! recommended by the authors. The jacoboian of the transformation is included - ! back into the weight. The zeta scale factor is *not* included at this stage, - ! only at the final stage when the full grid is generated for the entire atom - ! list. + ! Set the "radial" grid data for an atom on period "p" of the + ! periodic table. The standard radial grid points are modified + ! using the mappings recommended by the authors. The jacoboian of + ! the transformation is included back into the weight. The zeta + ! scale factor is *not* included at this stage, only at the final + ! stage when the full grid is generated for the entire atom list. self :: INOUT radial :: QUADRATURE, INOUT p :: INT, IN @@ -980,7 +981,7 @@ contains select case (.kind) case ("becke "); BECKE_GRID::set_B_radial_grid(radial,nr) case ("treutler_ahlrichs"); BECKE_GRID::set_TA_radial_grid(radial,nr) - case ("mura_knowles "); BECKE_GRID::set_MK_radial_grid(radial,nr) + case ("mura_knowles "); BECKE_GRID::set_MK_radial_grid(radial,nr) ! default ! case default; UNKNOWN(.kind) end @@ -1077,11 +1078,12 @@ contains end set_MK_radial_grid(radial_grid,nr) ::: selfless, private, leaky, PURE - ! Set the Mura-Knowles "radial_grid" to have "nr" points. The standard grid - ! points are modified using the recommended mappings. The jacoboian of the - ! mapping is included back into the weight. The zeta scale factor is *not* - ! included at this stage, only at the final stage when the full grid is - ! generated for the entire atom list. + ! Set the Mura-Knowles "radial_grid" to have "nr" points. The + ! standard grid points are modified using the recommended mappings. + ! The jacoboian of the mapping is included back into the weight. + ! The zeta scale factor is *not* included at this stage, only at + ! the final stage when the full grid is generated for the entire + ! atom list. self :: INOUT radial_grid :: QUADRATURE, INOUT nr :: INT, IN diff --git a/foofiles/quadrature.foo b/foofiles/quadrature.foo index 1c9efb77..865bebdb 100644 --- a/foofiles/quadrature.foo +++ b/foofiles/quadrature.foo @@ -691,9 +691,9 @@ contains end set_extended_trapezoid ::: private, PURE - ! Set extended trapezoid points and weights - ! The error is (-n h^3 f''(z)/12) where n in the number of points minus one, - ! h is the point spacing, and z is a number in the integration interval, + ! Set extended trapezoid points and weights. The error is (-n h^3 + ! f''(z)/12) where n in the number of points minus one, h is the + ! point spacing, and z is a number in the integration interval, ! which is here [0,1]. self :: INOUT @@ -722,11 +722,11 @@ contains end set_open_extended_trapezoid ::: private, PURE - ! Set open extended trapezoid points and weights. Use this if you know - ! that the function to be quadrated is zero on the endpoints. - ! The error is (-n h^3 f''(z)/12) where n in the number of points minus one, - ! h is the point spacing, and z is a number in the integration interval, - ! which is here [0,1]. + ! Set open extended trapezoid points and weights. Use this if you + ! know that the function to be quadrated is zero on the endpoints. + ! The error is (-n h^3 f''(z)/12) where n in the number of points + ! minus one, h is the point spacing, and z is a number in the + ! integration interval, which is here [0,1]. self :: INOUT ENSURE(.n_points>2,"must have greater than 2 points") diff --git a/foofiles/types.foo b/foofiles/types.foo index 436bbade..0d3efb26 100644 --- a/foofiles/types.foo +++ b/foofiles/types.foo @@ -1188,8 +1188,8 @@ module TYPES ! The accuracy required for adapative quadratures n_points :: INT, readonly DEFAULT(0) - ! No. of quadrature points. For adaptive quadrature it is set to thye number - ! of function eveluations. + ! No. of quadrature points. For adaptive quadrature it is set to + ! the number of function eveluations. lower_limit :: REAL, readonly DEFAULT(-ONE) ! Lower integration limit (if appropriate)