Checking/tidying BECK_GRID

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

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")

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)