Use kind= notation also for reals in pedra

Author: Roberto Di Remigio

src/metal/metal_sphere.F90

@@ -21,29 +21,40 @@
 !       PCMSolver API, see: <http://pcmsolver.github.io/pcmsolver-doc>
 !pcmsolver_copyright_end
 
-    module metal_sphere
+module metal_sphere
 
-    use, intrinsic :: iso_c_binding
+use, intrinsic :: iso_c_binding
 
-    implicit none
+implicit none
 
-    public greens_function 
-    
-    private
+public greens_function 
+
+private
+! integer(kind=regint_k) types
+! 32-bit integer(kind=regint_k)s
+integer, parameter :: regint_k   = selected_int_kind(8)
+! 64-bit integer(kind=regint_k)s
+integer, parameter :: largeint_k = selected_int_kind(18)
+
+! Real types
+! Single-precision real
+integer, parameter :: sp = kind(1.0)
+! Double-precision real
+integer, parameter :: dp = selected_real_kind(2*precision(1.0_sp))
 
-    contains
+contains
 
     subroutine greens_function(epssol, epsre, epsim, radius,   &
          ps, p1, p2, greenre, greenim) bind(c, name='greens_function')
 
-! Passed variables      
+    ! Passed variables      
     real(c_double), intent(in)  :: epssol, epsre, epsim, radius
     real(c_double), intent(in)  :: p1(*), p2(*), ps(*)
     real(c_double), intent(out) :: greenre, greenim
-! Local variables      
-    complex(kind=8) :: green, eps2, ui
+    ! Local variables      
+    complex(kind=dp) :: green, eps2, ui
 
-    ui = (0.0, 1.0)                                               
+    ui = (0.0_dp, 1.0_dp)                                               
     eps2 = epsre + epsim * ui                                     
     green = gsfera(epssol, eps2, ps(1), ps(2), ps(3), radius,  &  
                   p1(1), p1(2), p1(3),                         &  
@@ -53,25 +64,25 @@ subroutine greens_function(epssol, epsre, epsim, radius,   &
 
     end subroutine greens_function                                
 
-    complex(kind=8) function gsfera(eps, eps2, xs, ys, zs, rs,     &
+    complex(kind=dp) function gsfera(eps, eps2, xs, ys, zs, rs,     &
                                 xi, yi, zi, xj, yj, zj)
-! Passed variables 
-    real(8), intent(in)     :: eps
-    complex(kind=8), intent(in) :: eps2
-    real(8), intent(in)     :: xs, ys, zs, rs ! Sphere center and radius 
-    real(8), intent(in)     :: xi, yi, zi     ! Source point
-    real(8), intent(in)     :: xj, yj, zj     ! Probe point
-! Local variables          
-    complex(kind=8) :: coefl
-    real(8)     :: di, dj
-    real(8)     :: dim, xim, yim, zim, qim    ! Image quantities
-    real(8)     :: gc, cost, aa, arg, argl, gsfera2
-    integer     :: maxl, l, m
+    ! Passed variables 
+    real(kind=dp), intent(in)     :: eps
+    complex(kind=dp), intent(in)  :: eps2
+    real(kind=dp), intent(in)     :: xs, ys, zs, rs ! Sphere center and radius 
+    real(kind=dp), intent(in)     :: xi, yi, zi     ! Source point
+    real(kind=dp), intent(in)     :: xj, yj, zj     ! Probe point
+    ! Local variables          
+    complex(kind=dp)  :: coefl
+    real(kind=dp)     :: di, dj
+    real(kind=dp)     :: dim, xim, yim, zim, qim    ! Image quantities
+    real(kind=dp)     :: gc, cost, aa, arg, argl, gsfera2
+    integer(kind=regint_k)     :: maxl, l, m
 
-!lf print *, eps,eps2
-!lf print *, 'Sphere', xs,ys,zs,rs
-!lf print *, 'Source', xi,yi,zi
-!lf print *, 'Probe ', xj,yj,zj
+    !lf print *, eps,eps2
+    !lf print *, 'Sphere', xs,ys,zs,rs
+    !lf print *, 'Source', xi,yi,zi
+    !lf print *, 'Probe ', xj,yj,zj
     di = sqrt((xi - xs)**2 + (yi - ys)**2 + (zi - zs)**2)
     dj = sqrt((xj - xs)**2 + (yj - ys)**2 + (zj - zs)**2)
     dim = rs**2 / di
@@ -86,41 +97,41 @@ complex(kind=8) function gsfera(eps, eps2, xs, ys, zs, rs,     &
     aa = (rs * rs / (di * dj))**4.
     maxl = int(800. / (abs(eps2 + eps))**0.4 * aa)
     maxl = max(maxl, 10)
-!lf write (6,*) "maxl",maxl
+    !lf write (6,*) "maxl",maxl
     arg = rs * rs / (di * dj)
     argl = rs / (di * dj)
-    gsfera2 = 0.0d0
+    gsfera2 = 0.0_dp
     m = 0
     do l = 1, maxl
       argl = argl * arg
-      coefl = (eps2 - eps) * float(l) / ((eps2 + eps) * float(l) + 1.0d0)
+      coefl = (eps2 - eps) * float(l) / ((eps2 + eps) * float(l) + 1.0_dp)
       coefl = coefl - (eps2 - eps) / (eps2 + eps)
       gsfera = gsfera + coefl * argl * legendre_polynomial(l, m, cost)
     enddo
     gsfera = gsfera + gc * (eps2- eps) / (eps2 + eps)
-!lf: WARNING: sign change and divided by epsilon of solvent!!!!!!
+    !lf: WARNING: sign change and divided by epsilon of solvent!!!!!!
     gsfera = -gsfera / eps
-! DEBUGGING STUFF      
-!   arg = rs * rs / (di * dj)
-!   argl = rs / (di * dj)
-!   gsfera = 0.0d0
-!   m = 0
-!   do l = 1, 5000
-!     argl = argl * arg
-!     coefl = (eps2 - eps) * float(l) / ((eps2 + eps) * float(l) + 1.0d0)
-!     gsfera = gsfera + coefl * argl * legendre_polynomial(l, m, cost)
-!   enddo 
-!lf write (6, *) "gsfera2", gsfera
+    ! DEBUGGING STUFF      
+    !   arg = rs * rs / (di * dj)
+    !   argl = rs / (di * dj)
+    !   gsfera = 0.0d0
+    !   m = 0
+    !   do l = 1, 5000
+    !     argl = argl * arg
+    !     coefl = (eps2 - eps) * float(l) / ((eps2 + eps) * float(l) + 1.0d0)
+    !     gsfera = gsfera + coefl * argl * legendre_polynomial(l, m, cost)
+    !   enddo 
+    !lf write (6, *) "gsfera2", gsfera
     end function gsfera
 
-    real(8) function legendre_polynomial(l, m, x)
-! Computes the associated Legendre polynomial P_l^m(x)
-! Passed variables      
-    integer, intent(in) :: l, m
-    real(8), intent(in) :: x
-! Local variables      
-    integer :: i, ll
-    real(8) :: fact, pll, pmm, pmmp1, somx2
+    real(kind=dp) function legendre_polynomial(l, m, x)
+    ! Computes the associated Legendre polynomial P_l^m(x)
+    ! Passed variables      
+    integer(kind=regint_k), intent(in) :: l, m
+    real(kind=dp), intent(in) :: x
+    ! Local variables      
+    integer(kind=regint_k) :: i, ll
+    real(kind=dp) :: fact, pll, pmm, pmmp1, somx2
 
     pmm = 1.0d0
     if (m .gt. 0) then
@@ -149,4 +160,4 @@ real(8) function legendre_polynomial(l, m, x)
 
     end function legendre_polynomial
 
-    end module metal_sphere 
+end module metal_sphere