Merge remote-tracking branch 'bhourahine/redundantVariables'

lib/api.f90

@@ -44,7 +44,7 @@ module dftd3_api
 
     !> C6 max flags (or unallocated if not needed)
     logical, allocatable :: maxc6list(:)
-    
+
     !> Real space cutoff in atomic units.
     real(wp) :: cutoff = sqrt(9000.0_wp)
 
@@ -101,19 +101,19 @@ subroutine dftd3_init(this, input)
       maxc6list(:) = .false.
     end if
     maxc6 = any(maxc6list)
-    
+
     allocate(this%c6ab(max_elem, max_elem, maxc, maxc, 3))
     allocate(this%mxc(max_elem))
-    call copyc6("", maxc, max_elem, this%c6ab, this%mxc, minc6, minc6list, &
+    call copyc6(maxc, max_elem, this%c6ab, this%mxc, minc6, minc6list, &
         & maxc6, maxc6list)
     this%rthr = input%cutoff**2
     this%cn_thr = input%cutoff_cn**2
     allocate(this%r0ab(max_elem, max_elem))
     call setr0ab(max_elem, autoang, this%r0ab)
 
   end subroutine dftd3_init
-    
-    
+
+
   !> Sets the parameter for the dftd3 calculator by choosing a functional.
   !!
   !! \param func  Name of the functional.
@@ -129,13 +129,13 @@ subroutine dftd3_set_functional(this, func, version, tz)
     this%version = version
     call setfuncpar(func, this%version, tz, this%s6, this%rs6, this%s18, &
         & this%rs18, this%alp)
-    
+
   end subroutine dftd3_set_functional
 
 
   !> Sets the parameter for the dftd3 calculator directly.
   !!
-  !! \param pars  Parameter to use. The 5 parameters must follow the same 
+  !! \param pars  Parameter to use. The 5 parameters must follow the same
   !!     order as when specified in the dftd3.local file for the dftd3 program.
   !!     (see the documentation of the dftd3 program for details)
   !! \param version  Version to use. Note, that depending on the version the
@@ -157,7 +157,7 @@ subroutine dftd3_set_params(this, pars, version)
     this%rs18 = pars(4)
     this%alp = pars(5)
     this%version = version
-    
+
   end subroutine dftd3_set_params
 
 
@@ -178,20 +178,18 @@ subroutine dftd3_dispersion(this, coords, izp, disp, grads)
 
     logical, allocatable :: fix(:)
     integer :: natom
-    real(wp) :: s6, s18, rs6, rs8, rs10, alp6, alp8, alp10
+    real(wp) :: s6, s18, rs6, rs8, alp6, alp8
     real(wp) :: e6, e8, e10, e12, e6abc, gdsp, gnorm
 
     natom = size(coords, dim=2)
     s6 = this%s6
     s18 = this%s18
     rs6 = this%rs6
     rs8 = this%rs18
-    rs10 = this%rs18
     alp6 = this%alp
     alp8 = alp6 + 2.0_wp
-    alp10 = alp8 + 2.0_wp
     call edisp(max_elem, maxc, natom, coords, izp, this%c6ab, this%mxc, &
-        & r2r4, this%r0ab, rcov, rs6, rs8, rs10, alp6, alp8, alp10, &
+        & r2r4, this%r0ab, rcov, rs6, rs8, alp6, alp8, &
         & this%version, this%noabc, this%rthr, this%cn_thr, e6, e8, e10, e12, &
         & e6abc)
     disp = -e6 * this%s6 - e8 * this%s18 - e6abc
@@ -204,10 +202,10 @@ subroutine dftd3_dispersion(this, coords, izp, disp, grads)
     fix(:) = .false.
     grads(:,:) = 0.0_wp
     call gdisp(max_elem, maxc, natom, coords, izp, this%c6ab, this%mxc, r2r4, &
-        & this%r0ab, rcov, s6, s18, rs6, rs8, rs10, alp6, alp8, alp10, &
+        & this%r0ab, rcov, s6, s18, rs6, rs8, alp6, alp8, &
         & this%noabc, this%rthr, this%numgrad, this%version, .false., grads, &
         & gdsp, gnorm, this%cn_thr, fix)
-    
+
   end subroutine dftd3_dispersion
 
 
@@ -231,7 +229,7 @@ subroutine dftd3_pbc_dispersion(this, coords, izp, latvecs, disp, grads, &
     real(wp), optional, intent(out) :: grads(:,:), stress(:,:)
 
     integer :: natom
-    real(wp) :: s6, s18, rs6, rs8, rs10, alp6, alp8, alp10
+    real(wp) :: s6, s18, rs6, rs8, alp6, alp8
     real(wp) :: e6, e8, e10, e12, e6abc, gnorm, disp2
     real(wp) :: rtmp3(3)
     integer :: rep_cn(3), rep_vdw(3)
@@ -247,17 +245,15 @@ subroutine dftd3_pbc_dispersion(this, coords, izp, latvecs, disp, grads, &
     s18 = this%s18
     rs6 = this%rs6
     rs8 = this%rs18
-    rs10 = this%rs18
     alp6 = this%alp
     alp8 = alp6 + 2.0_wp
-    alp10 = alp8 + 2.0_wp
 
     call set_criteria(this%rthr, latvecs, rtmp3)
     rep_vdw(:) = int(rtmp3) + 1
     call set_criteria(this%cn_thr, latvecs, rtmp3)
     rep_cn(:) = int(rtmp3) + 1
     call pbcedisp(max_elem, maxc, natom, coords, izp, this%c6ab, this%mxc, &
-        & r2r4, this%r0ab, rcov, rs6, rs8, rs10, alp6, alp8, alp10, &
+        & r2r4, this%r0ab, rcov, rs6, rs8, alp6, alp8, &
         & this%version, this%noabc, e6, e8, e10, e12, e6abc, latvecs, &
         & this%rthr, rep_vdw, this%cn_thr, rep_cn)
     disp = -e6 * this%s6 - e8 * this%s18 - e6abc
@@ -268,14 +264,14 @@ subroutine dftd3_pbc_dispersion(this, coords, izp, latvecs, disp, grads, &
 
     grads(:,:) = 0.0_wp
     call pbcgdisp(max_elem, maxc, natom, coords, izp, this%c6ab, this%mxc, &
-        & r2r4, this%r0ab, rcov, s6, s18, rs6, rs8, rs10, alp6, alp8, alp10, &
+        & r2r4, this%r0ab, rcov, s6, s18, rs6, rs8, alp6, alp8, &
         & this%noabc, this%numgrad, this%version, grads, disp2, gnorm, &
         & stress, latvecs, rep_vdw, rep_cn, this%rthr, .false., this%cn_thr)
     ! Note, the stress variable in pbcgdisp contains the *lattice derivatives*
     ! on return, so it needs to be converted to obtain the stress tensor.
     stress(:,:) = -matmul(stress, transpose(latvecs))&
         & / abs(determinant(latvecs))
-    
+
   end subroutine dftd3_pbc_dispersion
 
 
@@ -292,5 +288,5 @@ elemental function get_atomic_number(species) result(izp)
 
   end function get_atomic_number
 
-  
+
 end module dftd3_api

lib/common.f90

@@ -49,7 +49,7 @@ module dftd3_common
   real(wp), parameter :: k3 = -4.
 
 
-  real(wp), parameter :: autoang =0.52917726d0
+  real(wp), parameter :: autoang = 0.52917726d0
   real(wp), parameter :: autokcal = 627.509541d0
   real(wp), parameter :: autoev = 27.21138505
   ! J/mol nm^6 - > au
@@ -58,23 +58,23 @@ module dftd3_common
 
 contains
 
-    subroutine limit(iat,jat,iadr,jadr)
-    integer iat,jat,iadr,jadr,i
+  subroutine limit(iat,jat,iadr,jadr)
+    integer, intent(inout) :: iat,jat
+    integer, intent(out) :: iadr,jadr
+    integer :: i
     iadr=1
     jadr=1
     i=100
-10  if (iat.gt.100) then
+    do while (iat .gt. 100)
       iat=iat-100
       iadr=iadr+1
-      goto 10
-    end if
+    end do
 
     i=100
-20  if (jat.gt.100) then
+    do while (jat .gt.100)
       jat=jat-100
       jadr=jadr+1
-      goto 20
-    end if
+    end do
 
   end subroutine limit