Merge branch 'main' into fix/986

grimme-lab · Mar 6, 2025 · c735014 · c735014
2 parents dca7ad8 + 04e5303
commit c735014
Show file tree

Hide file tree

Showing 5 changed files with 27 additions and 26 deletions.
diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
@@ -53,6 +53,8 @@ elseif(CMAKE_Fortran_COMPILER_ID MATCHES "Intel")
   set(bounds "-check all -fpe0")
 elseif(CMAKE_Fortran_COMPILER_ID MATCHES "PGI")
   set(dialects "-Mbackslash -Mallocatable=03 -r8 -traceback")
+elseif(CMAKE_Fortran_COMPILER_ID MATCHES "LLVMFlang")
+  set(dialects "-fdefault-real-8 -fdefault-double-8")
 endif()
 
 # Customize compiler flags

diff --git a/src/gfnff/gfnff_eg.f90 b/src/gfnff/gfnff_eg.f90
@@ -3274,8 +3274,7 @@ subroutine batmgfnff_eg(n,iat,jat,kat,iTrj,iTrk,at,xyz,q,sqrab,srab,energy,g,ds,
    real*8 r2ij,r2jk,r2ik,c9,mijk,imjk,ijmk,rijk3,ang,angr9,rav3
    real*8 rij(3),rik(3),rjk(3),ri(3),rj(3),rk(3),drij,drik,drjk,dang,ff,fi,fj,fk,fqq
    parameter (fqq=3.0d0)
-   integer :: linij,linik,linjk,lina,i,j,iTrDum,dm1,dm2
-   lina(i,j)=min(i,j)+max(i,j)*(max(i,j)-1)/2
+   integer :: linij,linik,linjk,i,j,iTrDum,dm1,dm2
 
    fi=(1.d0-fqq*q(iat))
    fi=min(max(fi,-4.0d0),4.0d0)

diff --git a/src/main/json.F90 b/src/main/json.F90
@@ -373,7 +373,7 @@ subroutine write_json_gfnff_lists(n, etot, gnorm, topo, neigh, nlist, printTopo)
                write (iunit, '(3x,"[",*(i7,:,","))', advance='no') neigh%nb(:, j, 1) ! open nb entry
                write (iunit, '("],")') ! close nb entry
             end do
-            write (iunit, '(3x,"[",*(i7,:,","),"]",/)', advance='no') neigh%nb(:, n, 1)
+            write (iunit, '(3x,"[",*(i7,:,","))', advance='no') neigh%nb(:, n, 1)
             write (iunit, '("]")')
          else ! periodic boundary conditions
             do i = 1, neigh%numctr - 1 ! iterate over all cells
@@ -382,7 +382,7 @@ subroutine write_json_gfnff_lists(n, etot, gnorm, topo, neigh, nlist, printTopo)
                   write (iunit, '(3x,"[",*(i7,:,","))', advance='no') neigh%nb(:, j, i)
                   write (iunit, '("],")')
                end do
-               write (iunit, '(3x,"[",*(i7,:,","),"]",/)', advance='no') neigh%nb(:, n, i)
+               write (iunit, '(3x,"[",*(i7,:,","))', advance='no') neigh%nb(:, n, i)
                write (iunit, '("]")')
                write (iunit, '(3x,"],")') ! close cell
             end do
@@ -391,7 +391,7 @@ subroutine write_json_gfnff_lists(n, etot, gnorm, topo, neigh, nlist, printTopo)
                write (iunit, '(3x,"[",*(i7,:,","))', advance='no') neigh%nb(:, j, neigh%numctr)
                write (iunit, '("],")')
             end do
-            write (iunit, '(3x,"[",*(i7,:,","),"]",/)', advance='no') neigh%nb(:, n, neigh%numctr)
+            write (iunit, '(3x,"[",*(i7,:,","))', advance='no') neigh%nb(:, n, neigh%numctr)
             write (iunit, '("]")')
             write (iunit, '(3x,"]")') ! close last cell
          end if
@@ -405,7 +405,7 @@ subroutine write_json_gfnff_lists(n, etot, gnorm, topo, neigh, nlist, printTopo)
                write (iunit, '(3x,"[",*(i7,:,","))', advance='no') neigh%bpair(:, i, 1) ! open entry
                write (iunit, '("],")') ! close entry
             end do
-            write (iunit, '(3x,"[",*(i7,:,","),"]",/)', advance='no') neigh%bpair(:, n, 1)
+            write (iunit, '(3x,"[",*(i7,:,","))', advance='no') neigh%bpair(:, n, 1)
             write (iunit, '("]")')
          else ! periodic boundary conditions
             do i = 1, neigh%numctr - 1 ! iterate over all cells
@@ -414,7 +414,7 @@ subroutine write_json_gfnff_lists(n, etot, gnorm, topo, neigh, nlist, printTopo)
                   write (iunit, '(3x,"[",*(i7,:,","))', advance='no') neigh%bpair(:, j, i)
                   write (iunit, '("],")')
                end do
-               write (iunit, '(3x,"[",*(i7,:,","),"]",/)', advance='no') neigh%bpair(:, n, i)
+               write (iunit, '(3x,"[",*(i7,:,","))', advance='no') neigh%bpair(:, n, i)
                write (iunit, '("]")')
                write (iunit, '(3x,"],")') ! close cell
             end do
@@ -423,7 +423,7 @@ subroutine write_json_gfnff_lists(n, etot, gnorm, topo, neigh, nlist, printTopo)
                write (iunit, '(3x,"[",*(i7,:,","))', advance='no') neigh%bpair(:, j, neigh%numctr)
                write (iunit, '("],")')
             end do
-            write (iunit, '(3x,"[",*(i7,:,","),"]",/)', advance='no') neigh%bpair(:, n, neigh%numctr)
+            write (iunit, '(3x,"[",*(i7,:,","))', advance='no') neigh%bpair(:, n, neigh%numctr)
             write (iunit, '("]")')
             write (iunit, '(3x,"]")') ! close last cell
          end if
@@ -435,7 +435,7 @@ subroutine write_json_gfnff_lists(n, etot, gnorm, topo, neigh, nlist, printTopo)
             write (iunit, '(3x,"[",*(i8,:,","))', advance='no') topo%alist(:, j)
             write (iunit, '("],")')
          end do
-         write (iunit, '(3x,"[",*(i8,:,","),"]",/)', advance='no') topo%alist(:, topo%nangl)
+         write (iunit, '(3x,"[",*(i8,:,","))', advance='no') topo%alist(:, topo%nangl)
          write (iunit, '("]")')
          write (iunit, '(3x,"],")')
       end if
@@ -445,7 +445,7 @@ subroutine write_json_gfnff_lists(n, etot, gnorm, topo, neigh, nlist, printTopo)
             write (iunit, '(3x,"[",*(i8,:,","))', advance='no') neigh%blist(:, j)
             write (iunit, '("],")')
          end do
-         write (iunit, '(3x,"[",*(i8,:,","),"]",/)', advance='no') neigh%blist(:, neigh%nbond)
+         write (iunit, '(3x,"[",*(i8,:,","))', advance='no') neigh%blist(:, neigh%nbond)
          write (iunit, '("]")')
          write (iunit, '(3x,"],")')
       end if
@@ -455,7 +455,7 @@ subroutine write_json_gfnff_lists(n, etot, gnorm, topo, neigh, nlist, printTopo)
             write (iunit, '(3x,"[",*(i8,:,","))', advance='no') topo%tlist(:, j)
             write (iunit, '("],")')
          end do
-         write (iunit, '(3x,"[",*(i8,:,","),"]",/)', advance='no') topo%tlist(:, topo%ntors)
+         write (iunit, '(3x,"[",*(i8,:,","))', advance='no') topo%tlist(:, topo%ntors)
          write (iunit, '("]")')
          write (iunit, '(3x,"],")')
       end if
@@ -465,7 +465,7 @@ subroutine write_json_gfnff_lists(n, etot, gnorm, topo, neigh, nlist, printTopo)
             write (iunit, '(3x,"[",*(f25.15,:,","))', advance='no') topo%vtors(:, j)
             write (iunit, '("],")')
          end do
-         write (iunit, '(3x,"[",*(f25.15,:,","),"]",/)', advance='no') topo%vtors(:, topo%ntors)
+         write (iunit, '(3x,"[",*(f25.15,:,","))', advance='no') topo%vtors(:, topo%ntors)
          write (iunit, '("]")')
          write (iunit, '(3x,"],")')
       end if
@@ -475,7 +475,7 @@ subroutine write_json_gfnff_lists(n, etot, gnorm, topo, neigh, nlist, printTopo)
             write (iunit, '(3x,"[",*(f25.15,:,","))', advance='no') topo%vbond(:, j)
             write (iunit, '("],")')
          end do
-         write (iunit, '(3x,"[",*(f25.15,:,","),"]",/)', advance='no') topo%vbond(:, neigh%nbond)
+         write (iunit, '(3x,"[",*(f25.15,:,","))', advance='no') topo%vbond(:, neigh%nbond)
          write (iunit, '("]")')
          write (iunit, '(3x,"],")')
       end if
@@ -485,7 +485,7 @@ subroutine write_json_gfnff_lists(n, etot, gnorm, topo, neigh, nlist, printTopo)
             write (iunit, '(3x,"[",*(f25.15,:,","))', advance='no') topo%vangl(:, j)
             write (iunit, '("],")')
          end do
-         write (iunit, '(3x,"[",*(f25.15,:,","),"]",/)', advance='no') topo%vangl(:, topo%nangl)
+         write (iunit, '(3x,"[",*(f25.15,:,","))', advance='no') topo%vangl(:, topo%nangl)
          write (iunit, '("]")')
          write (iunit, '(3x,"],")')
       end if
@@ -496,7 +496,7 @@ subroutine write_json_gfnff_lists(n, etot, gnorm, topo, neigh, nlist, printTopo)
                write (iunit, '(3x,"[",*(i7,:,","))', advance='no') nlist%hblist1(:, j)
                write (iunit, '("],")')
             end do
-            write (iunit, '(3x,"[",*(i7,:,","),"]",/)', advance='no') nlist%hblist1(:, nlist%nhb1)
+            write (iunit, '(3x,"[",*(i7,:,","))', advance='no') nlist%hblist1(:, nlist%nhb1)
             write (iunit, '("]")')
             write (iunit, '(3x,"],")')
          else
@@ -511,7 +511,7 @@ subroutine write_json_gfnff_lists(n, etot, gnorm, topo, neigh, nlist, printTopo)
                write (iunit, '(3x,"[",*(i7,:,","))', advance='no') nlist%hblist2(:, j)
                write (iunit, '("],")')
             end do
-            write (iunit, '(3x,"[",*(i7,:,","),"]",/)', advance='no') nlist%hblist2(:, nlist%nhb2)
+            write (iunit, '(3x,"[",*(i7,:,","))', advance='no') nlist%hblist2(:, nlist%nhb2)
             write (iunit, '("]")')
             write (iunit, '(3x,"],")')
          else
@@ -526,7 +526,7 @@ subroutine write_json_gfnff_lists(n, etot, gnorm, topo, neigh, nlist, printTopo)
                write (iunit, '(3x,"[",*(i7,:,","))', advance='no') nlist%hblist3(:, j)
                write (iunit, '("],")')
             end do
-            write (iunit, '(3x,"[",*(i7,:,","),"]",/)', advance='no') nlist%hblist3(:, nlist%nxb)
+            write (iunit, '(3x,"[",*(i7,:,","))', advance='no') nlist%hblist3(:, nlist%nxb)
             write (iunit, '("]")')
             write (iunit, '(3x,"],")')
          else
@@ -541,7 +541,7 @@ subroutine write_json_gfnff_lists(n, etot, gnorm, topo, neigh, nlist, printTopo)
             write (iunit, '(3x,"[",*(f25.15,:,","))', advance='no') nlist%hbe1(j)
             write (iunit, '("],")')
          end do
-         write (iunit, '(3x,"[",*(f25.15,:,","),"]",/)', advance='no') nlist%hbe1(nlist%nhb1)
+         write (iunit, '(3x,"[",*(f25.15,:,","))', advance='no') nlist%hbe1(nlist%nhb1)
          write (iunit, '("]")')
          write (iunit, '(3x,"],")')
 
@@ -550,7 +550,7 @@ subroutine write_json_gfnff_lists(n, etot, gnorm, topo, neigh, nlist, printTopo)
             write (iunit, '(3x,"[",*(f25.15,:,","))', advance='no') nlist%hbe2(j)
             write (iunit, '("],")')
          end do
-         write (iunit, '(3x,"[",*(f25.15,:,","),"]",/)', advance='no') nlist%hbe2(nlist%nhb2)
+         write (iunit, '(3x,"[",*(f25.15,:,","))', advance='no') nlist%hbe2(nlist%nhb2)
          write (iunit, '("]")')
          write (iunit, '(3x,"],")')
 
@@ -559,7 +559,7 @@ subroutine write_json_gfnff_lists(n, etot, gnorm, topo, neigh, nlist, printTopo)
             write (iunit, '(3x,"[",*(f25.15,:,","))', advance='no') nlist%hbe3(j)
             write (iunit, '("],")')
          end do
-         write (iunit, '(3x,"[",*(f25.15,:,","),"]",/)', advance='no') nlist%hbe3(nlist%nxb)
+         write (iunit, '(3x,"[",*(f25.15,:,","))', advance='no') nlist%hbe3(nlist%nxb)
          write (iunit, '("]")')
          write (iunit, '(3x,"],")')
       end if
@@ -569,7 +569,7 @@ subroutine write_json_gfnff_lists(n, etot, gnorm, topo, neigh, nlist, printTopo)
             write (iunit, '(3x,"[",*(f25.15,:,","))', advance='no') nlist%q(j)
             write (iunit, '("],")')
          end do
-         write (iunit, '(3x,"[",*(f25.15,:,","),"]",/)', advance='no') nlist%q(size(nlist%q))
+         write (iunit, '(3x,"[",*(f25.15,:,","))', advance='no') nlist%q(size(nlist%q))
          write (iunit, '("]")')
          write (iunit, '(3x,"],")')
       end if

diff --git a/src/scc_core.f90 b/src/scc_core.f90
@@ -703,7 +703,7 @@ pure function shellPoly(iPoly,jPoly,iRad,jRad,xyz1,xyz2)
    real(wp) :: shellPoly
    real(wp) :: rab,k1,rr,r,rf1,rf2,dx,dy,dz,a
 
-   a=0.5           ! R^a dependence 0.5 in GFN1
+   a=0.5_wp           ! R^a dependence 0.5 in GFN1
 
    dx=xyz1(1)-xyz2(1)
    dy=xyz1(2)-xyz2(2)
@@ -716,8 +716,8 @@ pure function shellPoly(iPoly,jPoly,iRad,jRad,xyz1,xyz2)
 
    r=rab/rr
 
-   rf1=1.0d0+0.01*iPoly*r**a
-   rf2=1.0d0+0.01*jPoly*r**a
+   rf1=1.0d0+0.01_wp*iPoly*r**a
+   rf2=1.0d0+0.01_wp*jPoly*r**a
 
    shellPoly= rf1*rf2
 

diff --git a/test/unit/test_docking.f90 b/test/unit/test_docking.f90
@@ -291,8 +291,8 @@ subroutine test_dock_wat_wat_gfn2_wall(error)
    maxwalls=3
    call init_walls
    spherepot_type = p_type_polynomial
-   call set_sphere_radius([6.7,4.7,3.8],[0.0,0.0,0.0],3,[1,2,3]) !"solute"
-   call set_sphere_radius([6.9,5.7,5.2],[0.0,0.0,0.0]) !"all"
+   call set_sphere_radius([6.7_wp,4.7_wp,3.8_wp],[0.0_wp,0.0_wp,0.0_wp],3,[1,2,3]) !"solute"
+   call set_sphere_radius([6.9_wp,5.7_wp,5.2_wp],[0.0_wp,0.0_wp,0.0_wp]) !"all"
 
    call env%checkpoint("Initializing xtb-IFF failed.")