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Add initial support of LLVMFlang #1207

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merged 5 commits into from
Mar 5, 2025
Merged

Add initial support of LLVMFlang #1207

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45e6be2
Remove unused statement function
foxtran Mar 2, 2025
46f5f5a
No comma after imlicit-length format
foxtran Mar 2, 2025
d52b7bb
Use proper type in arrays
foxtran Mar 2, 2025
b71f8c8
Fix numerical results with flang for xtb/gfn0, xtb/gfn1, xtb/gfn2 tests
foxtran Mar 2, 2025
d70afaa
Set all reals as real(8)
foxtran Mar 2, 2025
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2 changes: 2 additions & 0 deletions cmake/CMakeLists.txt
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Expand Up @@ -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
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3 changes: 1 addition & 2 deletions src/gfnff/gfnff_eg.f90
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Expand Up @@ -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)
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38 changes: 19 additions & 19 deletions src/main/json.F90
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Expand Up @@ -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
Expand All @@ -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
Expand All @@ -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
Expand All @@ -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
Expand All @@ -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
Expand All @@ -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
Expand All @@ -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
Expand All @@ -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
Expand All @@ -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
Expand All @@ -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
Expand All @@ -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
Expand All @@ -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
Expand All @@ -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
Expand All @@ -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
Expand All @@ -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
Expand All @@ -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,"],")')

Expand All @@ -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,"],")')

Expand All @@ -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
Expand All @@ -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
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6 changes: 3 additions & 3 deletions src/scc_core.f90
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Expand Up @@ -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)
Expand All @@ -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

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4 changes: 2 additions & 2 deletions test/unit/test_docking.f90
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Expand Up @@ -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.")

Expand Down