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awvwgk merged 4 commits into from
Aug 12, 2024
Merged

Workarounds for Cray compilers #77

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08f768b
Workarounds for Cray compilers.
fedepedron Aug 12, 2024
9bd4056
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awvwgk Aug 12, 2024
19c11da
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awvwgk Aug 12, 2024
f40f6be
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awvwgk Aug 12, 2024
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28 changes: 20 additions & 8 deletions src/dftd3/output.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -289,8 +289,11 @@ subroutine ascii_damping_param(unit, param, method)
if (present(method)) then
write(unit, '(a, "-")', advance="no") method
end if
write(unit, '(a)') &
& trim(merge("D3(0)-ATM", "D3(0) ", abs(param%s9) > 0))
if ( abs(param%s9) > 0 ) then
write(unit, '(a)') "D3(0)-ATM"
else
write(unit, '(a)') "D3(0)"
endif
write(unit, '(20("-"))')
write(unit, '(a4, t10, f10.4)') &
& "s6", param%s6, &
Expand All @@ -306,8 +309,11 @@ subroutine ascii_damping_param(unit, param, method)
if (present(method)) then
write(unit, '(a, "-")', advance="no") method
end if
write(unit, '(a)') &
& trim(merge("D3(0M)-ATM", "D3(0M) ", abs(param%s9) > 0))
if (abs(param%s9) > 0) then
write(unit, '(a)') "D3(0M)-ATM"
else
write(unit, '(a)') "D3(0M)"
end if
write(unit, '(20("-"))')
write(unit, '(a5, t10, f10.4)') &
& "s6", param%s6, &
Expand All @@ -324,8 +330,11 @@ subroutine ascii_damping_param(unit, param, method)
if (present(method)) then
write(unit, '(a, "-")', advance="no") method
end if
write(unit, '(a)') &
& trim(merge("D3(op)-ATM", "D3(op) ", abs(param%s9) > 0))
if (abs(param%s9) > 0) then
write(unit, '(a)') "D3(op)-ATM"
else
write(unit, '(a)') "D3(op)"
end if
write(unit, '(20("-"))')
write(unit, '(a5, t10, f10.4)') &
& "s6", param%s6, &
Expand All @@ -342,8 +351,11 @@ subroutine ascii_damping_param(unit, param, method)
if (present(method)) then
write(unit, '(a, "-")', advance="no") method
end if
write(unit, '(a)') &
& trim(merge("D3(BJ)-ATM", "D3(BJ) ", abs(param%s9) > 0))
if (abs(param%s9) > 0) then
write(unit, '(a)') "D3(BJ)-ATM"
else
write(unit, '(a)') "D3(BJ)"
end if
write(unit, '(21("-"))')
write(unit, '(a4, t10, f10.4)') &
& "s6", param%s6, &
Expand Down
4 changes: 2 additions & 2 deletions src/dftd3/reference.f90
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Expand Up @@ -148,7 +148,7 @@ module dftd3_reference
& +0.0000_wp, +0.9710_wp, +1.9564_wp, +2.9515_wp, +3.9353_wp, -1.0000_wp, -1.0000_wp, & ! Md
& +0.0000_wp, +0.9722_wp, +1.9605_wp, +2.9452_wp, +3.9296_wp, +4.2582_wp, +4.5511_wp, & ! No
& +0.0000_wp, +0.9569_wp, +1.9215_wp, +2.8958_wp, +3.7644_wp, +4.6808_wp, +5.5939_wp],& ! Lr
& shape(reference_cn))
& (/max_ref,max_elem/))


real(wp), allocatable :: reference_c6(:, :, :)
Expand Down Expand Up @@ -66219,4 +66219,4 @@ pure subroutine copy_c6(c6ab)
& ]

end subroutine copy_c6
end module dftd3_reference
end module dftd3_reference