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Implementation of Actinides. #48

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merged 10 commits into from
Nov 21, 2023
Merged

Implementation of Actinides. #48

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3535f2b
Crude implementation of Actinides.
lukaswittmann Nov 6, 2023
2d7b445
Finished implementation of Actinides. Added tests for CN and weights.
lukaswittmann Nov 7, 2023
0e0811c
Cleanup.
lukaswittmann Nov 7, 2023
af18798
Cleanup.
lukaswittmann Nov 7, 2023
1efa903
Cleanup.
lukaswittmann Nov 7, 2023
be029f9
Minor fixes.
lukaswittmann Nov 7, 2023
a6861d9
Minor fixes.
lukaswittmann Nov 7, 2023
ab87c1d
Fixed the error "../src/dftd3/reference.f90(2436): catastrophic error…
lukaswittmann Nov 8, 2023
76e162d
Temporarily removed c6ab_view pointer.
lukaswittmann Nov 21, 2023
ac3c6d3
Split c6ab read-in and added another test.
lukaswittmann Nov 21, 2023
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1,576 changes: 1,076 additions & 500 deletions src/dftd3/data/vdwrad.f90
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13 changes: 7 additions & 6 deletions src/dftd3/output.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -95,7 +95,8 @@ subroutine ascii_atomic_references(unit, mol, disp)
do iref = 1, disp%ref(isp)
write(unit, '(i4, 1x, f7.4, 1x, f9.4)', advance='no') &
iref, disp%cn(iref, isp), disp%c6(iref, iref, isp, isp)
if (iref == 3 .and. disp%ref(isp) > 3) then
if ((iref == 3 .and. disp%ref(isp) > 3) .or. &
(iref == 6 .and. disp%ref(isp) > 6)) then
write(unit, '(/,9x)', advance='no')
end if
end do
Expand Down Expand Up @@ -126,16 +127,16 @@ subroutine ascii_system_properties(unit, mol, disp, cn, c6)
integer :: iat, isp

write(unit, '(a,":")') "Dispersion properties (in atomic units)"
write(unit, '(50("-"))')
write(unit, '(a6,1x,a4,5x,*(1x,a10))') "#", "Z", "CN", "C6(AA)", "C8(AA)"
write(unit, '(50("-"))')
write(unit, '(56("-"))')
write(unit, '(a6,1x,a4,5x,*(1x,a12))') "#", "Z", "CN", "C6(AA)", "C8(AA)"
write(unit, '(56("-"))')
do iat = 1, mol%nat
isp = mol%id(iat)
write(unit, '(i6,1x,i4,1x,a4,*(1x,f10.4))') &
write(unit, '(i6,1x,i4,1x,a4,*(1x,f12.4))') &
& iat, mol%num(isp), mol%sym(isp), cn(iat), c6(iat, iat), &
& c6(iat, iat)*3*disp%r4r2(isp)**2
end do
write(unit, '(50("-"))')
write(unit, '(56("-"))')

end subroutine ascii_system_properties

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