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Merge pull request #117 from amandadumi/molden_fix

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Changing molden 'Atoms' label to match coordinate units
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Anthony Scemama 2020-06-16 18:00:02 +02:00 committed by GitHub
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src/tools/molden.irp.f
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@ -17,7 +17,7 @@ program molden
write(i_unit_output,'(A)') '[Molden Format]' write(i_unit_output,'(A)') '[Molden Format]'
write(i_unit_output,'(A)') '[Atoms] AU' write(i_unit_output,'(A)') '[Atoms] Angs'
do i = 1, nucl_num do i = 1, nucl_num
write(i_unit_output,'(A2,2X,I4,2X,I4,3(2X,F15.10))') & write(i_unit_output,'(A2,2X,I4,2X,I4,3(2X,F15.10))') &
trim(element_name(int(nucl_charge(i)))), & trim(element_name(int(nucl_charge(i)))), &