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au to Debye
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1f03a89321
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@ -66,9 +66,13 @@ END_PROVIDER
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write(*,'(i16)',advance='no') i
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end do
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write(*,*) ''
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write(*,'(A17,100(1pE16.8))') 'x_dipole_moment = ',x_dipole_moment
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write(*,'(A17,100(1pE16.8))') 'y_dipole_moment = ',y_dipole_moment
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write(*,'(A17,100(1pE16.8))') 'z_dipole_moment = ',z_dipole_moment
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write(*,'(A23,100(1pE16.8))') 'x_dipole_moment (au) = ',x_dipole_moment
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write(*,'(A23,100(1pE16.8))') 'y_dipole_moment (au) = ',y_dipole_moment
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write(*,'(A23,100(1pE16.8))') 'z_dipole_moment (au) = ',z_dipole_moment
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write(*,*) ''
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write(*,'(A23,100(1pE16.8))') 'x_dipole_moment (D) = ',x_dipole_moment * au_to_D
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write(*,'(A23,100(1pE16.8))') 'y_dipole_moment (D) = ',y_dipole_moment * au_to_D
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write(*,'(A23,100(1pE16.8))') 'z_dipole_moment (D) = ',z_dipole_moment * au_to_D
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!print*, 'x_dipole_moment = ',x_dipole_moment
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!print*, 'y_dipole_moment = ',y_dipole_moment
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!print*, 'z_dipole_moment = ',z_dipole_moment
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@ -8,3 +8,15 @@ BEGIN_PROVIDER [double precision, ha_to_ev]
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ha_to_ev = 27.211396641308d0
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END_PROVIDER
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BEGIN_PROVIDER [double precision, au_to_D]
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implicit none
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BEGIN_DOC
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! Converstion from au to Debye
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END_DOC
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au_to_D = 2.5415802529d0
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END_PROVIDER
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