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fix compute_scf.f90
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@ -386,7 +386,15 @@ SUBROUTINE compute_scf( fii, lii, stat )
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!
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!
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! ... energy is converted from rydberg to hartree
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! ... energy is converted from rydberg to hartree
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!
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!
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pes(image) = etot / e2
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IF ( lfcp ) THEN
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!
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pes(image) = etot / e2 + fcp_mu * tot_charge
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!
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ELSE
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!
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pes(image) = etot / e2
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!
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END IF
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!
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!
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! ... add potentio-stat contribution
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! ... add potentio-stat contribution
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IF ( lfcp ) pes(image) = pes(image) + ef / e2 * tot_charge
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IF ( lfcp ) pes(image) = pes(image) + ef / e2 * tot_charge
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