Searched refs:delta_npoles (Results 1 – 4 of 4) sorted by relevance
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | negf_control_types.F | 98 INTEGER :: delta_npoles component
333 CALL section_vals_val_get(negf_section, "DELTA_NPOLES", i_val=negf_control%delta_npoles)
362 IF (negf_control%delta_npoles < delta_npoles_min) THEN
364 …eta_max = REAL(2*negf_control%delta_npoles - 1, kind=dp)*pi*MAXVAL(negf_control%contacts(:)%temper…
366 temp_min = negf_control%eta/(pi*REAL(2*negf_control%delta_npoles - 1, kind=dp))*kelvin
370 WRITE (npoles_current_str, '(I11)') negf_control%delta_npoles
386 negf_control%delta_npoles = delta_npoles_min
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| H A D | negf_methods.F | 479 …delta_au = REAL(negf_control%delta_npoles, kind=dp)*twopi*negf_control%contacts(contact_id)%temper…
726 REAL(negf_control%delta_npoles, kind=dp)*twopi*temperature, kind=dp)
730 REAL(negf_control%delta_npoles, kind=dp)*twopi*temperature, kind=dp)
1042 … REAL(negf_control%delta_npoles, kind=dp)*twopi*temperature, kind=dp)
1046 … REAL(negf_control%delta_npoles, kind=dp)*twopi*temperature, kind=dp)
1925 npoles = negf_control%delta_npoles
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | negf_control_types.F | 98 INTEGER :: delta_npoles component
333 CALL section_vals_val_get(negf_section, "DELTA_NPOLES", i_val=negf_control%delta_npoles)
362 IF (negf_control%delta_npoles < delta_npoles_min) THEN
364 …eta_max = REAL(2*negf_control%delta_npoles - 1, kind=dp)*pi*MAXVAL(negf_control%contacts(:)%temper…
366 temp_min = negf_control%eta/(pi*REAL(2*negf_control%delta_npoles - 1, kind=dp))*kelvin
370 WRITE (npoles_current_str, '(I11)') negf_control%delta_npoles
386 negf_control%delta_npoles = delta_npoles_min
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| H A D | negf_methods.F | 479 …delta_au = REAL(negf_control%delta_npoles, kind=dp)*twopi*negf_control%contacts(contact_id)%temper…
726 REAL(negf_control%delta_npoles, kind=dp)*twopi*temperature, kind=dp)
730 REAL(negf_control%delta_npoles, kind=dp)*twopi*temperature, kind=dp)
1042 … REAL(negf_control%delta_npoles, kind=dp)*twopi*temperature, kind=dp)
1046 … REAL(negf_control%delta_npoles, kind=dp)*twopi*temperature, kind=dp)
1925 npoles = negf_control%delta_npoles
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