Searched refs:nonbond_c12 (Results 1 – 6 of 6) sorted by relevance
/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | force_fields_ext.F | 265 CALL reallocate(gro_info%nonbond_c12, 1, ntype, 1, ntype) 269 gro_info%nonbond_c12 = 0._dp 282 CALL parser_get_object(parser, gro_info%nonbond_c12(iatom, jatom)) 287 …gro_info%nonbond_c12(iatom, jatom) = cp_unit_to_cp2k(gro_info%nonbond_c12(iatom, jatom), "kjmol*nm… 294 gro_info%nonbond_c12(jatom, iatom) = gro_info%nonbond_c12(iatom, jatom)
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H A D | force_field_types.F | 172 REAL(KIND=dp), POINTER :: nonbond_c12(:, :) component 281 NULLIFY (gro_info%nonbond_c12) 535 IF (ASSOCIATED(gro_info%nonbond_c12)) THEN 536 DEALLOCATE (gro_info%nonbond_c12)
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H A D | force_fields_all.F | 2917 pot%set(1)%lj%sigma12 = gro_info%nonbond_c12(ii, jj)
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | force_fields_ext.F | 265 CALL reallocate(gro_info%nonbond_c12, 1, ntype, 1, ntype) 269 gro_info%nonbond_c12 = 0._dp 282 CALL parser_get_object(parser, gro_info%nonbond_c12(iatom, jatom)) 287 …gro_info%nonbond_c12(iatom, jatom) = cp_unit_to_cp2k(gro_info%nonbond_c12(iatom, jatom), "kjmol*nm… 294 gro_info%nonbond_c12(jatom, iatom) = gro_info%nonbond_c12(iatom, jatom)
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H A D | force_field_types.F | 172 REAL(KIND=dp), POINTER :: nonbond_c12(:, :) component 281 NULLIFY (gro_info%nonbond_c12) 535 IF (ASSOCIATED(gro_info%nonbond_c12)) THEN 536 DEALLOCATE (gro_info%nonbond_c12)
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H A D | force_fields_all.F | 2917 pot%set(1)%lj%sigma12 = gro_info%nonbond_c12(ii, jj)
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