Home
last modified time | relevance | path

Searched refs:nonbond_c12 (Results 1 – 6 of 6) sorted by relevance

/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dforce_fields_ext.F265 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)
H A Dforce_field_types.F172 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)
H A Dforce_fields_all.F2917 pot%set(1)%lj%sigma12 = gro_info%nonbond_c12(ii, jj)
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dforce_fields_ext.F265 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)
H A Dforce_field_types.F172 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)
H A Dforce_fields_all.F2917 pot%set(1)%lj%sigma12 = gro_info%nonbond_c12(ii, jj)