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Searched refs:amb_info (Results 1 – 12 of 12) sorted by relevance

/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dforce_field_types.F236 ALLOCATE (ff_type%amb_info)
344 NULLIFY (amb_info%bond_a)
345 NULLIFY (amb_info%bond_b)
346 NULLIFY (amb_info%bond_k)
347 NULLIFY (amb_info%bond_r0)
348 NULLIFY (amb_info%bend_a)
349 NULLIFY (amb_info%bend_b)
350 NULLIFY (amb_info%bend_c)
351 NULLIFY (amb_info%bend_k)
353 NULLIFY (amb_info%torsion_a)
[all …]
H A Dforce_fields.F239 DO i = 1, SIZE(ff_type%amb_info%bond_a)
243 ff_type%amb_info%bond_b(i), &
248 DO i = 1, SIZE(ff_type%amb_info%bend_a)
252 ff_type%amb_info%bend_b(i), &
253 ff_type%amb_info%bend_c(i), &
258 DO i = 1, SIZE(ff_type%amb_info%torsion_a)
260 m = ff_type%amb_info%torsion_m(i)
263 ff_type%amb_info%torsion_b(i), &
264 ff_type%amb_info%torsion_c(i), &
265 ff_type%amb_info%torsion_d(i), &
[all …]
H A Dforce_fields_ext.F702 amb_info => ff_type%amb_info
706 do_forcefield=.TRUE., particle_set=particle_set, amb_info=amb_info)
718 amb_info%bond_r0(i)
721 amb_info%bond_r0(i) = cp_unit_to_cp2k(amb_info%bond_r0(i), "angstrom")
722 amb_info%bond_k(i) = cp_unit_to_cp2k(amb_info%bond_k(i), "kcalmol*angstrom^-2")
742 amb_info%bend_theta0(i) = cp_unit_to_cp2k(amb_info%bend_theta0(i), "rad")
743 amb_info%bend_k(i) = cp_unit_to_cp2k(amb_info%bend_k(i), "kcalmol*rad^-2")
762 amb_info%torsion_phi0(i) = cp_unit_to_cp2k(amb_info%torsion_phi0(i), "rad")
763 amb_info%torsion_k(i) = cp_unit_to_cp2k(amb_info%torsion_k(i), "kcalmol")
776 amb_info%nonbond_rmin2(i) = cp_unit_to_cp2k(amb_info%nonbond_rmin2(i), "angstrom")
[all …]
H A Dtopology_amber.F793 CALL post_process_bonds_info(amb_info%bond_a, amb_info%bond_b, &
797 CALL post_process_bonds_info(amb_info%bond_a, amb_info%bond_b, &
816 CALL post_process_bends_info(amb_info%bend_a, amb_info%bend_b, &
817 amb_info%bend_c, amb_info%bend_k, amb_info%bend_theta0, &
820 CALL post_process_bends_info(amb_info%bend_a, amb_info%bend_b, &
821 amb_info%bend_c, amb_info%bend_k, amb_info%bend_theta0, &
843 CALL post_process_torsions_info(amb_info%torsion_a, amb_info%torsion_b, &
844 … amb_info%torsion_c, amb_info%torsion_d, amb_info%torsion_k, &
848 CALL post_process_torsions_info(amb_info%torsion_a, amb_info%torsion_b, &
849 … amb_info%torsion_c, amb_info%torsion_d, amb_info%torsion_k, &
[all …]
H A Dforce_fields_all.F875 IF (ASSOCIATED(amb_info%bond_a)) THEN
876 DO k = 1, SIZE(amb_info%bond_a)
1032 IF (ASSOCIATED(amb_info%bend_a)) THEN
1033 DO k = 1, SIZE(amb_info%bend_a)
1396 DO k = 1, SIZE(amb_info%torsion_a)
2693 IF (ASSOCIATED(amb_info%nonbond_a)) THEN
2697 DO k = 1, SIZE(amb_info%nonbond_a)
2960 DO k = 1, SIZE(amb_info%nonbond_a)
2965 DO k = 1, SIZE(amb_info%nonbond_a)
2972 rmin = amb_info%nonbond_rmin2(ii) + amb_info%nonbond_rmin2(jj)
[all …]
H A Dforce_fields_util.F134 TYPE(amber_info_type), POINTER :: amb_info local
164 amb_info => ff_type%amb_info
205 fatal, Ainfo, chm_info, inp_info, gro_info, amb_info)
211 fatal, Ainfo, chm_info, inp_info, gro_info, amb_info)
225 Ainfo, chm_info, inp_info, gro_info, amb_info, iw)
291 … chm_info, inp_info, gro_info, amb_info, potparm_nonbond14, ewald_env)
304 fatal, iw, Ainfo, chm_info, inp_info, gro_info, amb_info, &
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dforce_field_types.F236 ALLOCATE (ff_type%amb_info)
344 NULLIFY (amb_info%bond_a)
345 NULLIFY (amb_info%bond_b)
346 NULLIFY (amb_info%bond_k)
347 NULLIFY (amb_info%bond_r0)
348 NULLIFY (amb_info%bend_a)
349 NULLIFY (amb_info%bend_b)
350 NULLIFY (amb_info%bend_c)
351 NULLIFY (amb_info%bend_k)
353 NULLIFY (amb_info%torsion_a)
[all …]
H A Dforce_fields.F239 DO i = 1, SIZE(ff_type%amb_info%bond_a)
243 ff_type%amb_info%bond_b(i), &
248 DO i = 1, SIZE(ff_type%amb_info%bend_a)
252 ff_type%amb_info%bend_b(i), &
253 ff_type%amb_info%bend_c(i), &
258 DO i = 1, SIZE(ff_type%amb_info%torsion_a)
260 m = ff_type%amb_info%torsion_m(i)
263 ff_type%amb_info%torsion_b(i), &
264 ff_type%amb_info%torsion_c(i), &
265 ff_type%amb_info%torsion_d(i), &
[all …]
H A Dforce_fields_ext.F702 amb_info => ff_type%amb_info
706 do_forcefield=.TRUE., particle_set=particle_set, amb_info=amb_info)
718 amb_info%bond_r0(i)
721 amb_info%bond_r0(i) = cp_unit_to_cp2k(amb_info%bond_r0(i), "angstrom")
722 amb_info%bond_k(i) = cp_unit_to_cp2k(amb_info%bond_k(i), "kcalmol*angstrom^-2")
742 amb_info%bend_theta0(i) = cp_unit_to_cp2k(amb_info%bend_theta0(i), "rad")
743 amb_info%bend_k(i) = cp_unit_to_cp2k(amb_info%bend_k(i), "kcalmol*rad^-2")
762 amb_info%torsion_phi0(i) = cp_unit_to_cp2k(amb_info%torsion_phi0(i), "rad")
763 amb_info%torsion_k(i) = cp_unit_to_cp2k(amb_info%torsion_k(i), "kcalmol")
776 amb_info%nonbond_rmin2(i) = cp_unit_to_cp2k(amb_info%nonbond_rmin2(i), "angstrom")
[all …]
H A Dtopology_amber.F793 CALL post_process_bonds_info(amb_info%bond_a, amb_info%bond_b, &
797 CALL post_process_bonds_info(amb_info%bond_a, amb_info%bond_b, &
816 CALL post_process_bends_info(amb_info%bend_a, amb_info%bend_b, &
817 amb_info%bend_c, amb_info%bend_k, amb_info%bend_theta0, &
820 CALL post_process_bends_info(amb_info%bend_a, amb_info%bend_b, &
821 amb_info%bend_c, amb_info%bend_k, amb_info%bend_theta0, &
843 CALL post_process_torsions_info(amb_info%torsion_a, amb_info%torsion_b, &
844 … amb_info%torsion_c, amb_info%torsion_d, amb_info%torsion_k, &
848 CALL post_process_torsions_info(amb_info%torsion_a, amb_info%torsion_b, &
849 … amb_info%torsion_c, amb_info%torsion_d, amb_info%torsion_k, &
[all …]
H A Dforce_fields_all.F875 IF (ASSOCIATED(amb_info%bond_a)) THEN
876 DO k = 1, SIZE(amb_info%bond_a)
1032 IF (ASSOCIATED(amb_info%bend_a)) THEN
1033 DO k = 1, SIZE(amb_info%bend_a)
1396 DO k = 1, SIZE(amb_info%torsion_a)
2693 IF (ASSOCIATED(amb_info%nonbond_a)) THEN
2697 DO k = 1, SIZE(amb_info%nonbond_a)
2960 DO k = 1, SIZE(amb_info%nonbond_a)
2965 DO k = 1, SIZE(amb_info%nonbond_a)
2972 rmin = amb_info%nonbond_rmin2(ii) + amb_info%nonbond_rmin2(jj)
[all …]
H A Dforce_fields_util.F134 TYPE(amber_info_type), POINTER :: amb_info local
164 amb_info => ff_type%amb_info
205 fatal, Ainfo, chm_info, inp_info, gro_info, amb_info)
211 fatal, Ainfo, chm_info, inp_info, gro_info, amb_info)
225 Ainfo, chm_info, inp_info, gro_info, amb_info, iw)
291 … chm_info, inp_info, gro_info, amb_info, potparm_nonbond14, ewald_env)
304 fatal, iw, Ainfo, chm_info, inp_info, gro_info, amb_info, &