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Searched refs:chm_info (Results 1 – 8 of 8) sorted by relevance

/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dforce_field_types.F298 NULLIFY (chm_info%bond_a)
299 NULLIFY (chm_info%bond_b)
300 NULLIFY (chm_info%bond_k)
302 NULLIFY (chm_info%bend_a)
303 NULLIFY (chm_info%bend_b)
304 NULLIFY (chm_info%bend_c)
307 NULLIFY (chm_info%ub_a)
308 NULLIFY (chm_info%ub_b)
309 NULLIFY (chm_info%ub_c)
310 NULLIFY (chm_info%ub_k)
[all …]
H A Dforce_fields_ext.F362 chm_info => ff_type%chm_info
400 chm_info%bond_r0(nbond) = cp_unit_to_cp2k(chm_info%bond_r0(nbond), "angstrom")
456 chm_info%bend_theta0(nbend) = cp_unit_to_cp2k(chm_info%bend_theta0(nbend), "deg")
457 chm_info%bend_k(nbend) = cp_unit_to_cp2k(chm_info%bend_k(nbend), "kcalmol*rad^-2")
477 chm_info%ub_r0(nub) = cp_unit_to_cp2k(chm_info%ub_r0(nub), "angstrom")
478 chm_info%ub_k(nub) = cp_unit_to_cp2k(chm_info%ub_k(nub), "kcalmol*angstrom^-2")
538 … chm_info%torsion_phi0(ntorsion) = cp_unit_to_cp2k(chm_info%torsion_phi0(ntorsion), &
597 chm_info%impr_phi0(nimpr) = cp_unit_to_cp2k(chm_info%impr_phi0(nimpr), "deg")
598 chm_info%impr_k(nimpr) = cp_unit_to_cp2k(chm_info%impr_k(nimpr), "kcalmol")
640 chm_info%nonbond_eps(nnonbond) = cp_unit_to_cp2k(chm_info%nonbond_eps(nnonbond), &
[all …]
H A Dforce_fields_all.F858 IF (ASSOCIATED(chm_info%bond_a)) THEN
859 DO k = 1, SIZE(chm_info%bond_a)
1012 IF (ASSOCIATED(chm_info%bend_a)) THEN
1013 DO k = 1, SIZE(chm_info%bend_a)
1173 IF (ASSOCIATED(chm_info%ub_a)) THEN
1174 DO k = 1, SIZE(chm_info%ub_a)
1598 IF (ASSOCIATED(chm_info%impr_a)) THEN
1599 DO k = 1, SIZE(chm_info%impr_a)
1618 DO k = 1, SIZE(chm_info%impr_a)
2928 DO k = 1, SIZE(chm_info%nonbond_a)
[all …]
H A Dforce_fields_util.F135 TYPE(charmm_info_type), POINTER :: chm_info local
162 chm_info => ff_type%chm_info
205 fatal, Ainfo, chm_info, inp_info, gro_info, amb_info)
211 fatal, Ainfo, chm_info, inp_info, gro_info, amb_info)
219 Ainfo, chm_info, inp_info, iw)
225 Ainfo, chm_info, inp_info, gro_info, amb_info, iw)
231 Ainfo, chm_info, inp_info, gro_info)
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.F298 NULLIFY (chm_info%bond_a)
299 NULLIFY (chm_info%bond_b)
300 NULLIFY (chm_info%bond_k)
302 NULLIFY (chm_info%bend_a)
303 NULLIFY (chm_info%bend_b)
304 NULLIFY (chm_info%bend_c)
307 NULLIFY (chm_info%ub_a)
308 NULLIFY (chm_info%ub_b)
309 NULLIFY (chm_info%ub_c)
310 NULLIFY (chm_info%ub_k)
[all …]
H A Dforce_fields_ext.F362 chm_info => ff_type%chm_info
400 chm_info%bond_r0(nbond) = cp_unit_to_cp2k(chm_info%bond_r0(nbond), "angstrom")
456 chm_info%bend_theta0(nbend) = cp_unit_to_cp2k(chm_info%bend_theta0(nbend), "deg")
457 chm_info%bend_k(nbend) = cp_unit_to_cp2k(chm_info%bend_k(nbend), "kcalmol*rad^-2")
477 chm_info%ub_r0(nub) = cp_unit_to_cp2k(chm_info%ub_r0(nub), "angstrom")
478 chm_info%ub_k(nub) = cp_unit_to_cp2k(chm_info%ub_k(nub), "kcalmol*angstrom^-2")
538 … chm_info%torsion_phi0(ntorsion) = cp_unit_to_cp2k(chm_info%torsion_phi0(ntorsion), &
597 chm_info%impr_phi0(nimpr) = cp_unit_to_cp2k(chm_info%impr_phi0(nimpr), "deg")
598 chm_info%impr_k(nimpr) = cp_unit_to_cp2k(chm_info%impr_k(nimpr), "kcalmol")
640 chm_info%nonbond_eps(nnonbond) = cp_unit_to_cp2k(chm_info%nonbond_eps(nnonbond), &
[all …]
H A Dforce_fields_all.F858 IF (ASSOCIATED(chm_info%bond_a)) THEN
859 DO k = 1, SIZE(chm_info%bond_a)
1012 IF (ASSOCIATED(chm_info%bend_a)) THEN
1013 DO k = 1, SIZE(chm_info%bend_a)
1173 IF (ASSOCIATED(chm_info%ub_a)) THEN
1174 DO k = 1, SIZE(chm_info%ub_a)
1598 IF (ASSOCIATED(chm_info%impr_a)) THEN
1599 DO k = 1, SIZE(chm_info%impr_a)
1618 DO k = 1, SIZE(chm_info%impr_a)
2928 DO k = 1, SIZE(chm_info%nonbond_a)
[all …]
H A Dforce_fields_util.F135 TYPE(charmm_info_type), POINTER :: chm_info local
162 chm_info => ff_type%chm_info
205 fatal, Ainfo, chm_info, inp_info, gro_info, amb_info)
211 fatal, Ainfo, chm_info, inp_info, gro_info, amb_info)
219 Ainfo, chm_info, inp_info, iw)
225 Ainfo, chm_info, inp_info, gro_info, amb_info, iw)
231 Ainfo, chm_info, inp_info, gro_info)
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, &