Rij_jacobian Subroutine

public pure subroutine Rij_jacobian(ci, cj, Rij, J_i, J_j)

Compute the Jacobian matrix of distance Rij = sqrt((ci(x)-cj(x))2 + (ci(y)-cj(y))2 + (ci(z)-cj(z))**2) Derivatives wrt ci(:) are saved in J_i and wrt cj(:) in J_j; the distance between the two points is also provided in output in Rij.

Arguments

Type IntentOptional Attributes Name
real(kind=rp), intent(in) :: ci(3)
real(kind=rp), intent(in) :: cj(3)
real(kind=rp), intent(out) :: Rij
real(kind=rp), intent(out) :: J_i(3)
real(kind=rp), intent(out) :: J_j(3)

Called by

proc~~rij_jacobian~~CalledByGraph proc~rij_jacobian Rij_jacobian proc~vdw_geomgrad vdw_geomgrad proc~vdw_geomgrad->proc~rij_jacobian proc~vdw_geomgrad_inter vdw_geomgrad_inter proc~vdw_geomgrad_inter->proc~rij_jacobian proc~bond_geomgrad bond_geomgrad proc~bond_geomgrad->proc~rij_jacobian proc~vdw_geomgrad_inter_restricted vdw_geomgrad_inter_restricted proc~vdw_geomgrad_inter_restricted->proc~rij_jacobian proc~strbnd_geomgrad strbnd_geomgrad proc~strbnd_geomgrad->proc~rij_jacobian proc~urey_geomgrad urey_geomgrad proc~urey_geomgrad->proc~rij_jacobian proc~strtor_geomgrad strtor_geomgrad proc~strtor_geomgrad->proc~rij_jacobian proc~ommp_vdw_geomgrad ommp_vdw_geomgrad proc~ommp_vdw_geomgrad->proc~vdw_geomgrad proc~qm_helper_vdw_geomgrad qm_helper_vdw_geomgrad proc~qm_helper_vdw_geomgrad->proc~vdw_geomgrad_inter proc~qm_helper_vdw_geomgrad->proc~vdw_geomgrad_inter_restricted proc~link_atom_bond_geomgrad link_atom_bond_geomgrad proc~link_atom_bond_geomgrad->proc~bond_geomgrad proc~ommp_full_bnd_geomgrad ommp_full_bnd_geomgrad proc~ommp_full_bnd_geomgrad->proc~bond_geomgrad proc~ommp_full_bnd_geomgrad->proc~strbnd_geomgrad proc~ommp_full_bnd_geomgrad->proc~urey_geomgrad proc~ommp_full_bnd_geomgrad->proc~strtor_geomgrad proc~ommp_full_bnd_geomgrad->proc~link_atom_bond_geomgrad proc~ommp_full_geomgrad ommp_full_geomgrad proc~ommp_full_geomgrad->proc~vdw_geomgrad proc~ommp_full_geomgrad->proc~ommp_full_bnd_geomgrad proc~ommp_bond_geomgrad ommp_bond_geomgrad proc~ommp_bond_geomgrad->proc~bond_geomgrad proc~ommp_bond_geomgrad->proc~link_atom_bond_geomgrad proc~ommp_strbnd_geomgrad ommp_strbnd_geomgrad proc~ommp_strbnd_geomgrad->proc~strbnd_geomgrad proc~ommp_urey_geomgrad ommp_urey_geomgrad proc~ommp_urey_geomgrad->proc~urey_geomgrad proc~ommp_strtor_geomgrad ommp_strtor_geomgrad proc~ommp_strtor_geomgrad->proc~strtor_geomgrad proc~c_ommp_vdw_geomgrad C_ommp_vdw_geomgrad proc~c_ommp_vdw_geomgrad->proc~ommp_vdw_geomgrad proc~ommp_qm_helper_vdw_geomgrad ommp_qm_helper_vdw_geomgrad proc~ommp_qm_helper_vdw_geomgrad->proc~qm_helper_vdw_geomgrad proc~qm_helper_link_atom_geomgrad qm_helper_link_atom_geomgrad proc~qm_helper_link_atom_geomgrad->proc~link_atom_bond_geomgrad proc~c_ommp_full_bnd_geomgrad C_ommp_full_bnd_geomgrad proc~c_ommp_full_bnd_geomgrad->proc~ommp_full_bnd_geomgrad proc~c_ommp_full_geomgrad C_ommp_full_geomgrad proc~c_ommp_full_geomgrad->proc~ommp_full_geomgrad proc~c_ommp_bond_geomgrad C_ommp_bond_geomgrad proc~c_ommp_bond_geomgrad->proc~ommp_bond_geomgrad proc~c_ommp_strbnd_geomgrad C_ommp_strbnd_geomgrad proc~c_ommp_strbnd_geomgrad->proc~ommp_strbnd_geomgrad proc~c_ommp_urey_geomgrad C_ommp_urey_geomgrad proc~c_ommp_urey_geomgrad->proc~ommp_urey_geomgrad proc~c_ommp_strtor_geomgrad C_ommp_strtor_geomgrad proc~c_ommp_strtor_geomgrad->proc~ommp_strtor_geomgrad proc~c_ommp_qm_helper_vdw_geomgrad C_ommp_qm_helper_vdw_geomgrad proc~c_ommp_qm_helper_vdw_geomgrad->proc~ommp_qm_helper_vdw_geomgrad proc~ommp_qm_helper_link_atom_geomgrad ommp_qm_helper_link_atom_geomgrad proc~ommp_qm_helper_link_atom_geomgrad->proc~qm_helper_link_atom_geomgrad proc~c_ommp_qm_helper_link_atom_geomgrad C_ommp_qm_helper_link_atom_geomgrad proc~c_ommp_qm_helper_link_atom_geomgrad->proc~ommp_qm_helper_link_atom_geomgrad

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