(git:0de0cc2)
qs_operators_ao.F File Reference

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Modules

module  qs_operators_ao
 

Functions/Subroutines

subroutine, public qs_operators_ao::build_lin_mom_matrix (qs_env, matrix)
 Calculation of the linear momentum matrix <mu|∂|nu> over Cartesian Gaussian functions. More...
 
subroutine, public qs_operators_ao::build_ang_mom_matrix (qs_env, matrix, rc)
 Calculation of the angular momentum matrix over Cartesian Gaussian functions. More...
 
subroutine, public qs_operators_ao::p_xyz_ao (op, qs_env, minimum_image)
 Calculation of the components of the dipole operator in the velocity form The elements of the sparse matrices are the integrals in the basis functions. More...
 
subroutine, public qs_operators_ao::rrc_xyz_ao (op, qs_env, rc, order, minimum_image, soft)
 Calculation of the components of the dipole operator in the length form by taking the relative position operator r-Rc, with respect a reference point Rc Probably it does not work for PBC, or maybe yes if the wfn are sufficiently localized The elements of the sparse matrices are the integrals in the basis functions. More...
 
subroutine, public qs_operators_ao::rrc_xyz_der_ao (op, op_der, qs_env, rc, order, minimum_image, soft)
 Calculation of the multipole operators integrals and of its derivatives of the type [\mu | op | d(\nu)/dR(\nu)]-[d(\mu)/dR(\mu)| op | \nu] by taking the relative position operator r-Rc, with respect a reference point Rc The derivative are with respect to the primitive position, The multipole operator is symmetric and if it does not depend on R(\mu) or R(\nu) therefore [\mu | op | d(\nu)/dR(\nu)] = -[d(\mu)/dR(\mu)| op | \nu] [\mu|op|d(\nu)/dR]-[d(\mu)/dR|op|\nu]=2[\mu|op|d(\nu)/dR] When it is not the case a correction term is needed. More...