Documentation for module qs_operators_ao

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source: qs_operators_ao.F
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public Subroutines/Functions:

Calculation of the angular momemtum matrix over Cartesian Gaussian functions.
Calculation of the linear momemtum matrix over Cartesian Gaussian functions.
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
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
Calculation of the multipole operators integrals and of its derivatives of the type

SUBROUTINEbuild_ang_mom_matrix(qs_env, matrix, rc)

Calculation of the angular momemtum matrix over Cartesian Gaussian functions.

Arguments:
POINTER
:: qs_env ...
POINTER
:: matrix(:) ...
REAL(dp),
INTENT(in)
:: rc(:) ...

SUBROUTINEbuild_lin_mom_matrix(qs_env, matrix)

Calculation of the linear momemtum matrix over Cartesian Gaussian functions.

Arguments:
POINTER
:: qs_env ...
POINTER
:: matrix(:) ...

SUBROUTINEp_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

Arguments:
POINTER
:: op(:) matrix representation of the p operator calculated in terms of the contracted basis functions
POINTER
:: qs_env enviroment for the lists and the basis sets
LOGICAL,
INTENT(in),
OPTIONAL
:: minimum_image take into account only the first neighbors in the lists

SUBROUTINErrc_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

Arguments:
POINTER
:: op(:) matrix representation of the p operator calculated in terms of the contracted basis functions
POINTER
:: qs_env enviroment for the lists and the basis sets
REAL(dp)
:: rc(3) reference vector position
INTEGER,
INTENT(in)
:: order maximum order of the momentum, for the doipole order = 1
LOGICAL,
INTENT(in),
OPTIONAL
:: minimum_image take into account only the first neighbors in the lists
LOGICAL,
INTENT(in),
OPTIONAL
:: soft ...

SUBROUTINErrc_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

Arguments:
POINTER
:: op(:) matrix representation of the p operator calculated in terms of the contracted basis functions
POINTER
:: op_der(:,:) ...
POINTER
:: qs_env enviroment for the lists and the basis sets
REAL(dp)
:: rc(3) reference vector position
INTEGER,
INTENT(in)
:: order maximum order of the momentum, for the dipole order = 1
LOGICAL,
INTENT(in),
OPTIONAL
:: minimum_image take into account only the first neighbors in the lists
LOGICAL,
INTENT(in),
OPTIONAL
:: soft ...