Documentation for module qs_kinetic

Calculation of kinetic energy matrix and forces

source: qs_kinetic.F
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public Subroutines/Functions:

Calculation of the kinetic energy matrix over Cartesian Gaussian functions.

SUBROUTINEbuild_kinetic_matrix(ks_env, matrix_t, matrixkp_t, matrix_name, basis_type, sab_nl, calculate_forces, matrix_p, matrixkp_p, eps_filter)

Calculation of the kinetic energy matrix over Cartesian Gaussian functions.

Arguments:
POINTER
:: ks_env the QS environment
OPTIONAL, POINTER
:: matrix_t(:) The kinetic energy matrix to be calculated (optional)
OPTIONAL, POINTER
:: matrixkp_t(:,:) The kinetic energy matrices to be calculated (kpoints,optional)
CHARACTER(*),
INTENT(in),
OPTIONAL
:: matrix_name The name of the matrix (i.e. for output)
CHARACTER(*),
INTENT(in)
:: basis_type basis set to be used
POINTER
:: sab_nl(:) pair list (must be consistent with basis sets!)
LOGICAL,
INTENT(in),
OPTIONAL
:: calculate_forces ...
TYPE(dbcsr_type),
OPTIONAL, POINTER
:: matrix_p density matrix for force calculation (optional)
OPTIONAL, POINTER
:: matrixkp_p(:,:) density matrix for force calculation with kpoints (optional)
REAL(dp),
INTENT(in),
OPTIONAL
:: eps_filter Filter final matrix (optional)