qs_core_matrices.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	qs_core_matrices
	Calculation of the core Hamiltonian integral matrix <a|H|b> over Cartesian Gaussian-type functions.

Functions/Subroutines
subroutine, public	qs_core_matrices::core_matrices (qs_env, matrix_h, matrix_p, calculate_forces, nder, ec_env, dcdr_env, ec_env_matrices, basis_type, debug_forces, debug_stress, atcore)
	...
subroutine, public	qs_core_matrices::kinetic_energy_matrix (qs_env, matrixkp_t, matrix_t, matrix_p, matrix_name, calculate_forces, nderivative, sab_orb, eps_filter, basis_type, debug_forces, debug_stress)
	Calculate kinetic energy matrix and possible relativistic correction.