qs_core_hamiltonian.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

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

Functions/Subroutines
subroutine, public	qs_core_hamiltonian::build_core_hamiltonian_matrix (qs_env, calculate_forces)
	Cosntruction of the QS Core Hamiltonian Matrix.
subroutine, public	qs_core_hamiltonian::core_matrices (qs_env, matrix_h, matrix_p, calculate_forces, nder, atcore)
	...
subroutine, public	qs_core_hamiltonian::dump_info_core_hamiltonian (qs_env, calculate_forces)
	Possibly prints matrices after the construction of the Core Hamiltonian Matrix.
subroutine, public	qs_core_hamiltonian::qs_matrix_h_allocate_imag_from_real (qs_env)
	(Re-)allocates matrix_h_im from matrix_h