nlo_derivatives.F File Reference

#include "../base/base_uses.f90"

Go to the source code of this file.

Modules
module	nlo_derivatives
	Matrix algebra for analytic k derivatives through fifth order.

Functions/Subroutines
integer function, public	nlo_derivatives::nlo_derivative_count (grade)
	Number of Cartesian Taylor coefficients through the given total grade.
subroutine, public	nlo_derivatives::nlo_derivative_indices (alpha)
	Enumerate the 56 three-dimensional multi-indices through total order five.
subroutine, public	nlo_derivatives::nlo_derivative_product (alpha, left, right, product, active_grade)
	Apply the product rule to two arrays of normalized matrix k derivatives.
subroutine, public	nlo_derivatives::nlo_lowdin_derivatives (overlap, inverse_root, active_grade)
	Solve X(k) S(k) X(k)=I analytically through fifth Cartesian order.
subroutine, public	nlo_derivatives::nlo_orthonormal_operator_derivatives (overlap, hamiltonian, moment, orth_h, connection, active_grade)
	Express H and the AO position matrix in an orthonormal AO basis.
subroutine, public	nlo_derivatives::nlo_equilibrium_density_derivatives (energies, occupied, hamiltonian, rho0, active_grade)
	Derivatives of the equilibrium density matrix for filled Kohn-Sham bands.
integer function, public	nlo_derivatives::derivatives_index (alpha, sought)
	Find the Taylor coefficient for the requested (x,y,z) derivative counts.

Variables
integer, parameter, public	nlo_derivatives::nlo_max_derivatives_order = 5
integer, parameter, public	nlo_derivatives::nlo_n_derivatives = 56