mao_methods.F File Reference

Go to the source code of this file.

Modules
module	mao_methods
	Calculate MAO's and analyze wavefunctions.

Functions/Subroutines
subroutine, public	mao_methods::mao_initialization (mao_coef, pmat, smat, eps1, iolevel, iw)
	... More...
subroutine, public	mao_methods::mao_function (mao_coef, fval, qmat, smat, binv, reuse)
	... More...
subroutine, public	mao_methods::mao_function_gradient (mao_coef, fval, mao_grad, qmat, smat, binv, reuse)
	... More...
subroutine, public	mao_methods::mao_orthogonalization (mao_coef, smat)
	... More...
subroutine, public	mao_methods::mao_project_gradient (mao_coef, mao_grad, smat)
	... More...
real(kind=dp) function, public	mao_methods::mao_scalar_product (fmat1, fmat2)
	... More...
subroutine, public	mao_methods::calculate_p_gamma (pmat, ksmat, smat, kpoints, nmos, occ)
	Calculate the density matrix at the Gamma point. More...
subroutine, public	mao_methods::mao_reference_basis (qs_env, mao_basis, mao_basis_set_list, orb_basis_set_list, iunit, print_basis)
	Define the MAO reference basis set. More...
subroutine, public	mao_methods::mao_basis_analysis (mao_coef, matrix_smm, mao_basis_set_list, particle_set, qs_kind_set, unit_nr, para_env)
	Analyze the MAO basis, projection on angular functions. More...
subroutine, public	mao_methods::mao_build_q (matrix_q, matrix_p, matrix_s, matrix_smm, matrix_smo, smm_list, electra, eps_filter, nimages, kpoints, matrix_ks, sab_orb)
	Calculte the Q=APA(T) matrix, A=(MAO,ORB) overlap. More...