Documentation for module mao_methods

Calculate MAO's and analyze wavefunctions

source: mao_methods.F
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public Subroutines/Functions:

Calculate the density matrix at the Gamma point
Analyze the MAO basis, projection on angular functions
Calculte the Q=APA(T) matrix, A=(MAO,ORB) overlap
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Define the MAO reference basis set
FUNCTION
REAL(dp)
mao_scalar_product (fmat1, fmat2)
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SUBROUTINEcalculate_p_gamma(pmat, ksmat, smat, kpoints, nmos, occ)

Calculate the density matrix at the Gamma point

Arguments:
:: pmat ...
:: ksmat ...
:: smat ...
POINTER
:: kpoints Kpoint environment
INTEGER,
INTENT(in)
:: nmos Number of occupied orbitals
REAL(dp),
INTENT(in)
:: occ Maximum occupation per orbital

SUBROUTINEmao_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

Arguments:
POINTER
:: mao_coef(:) ...
POINTER
:: matrix_smm(:) ...
POINTER
:: mao_basis_set_list(:) ...
POINTER
:: particle_set(:) ...
POINTER
:: qs_kind_set(:) ...
INTEGER,
INTENT(in)
:: unit_nr ...
POINTER
:: para_env ...

SUBROUTINEmao_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

Arguments:
POINTER
:: matrix_q(:) ...
POINTER
:: matrix_p(:,:) ...
POINTER
:: matrix_s(:,:) ...
POINTER
:: matrix_smm(:) ...
POINTER
:: matrix_smo(:) ...
POINTER
:: smm_list(:) ...
REAL(dp),
INTENT(out)
:: electra(2) ...
REAL(dp),
INTENT(in)
:: eps_filter ...
INTEGER,
INTENT(in),
OPTIONAL
:: nimages ...
OPTIONAL, POINTER
:: kpoints ...
OPTIONAL, POINTER
:: matrix_ks(:,:) ...
OPTIONAL, POINTER
:: sab_orb(:) ...

SUBROUTINEmao_function(mao_coef, fval, qmat, smat, binv, reuse)

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Arguments:
:: mao_coef ...
REAL(dp),
INTENT(out)
:: fval ...
:: qmat ...
:: smat ...
:: binv ...
LOGICAL,
INTENT(in)
:: reuse ...

SUBROUTINEmao_function_gradient(mao_coef, fval, mao_grad, qmat, smat, binv, reuse)

...

Arguments:
:: mao_coef ...
REAL(dp),
INTENT(out)
:: fval ...
:: mao_grad ...
:: qmat ...
:: smat ...
:: binv ...
LOGICAL,
INTENT(in)
:: reuse ...

SUBROUTINEmao_initialization(mao_coef, pmat, smat)

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Arguments:
:: mao_coef ...
:: pmat ...
:: smat ...

SUBROUTINEmao_orthogonalization(mao_coef, smat)

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Arguments:
:: mao_coef ...
:: smat ...

SUBROUTINEmao_project_gradient(mao_coef, mao_grad, smat)

...

Arguments:
:: mao_coef ...
:: mao_grad ...
:: smat ...

SUBROUTINEmao_reference_basis(qs_env, mao_basis, mao_basis_set_list, orb_basis_set_list, iunit, print_basis)

Define the MAO reference basis set

Arguments:
POINTER
:: qs_env ...
INTEGER,
INTENT(in)
:: mao_basis ...
POINTER
:: mao_basis_set_list(:) ...
POINTER
:: orb_basis_set_list(:) ...
INTEGER,
INTENT(in),
OPTIONAL
:: iunit ...
LOGICAL,
INTENT(in),
OPTIONAL
:: print_basis ...

FUNCTIONmao_scalar_product(fmat1, fmat2)

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Return Value ::
REAL(dp)
Arguments:
:: fmat1 ...
:: fmat2 ...