Documentation for module admm_methods

Contains ADMM methods which require molecular orbitals

source: admm_methods.F
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public Subroutines/Functions:

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Calculates contribution of forces due to basis transformation
Scale density matrix by gsi(ispin), is neede for force scaling in ADMMP

SUBROUTINEadmm_fit_mo_coeffs(admm_env, matrix_s_aux_fit, matrix_s_mixed, mos, mos_aux_fit, geometry_did_change)

...

Arguments:
TYPE(admm_type),
POINTER
:: admm_env ...
POINTER
:: matrix_s_aux_fit(:) ...
POINTER
:: matrix_s_mixed(:) ...
POINTER
:: mos(:) ...
POINTER
:: mos_aux_fit(:) ...
LOGICAL,
INTENT(in)
:: geometry_did_change ...

SUBROUTINEadmm_mo_calc_rho_aux(qs_env)

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Arguments:
POINTER
:: qs_env ...

SUBROUTINEadmm_mo_merge_derivs(ispin, admm_env, mo_set, mo_coeff, mo_coeff_aux_fit, mo_derivs, mo_derivs_aux_fit, matrix_ks_aux_fit)

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Arguments:
INTEGER,
INTENT(in)
:: ispin ...
TYPE(admm_type),
POINTER
:: admm_env ...
POINTER
:: mo_set ...
TYPE(cp_fm_type),
POINTER
:: mo_coeff ...
TYPE(cp_fm_type),
POINTER
:: mo_coeff_aux_fit ...
POINTER
:: mo_derivs(:) ...
POINTER
:: mo_derivs_aux_fit(:) ...
POINTER
:: matrix_ks_aux_fit(:) ...

SUBROUTINEadmm_mo_merge_ks_matrix(qs_env)

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Arguments:
POINTER
:: qs_env ...

SUBROUTINEcalc_aux_mo_derivs_none(ispin, admm_env, mo_set, mo_coeff_aux_fit, matrix_ks_aux_fit)

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Arguments:
INTEGER,
INTENT(in)
:: ispin ...
TYPE(admm_type),
POINTER
:: admm_env ...
POINTER
:: mo_set ...
TYPE(cp_fm_type),
POINTER
:: mo_coeff_aux_fit ...
POINTER
:: matrix_ks_aux_fit(:) ...

SUBROUTINEcalc_mixed_overlap_force(qs_env)

Calculates contribution of forces due to basis transformation

Arguments:
POINTER
:: qs_env the QS environment

SUBROUTINEscale_dm(qs_env, rho_ao_orb, scale_back)

Scale density matrix by gsi(ispin), is neede for force scaling in ADMMP

Arguments:
POINTER
:: qs_env ...
POINTER
:: rho_ao_orb(:,:) ...
LOGICAL,
INTENT(in)
:: scale_back ...