Documentation for module mp2_cphf

Rountines to calculate CPHF like update and solve Z-vector equation for MP2 gradients (only GPW)

source: mp2_cphf.F
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public Subroutines/Functions:

Solve Z-vector equations necessary for the calculation of the MP2 gradients, in order to be consistent here the parameters for the calculation of the CPHF like updats have to be exactly equal to the SCF case

SUBROUTINEsolve_z_vector_eq(qs_env, mp2_env, para_env, dft_control, atomic_kind_set, mo_coeff, nmo, homo, eigenval, unit_nr, eigenval_beta, homo_beta, mo_coeff_beta)

Solve Z-vector equations necessary for the calculation of the MP2 gradients, in order to be consistent here the parameters for the calculation of the CPHF like updats have to be exactly equal to the SCF case

Arguments:
POINTER
:: qs_env ...
TYPE(mp2_type),
POINTER
:: mp2_env ...
POINTER
:: para_env ...
POINTER
:: dft_control ...
POINTER
:: atomic_kind_set(:) ...
TYPE(cp_fm_type),
POINTER
:: mo_coeff ...
INTEGER
:: nmo ...
INTEGER
:: homo ...
REAL(dp)
:: eigenval(:) ...
INTEGER
:: unit_nr ...
REAL(dp),
OPTIONAL
:: eigenval_beta(:) ...
INTEGER,
OPTIONAL
:: homo_beta ...
TYPE(cp_fm_type),
OPTIONAL, POINTER
:: mo_coeff_beta ...