Documentation for module mp2_ri_grad

Rountines to calculate gradients of RI-GPW-MP2 energy using pw

source: mp2_ri_grad.F
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public Subroutines/Functions:

Calcualte the non-separable part of the gradients and update the Lagrangian

SUBROUTINEcalc_ri_mp2_nonsep(qs_env, mp2_env, para_env, para_env_sub, dft_control, cell, particle_set, atomic_kind_set, qs_kind_set, mo_coeff, nmo, homo, dimen_ri, eigenval, my_group_l_start, my_group_l_end, my_group_l_size, sab_orb_sub, rho_r, rho_g, pot_g, mat_munu, pw_env_sub, poisson_env, auxbas_pw_pool, task_list_sub, blacs_env_sub, eigenval_beta, homo_beta, mo_coeff_beta)

Calcualte the non-separable part of the gradients and update the Lagrangian

Arguments:
POINTER
:: qs_env ...
TYPE(mp2_type),
POINTER
:: mp2_env ...
POINTER
:: para_env ...
POINTER
:: para_env_sub ...
POINTER
:: dft_control ...
TYPE(cell_type),
POINTER
:: cell ...
POINTER
:: particle_set(:) ...
POINTER
:: atomic_kind_set(:) ...
POINTER
:: qs_kind_set(:) ...
TYPE(cp_fm_type),
POINTER
:: mo_coeff ...
INTEGER
:: nmo ...
INTEGER
:: homo ...
INTEGER
:: dimen_ri ...
REAL(dp)
:: eigenval(:) ...
INTEGER
:: my_group_l_start ...
INTEGER
:: my_group_l_end ...
INTEGER
:: my_group_l_size ...
POINTER
:: sab_orb_sub(:) ...
TYPE(pw_p_type)
:: rho_r ...
TYPE(pw_p_type)
:: rho_g ...
TYPE(pw_p_type)
:: pot_g ...
:: mat_munu ...
POINTER
:: pw_env_sub ...
POINTER
:: poisson_env ...
POINTER
:: auxbas_pw_pool ...
POINTER
:: task_list_sub ...
POINTER
:: blacs_env_sub ...
REAL(dp),
OPTIONAL
:: eigenval_beta(:) ...
INTEGER,
OPTIONAL
:: homo_beta ...
TYPE(cp_fm_type),
OPTIONAL, POINTER
:: mo_coeff_beta ...