Documentation for module mp2_gpw

Rountines to calculate MP2 energy using pw

source: mp2_gpw.F
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public Subroutines/Functions:

with a big bang to mp2

SUBROUTINEmp2_gpw_main(qs_env, mp2_env, emp2, emp2_cou, emp2_ex, emp2_s, emp2_t, mos_mp2, para_env, unit_nr, calc_forces, calc_ex, do_ri_mp2, do_ri_rpa, do_ri_sos_laplace_mp2)

with a big bang to mp2

Arguments:
POINTER
:: qs_env ...
TYPE(mp2_type),
POINTER
:: mp2_env ...
REAL(dp)
:: emp2 ...
REAL(dp)
:: emp2_cou ...
REAL(dp)
:: emp2_ex ...
REAL(dp)
:: emp2_s ...
REAL(dp)
:: emp2_t ...
POINTER
:: mos_mp2(:) ...
POINTER
:: para_env ...
INTEGER
:: unit_nr ...
LOGICAL,
INTENT(in)
:: calc_forces ...
LOGICAL
:: calc_ex ...
LOGICAL,
OPTIONAL
:: do_ri_mp2 ...
LOGICAL,
OPTIONAL
:: do_ri_rpa ...
LOGICAL,
OPTIONAL
:: do_ri_sos_laplace_mp2 ...