Documentation for module mp2_direct_method

Rountines to calculate MP2 energy

source: mp2_direct_method.F
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public Subroutines/Functions:

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SUBROUTINEmp2_canonical_direct_single_batch(emp2, emp2_cou, emp2_ex, mp2_env, qs_env, rho, para_env, mp2_biel, dimen, c, auto, i_batch_start, ni_occupied, occupied, elements_ij_proc, ij_list_proc, nj_occupied, j_batch_start, occupied_beta, c_beta, auto_beta, integ_mp2)

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Arguments:
REAL(dp)
:: emp2 ...
REAL(dp)
:: emp2_cou ...
REAL(dp)
:: emp2_ex ...
TYPE(mp2_type),
POINTER
:: mp2_env ...
POINTER
:: qs_env ...
POINTER
:: rho density matrix
POINTER
:: para_env ...
:: mp2_biel ...
INTEGER
:: dimen ...
REAL(dp)
:: c(dimen,dimen) ...
REAL(dp)
:: auto(dimen) ...
INTEGER
:: i_batch_start ...
INTEGER
:: ni_occupied ...
INTEGER
:: occupied ...
INTEGER
:: elements_ij_proc ...
INTEGER
:: ij_list_proc(elements_ij_proc,2) ...
INTEGER
:: nj_occupied ...
INTEGER
:: j_batch_start ...
INTEGER,
OPTIONAL
:: occupied_beta ...
REAL(dp),
OPTIONAL
:: c_beta(dimen,dimen) ...
REAL(dp),
OPTIONAL
:: auto_beta(dimen) ...
REAL(dp),
ALLOCATABLE, OPTIONAL
:: integ_mp2(:,:,:,:) ...