mp2: Canonical Evaluation of MP2 Energy and Gradients

Files
file	amps.cc
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file	mp2/build_A.cc
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file	mp2/build_X.cc
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file	mp2/cache.cc
	Enter brief description of file here.
file	mp2/check_energy.cc
	Check the SCF energy (only RHF working for now).
file	mp2/deanti.cc
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file	mp2/dipole.cc
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file	mp2/energy.cc
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file	mp2/fold.cc
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file	mp2/get_moinfo.cc
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file	mp2/get_params.cc
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file	mp2/globals.h
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file	mp2/Iab.cc
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file	mp2/Iai.cc
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file	mp2/Iia.cc
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file	mp2/Iij.cc
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file	mp2/lag.cc
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file	mp2/moinfo.h
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file	mp2/mp2.cc
	Canonical evaluation of MP2 energy and gradients.
file	mp2/opdm.cc
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file	mp2/params.h
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file	mp2/priority.cc
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file	mp2/relax_I.cc
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file	relax_opdm.cc
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file	mp2/sort_amps.cc
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file	sort_I.cc
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file	sort_opdm.cc
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file	sort_twopdm.cc
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file	mp2/twopdm.cc
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file	write_data.cc
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file	Zvector.cc
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Functions
void	psi::mp2::check_energy (int chk)

---

Detailed Description

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Function Documentation

void psi::mp2::check_energy

(

int

chk

)

check_energy(): Recompute the SCF energy from the integrals and various choices of the density.

Parameters:

chk

= 1 for MP2 density, 2 for Fock-adjusted MP2 density, 3 = MP2 Mulliken density

Returns: none

Definition at line 25 of file mp2/check_energy.cc.

{
  if(params.ref == 0) return(rhf_check_energy(chk));
  else if(params.ref == 2) return(uhf_check_energy(chk));
}

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