quantum_package/plugins/CAS_SD_ZMQ/energy.irp.f

BEGIN_PROVIDER [ double precision, pt2_E0_denominator, (N_states) ]
 implicit none
 BEGIN_DOC
 ! E0 in the denominator of the PT2
 END_DOC
 pt2_E0_denominator(1:N_states) = CI_electronic_energy(1:N_states)
! pt2_E0_denominator(1:N_states) = HF_energy - nuclear_repulsion
! pt2_E0_denominator(1:N_states) = barycentric_electronic_energy(1:N_states)
 call write_double(6,pt2_E0_denominator(1)+nuclear_repulsion, 'PT2 Energy denominator')
END_PROVIDER
Introduced CASSD ZMQ 2016-11-14 15:50:28 +01:00			`BEGIN_PROVIDER [ double precision, pt2_E0_denominator, (N_states) ]`
			`implicit none`
			`BEGIN_DOC`
			`! E0 in the denominator of the PT2`
			`END_DOC`
Fixed travis tests 2016-11-14 19:43:07 +01:00			`pt2_E0_denominator(1:N_states) = CI_electronic_energy(1:N_states)`
			`! pt2_E0_denominator(1:N_states) = HF_energy - nuclear_repulsion`
			`! pt2_E0_denominator(1:N_states) = barycentric_electronic_energy(1:N_states)`
Introduced CASSD ZMQ 2016-11-14 15:50:28 +01:00			`call write_double(6,pt2_E0_denominator(1)+nuclear_repulsion, 'PT2 Energy denominator')`
			`END_PROVIDER`