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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev

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Anthony Scemama 2019-12-17 11:36:20 +01:00
commit 0da7d27422
1 changed files with 6 additions and 5 deletions
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src/cipsi/run_pt2_slave.irp.f
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@ -31,11 +31,12 @@ subroutine run_pt2_slave(thread,iproc,energy)
double precision, intent(in) :: energy(N_states_diag) double precision, intent(in) :: energy(N_states_diag)
integer, intent(in) :: thread, iproc integer, intent(in) :: thread, iproc
if (N_det > nproc*(elec_alpha_num * (mo_num-elec_alpha_num))**2) then
call run_pt2_slave_large(thread,iproc,energy) call run_pt2_slave_large(thread,iproc,energy)
else ! if (N_det > nproc*(elec_alpha_num * (mo_num-elec_alpha_num))**2) then
call run_pt2_slave_small(thread,iproc,energy) ! call run_pt2_slave_large(thread,iproc,energy)
endif ! else
! call run_pt2_slave_small(thread,iproc,energy)
! endif
end end
subroutine run_pt2_slave_small(thread,iproc,energy) subroutine run_pt2_slave_small(thread,iproc,energy)