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Minor changes in mp2

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This commit is contained in:
Anthony Scemama 2017-05-31 02:34:54 +02:00
parent 0fdd35c934
commit 9c234b2d46
1 changed files with 2 additions and 1 deletions
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3
plugins/MP2/mp2_wf.irp.f
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@ -26,7 +26,7 @@ subroutine run
psi_coef = psi_coef_sorted psi_coef = psi_coef_sorted
touch N_det psi_det psi_coef touch N_det psi_det psi_coef
do i=N_det,1,-1 do i=N_det,1,-1
if (dabs(psi_coef(i,1)) <= 1.d-15) then if (dabs(psi_coef(i,1)) <= 1.d-8) then
N_det -= 1 N_det -= 1
endif endif
enddo enddo
@ -36,6 +36,7 @@ subroutine run
print *, 'E = ', HF_energy print *, 'E = ', HF_energy
print *, 'E_before +PT2 = ', HF_energy+pt2(1) print *, 'E_before +PT2 = ', HF_energy+pt2(1)
N_det = min(N_det,N_det_max) N_det = min(N_det,N_det_max)
touch N_det psi_det psi_coef
call save_wavefunction call save_wavefunction
call ezfio_set_mp2_energy(HF_energy+pt2(1)) call ezfio_set_mp2_energy(HF_energy+pt2(1))
deallocate(pt2,norm_pert,H_pert_diag) deallocate(pt2,norm_pert,H_pert_diag)