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Bug fixed in perturbation_projected_sc2

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This commit is contained in:
Manu 2014-08-16 19:00:29 +02:00
parent 6f805d17d5
commit 8a966ed732
2 changed files with 7 additions and 8 deletions
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6
src/CISD_SC2_selected/cisd_sc2_selection.irp.f
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@ -11,7 +11,7 @@ program cisd_sc2_selected
allocate (pt2(N_st), norm_pert(N_st), H_pert_diag(N_st),E_old(N_st)) allocate (pt2(N_st), norm_pert(N_st), H_pert_diag(N_st),E_old(N_st))
pt2 = 1.d0 pt2 = 1.d0
perturbation = "epstein_nesbet_sc2_projected" perturbation = "epstein_nesbet_sc2"
E_old(1) = HF_energy E_old(1) = HF_energy
davidson_threshold = 1.d-6 davidson_threshold = 1.d-6
if (N_det > n_det_max_cisd_sc2) then if (N_det > n_det_max_cisd_sc2) then
@ -81,9 +81,6 @@ program cisd_sc2_selected
print *, 'PT2(SC2) = ', pt2(i) print *, 'PT2(SC2) = ', pt2(i)
print *, 'E(SC2) = ', CI_SC2_energy(i) print *, 'E(SC2) = ', CI_SC2_energy(i)
print *, 'E_before(SC2)+PT2(SC2) = ', (CI_SC2_energy(i)+pt2(i)) print *, 'E_before(SC2)+PT2(SC2) = ', (CI_SC2_energy(i)+pt2(i))
if(i==1)then
print *, 'E(SC2)+PT2(projctd)SC2 = ', (CI_SC2_energy(i)+H_pert_diag(i))
endif
print*,'greater coeficient of the state : ',dabs(psi_coef(imax,i)) print*,'greater coeficient of the state : ',dabs(psi_coef(imax,i))
call get_excitation_degree(ref_bitmask,psi_det(1,1,imax),degree,N_int) call get_excitation_degree(ref_bitmask,psi_det(1,1,imax),degree,N_int)
@ -92,5 +89,6 @@ program cisd_sc2_selected
enddo enddo
print*,'coucou' print*,'coucou'
endif endif
call save_wavefunction
deallocate(pt2,norm_pert,H_pert_diag) deallocate(pt2,norm_pert,H_pert_diag)
end end

9
src/Perturbation/pert_sc2.irp.f
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@ -35,8 +35,11 @@ subroutine pt2_epstein_nesbet_SC2_projected(det_pert,c_pert,e_2_pert,H_pert_diag
integer :: i,j,degree,l integer :: i,j,degree,l
double precision :: diag_H_mat_elem,accu_e_corr,hij,h0j,h,delta_E double precision :: diag_H_mat_elem,accu_e_corr,hij,h0j,h,delta_E
double precision :: repeat_all_e_corr,accu_e_corr_tmp,e_2_pert_fonda double precision :: repeat_all_e_corr,accu_e_corr_tmp,e_2_pert_fonda
ASSERT (Nint == N_int) ASSERT (Nint == N_int)
ASSERT (Nint > 0) ASSERT (Nint > 0)
double precision :: tmp
call i_H_psi_SC2(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det_selectors,psi_selectors_size,N_st,i_H_psi_array,idx_repeat) call i_H_psi_SC2(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det_selectors,psi_selectors_size,N_st,i_H_psi_array,idx_repeat)
accu_e_corr = 0.d0 accu_e_corr = 0.d0
!$IVDEP !$IVDEP
@ -45,10 +48,8 @@ subroutine pt2_epstein_nesbet_SC2_projected(det_pert,c_pert,e_2_pert,H_pert_diag
enddo enddo
h = diag_H_mat_elem(det_pert,Nint) + accu_e_corr h = diag_H_mat_elem(det_pert,Nint) + accu_e_corr
delta_E = (CI_SC2_electronic_energy(1) - h)
delta_E = 1.d0/delta_E
c_pert(1) = i_H_psi_array(1) * delta_E c_pert(1) = i_H_psi_array(1) /(CI_SC2_electronic_energy(1) - h)
e_2_pert(1) = i_H_psi_array(1) * c_pert(1) e_2_pert(1) = i_H_psi_array(1) * c_pert(1)
do i =2,N_st do i =2,N_st
@ -76,7 +77,7 @@ subroutine pt2_epstein_nesbet_SC2_projected(det_pert,c_pert,e_2_pert,H_pert_diag
if(degree==4)then if(degree==4)then
! <psi|delta_H|psi> ! <psi|delta_H|psi>
call i_H_j(ref_bitmask,det_pert,Nint,h0j) call i_H_j(ref_bitmask,det_pert,Nint,h0j)
H_pert_diag(1) = c_pert(1) * h0j/coef_hf_selector H_pert_diag(1) = e_2_pert(1)
e_2_pert_fonda = H_pert_diag(1) e_2_pert_fonda = H_pert_diag(1)
do i = 1, N_st do i = 1, N_st
do j = 1, idx_repeat(0) do j = 1, idx_repeat(0)