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factor two introduced in non active only non state average two-rdm, it works with example.irp.f

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eginer 2023-02-27 15:45:09 +01:00
parent fe27080069
commit 3ba5d3b540
5 changed files with 37 additions and 27 deletions
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1
src/basis_correction/TODO
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@ -1,3 +1,4 @@
change all correlation functionals with the pbe_on_top general change all correlation functionals with the pbe_on_top general
factor 2 in two-rdm involved in: factor 2 in two-rdm involved in:
on-top, mu(r), pbe-on-top, sc_basis_corr and so on on-top, mu(r), pbe-on-top, sc_basis_corr and so on
casscf : state_av_act_2_rdm_spin_trace_mo

4
src/two_body_rdm/act_2_rdm.irp.f
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@ -44,6 +44,7 @@
endif endif
call wall_time(wall_2) call wall_time(wall_2)
print*,'Wall time to provide act_2_rdm_ab_mo',wall_2 - wall_1 print*,'Wall time to provide act_2_rdm_ab_mo',wall_2 - wall_1
act_2_rdm_ab_mo *= 2.d0
END_PROVIDER END_PROVIDER
@ -84,6 +85,7 @@
call wall_time(wall_2) call wall_time(wall_2)
print*,'Wall time to provide act_2_rdm_aa_mo',wall_2 - wall_1 print*,'Wall time to provide act_2_rdm_aa_mo',wall_2 - wall_1
act_2_rdm_aa_mo *= 2.d0
END_PROVIDER END_PROVIDER
@ -124,6 +126,7 @@
call wall_time(wall_2) call wall_time(wall_2)
print*,'Wall time to provide act_2_rdm_bb_mo',wall_2 - wall_1 print*,'Wall time to provide act_2_rdm_bb_mo',wall_2 - wall_1
act_2_rdm_bb_mo *= 2.d0
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [double precision, act_2_rdm_spin_trace_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb,N_states)] BEGIN_PROVIDER [double precision, act_2_rdm_spin_trace_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb,N_states)]
@ -161,6 +164,7 @@
call ezfio_set_two_body_rdm_io_two_body_rdm_spin_trace("Read") call ezfio_set_two_body_rdm_io_two_body_rdm_spin_trace("Read")
endif endif
act_2_rdm_spin_trace_mo *= 2.d0
call wall_time(wall_2) call wall_time(wall_2)
print*,'Wall time to provide act_2_rdm_spin_trace_mo',wall_2 - wall_1 print*,'Wall time to provide act_2_rdm_spin_trace_mo',wall_2 - wall_1
END_PROVIDER END_PROVIDER

47
src/two_body_rdm/example.irp.f
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@ -117,10 +117,10 @@ subroutine routine_active_only
endif endif
wee_ab(istate) += vijkl * rdmab wee_ab(istate) += 0.5d0 * vijkl * rdmab
wee_aa(istate) += vijkl * rdmaa wee_aa(istate) += 0.5d0 * vijkl * rdmaa
wee_bb(istate) += vijkl * rdmbb wee_bb(istate) += 0.5d0 * vijkl * rdmbb
wee_tot(istate) += vijkl * rdmtot wee_tot(istate) += 0.5d0 * vijkl * rdmtot
enddo enddo
enddo enddo
@ -144,13 +144,13 @@ subroutine routine_active_only
print*,'psi_energy_two_e(istate)= ',psi_energy_two_e(istate) print*,'psi_energy_two_e(istate)= ',psi_energy_two_e(istate)
print*,'--------------------------' print*,'--------------------------'
print*,'accu_aa = ',accu_aa print*,'accu_aa = ',accu_aa
print*,'N_a (N_a-1)/2 = ', elec_alpha_num*(elec_alpha_num-1)*0.5 print*,'N_a (N_a-1) = ', elec_alpha_num*(elec_alpha_num-1)
print*,'accu_bb = ',accu_bb print*,'accu_bb = ',accu_bb
print*,'N_b (N_b-1)/2 = ', elec_beta_num*(elec_beta_num-1)*0.5 print*,'2 N_b (N_b-1) = ', elec_beta_num*(elec_beta_num-1)*2
print*,'accu_ab = ',accu_ab print*,'accu_ab = ',accu_ab
print*,'N_a N_b = ', elec_beta_num*elec_alpha_num print*,'N_a N_b = ', elec_beta_num*elec_alpha_num
print*,'accu_tot = ',accu_tot print*,'accu_tot = ',accu_tot
print*,'Ne(Ne-1)/2 = ',(elec_num-1)*elec_num * 0.5 print*,'Ne(Ne-1)/2 = ',(elec_num-1)*elec_num
enddo enddo
wee_aa_st_av = 0.d0 wee_aa_st_av = 0.d0
wee_bb_st_av = 0.d0 wee_bb_st_av = 0.d0
@ -192,10 +192,10 @@ subroutine routine_active_only
print*,spin_trace,rdm_tot_st_av,dabs(spin_trace - rdm_tot_st_av) print*,spin_trace,rdm_tot_st_av,dabs(spin_trace - rdm_tot_st_av)
endif endif
wee_aa_st_av += vijkl * rdm_aa_st_av wee_aa_st_av += 0.5d0 * vijkl * rdm_aa_st_av
wee_bb_st_av += vijkl * rdm_bb_st_av wee_bb_st_av += 0.5d0 * vijkl * rdm_bb_st_av
wee_ab_st_av += vijkl * rdm_ab_st_av wee_ab_st_av += 0.5d0 * vijkl * rdm_ab_st_av
wee_tot_st_av += vijkl * rdm_tot_st_av wee_tot_st_av += 0.5d0 * vijkl * rdm_tot_st_av
enddo enddo
enddo enddo
enddo enddo
@ -279,10 +279,10 @@ subroutine routine_full_mos
rdmbb = full_occ_2_rdm_bb_mo(l,k,j,i,istate) rdmbb = full_occ_2_rdm_bb_mo(l,k,j,i,istate)
rdmtot = full_occ_2_rdm_spin_trace_mo(l,k,j,i,istate) rdmtot = full_occ_2_rdm_spin_trace_mo(l,k,j,i,istate)
wee_ab(istate) += vijkl * rdmab wee_ab(istate) += 0.5d0 * vijkl * rdmab
wee_aa(istate) += vijkl * rdmaa wee_aa(istate) += 0.5d0 * vijkl * rdmaa
wee_bb(istate) += vijkl * rdmbb wee_bb(istate) += 0.5d0 * vijkl * rdmbb
wee_tot(istate)+= vijkl * rdmtot wee_tot(istate)+= 0.5d0 * vijkl * rdmtot
enddo enddo
enddo enddo
aa_norm(istate) += full_occ_2_rdm_aa_mo(j,i,j,i,istate) aa_norm(istate) += full_occ_2_rdm_aa_mo(j,i,j,i,istate)
@ -310,18 +310,19 @@ subroutine routine_full_mos
print*,'Normalization of two-rdms ' print*,'Normalization of two-rdms '
print*,'' print*,''
print*,'aa_norm(istate) = ',aa_norm(istate) print*,'aa_norm(istate) = ',aa_norm(istate)
print*,'N_alpha(N_alpha-1)/2 = ',elec_num_tab(1) * (elec_num_tab(1) - 1)/2 print*,'N_alpha(N_alpha-1) = ',elec_num_tab(1) * (elec_num_tab(1) - 1)
print*,'' print*,''
print*,'bb_norm(istate) = ',bb_norm(istate) print*,'bb_norm(istate) = ',bb_norm(istate)
print*,'N_alpha(N_alpha-1)/2 = ',elec_num_tab(2) * (elec_num_tab(2) - 1)/2 print*,'N_alpha(N_alpha-1) = ',elec_num_tab(2) * (elec_num_tab(2) - 1)
print*,'' print*,''
print*,'ab_norm(istate) = ',ab_norm(istate) print*,'ab_norm(istate) = ',ab_norm(istate)
print*,'N_alpha * N_beta = ',elec_num_tab(1) * elec_num_tab(2) print*,'N_alpha * N_beta *2 = ',elec_num_tab(1) * elec_num_tab(2) * 2
print*,'' print*,''
print*,'tot_norm(istate) = ',tot_norm(istate) print*,'tot_norm(istate) = ',tot_norm(istate)
print*,'N(N-1)/2 = ',elec_num*(elec_num - 1)/2 print*,'N(N-1)/2 = ',elec_num*(elec_num - 1)
enddo enddo
return
wee_aa_st_av = 0.d0 wee_aa_st_av = 0.d0
wee_bb_st_av = 0.d0 wee_bb_st_av = 0.d0
wee_ab_st_av = 0.d0 wee_ab_st_av = 0.d0
@ -341,10 +342,10 @@ subroutine routine_full_mos
rdm_ab_st_av = state_av_full_occ_2_rdm_ab_mo(l,k,j,i) rdm_ab_st_av = state_av_full_occ_2_rdm_ab_mo(l,k,j,i)
rdm_tot_st_av = state_av_full_occ_2_rdm_spin_trace_mo(l,k,j,i) rdm_tot_st_av = state_av_full_occ_2_rdm_spin_trace_mo(l,k,j,i)
wee_aa_st_av += vijkl * rdm_aa_st_av wee_aa_st_av += 0.5d0 * vijkl * rdm_aa_st_av
wee_bb_st_av += vijkl * rdm_bb_st_av wee_bb_st_av += 0.5d0 * vijkl * rdm_bb_st_av
wee_ab_st_av += vijkl * rdm_ab_st_av wee_ab_st_av += 0.5d0 * vijkl * rdm_ab_st_av
wee_tot_st_av += vijkl * rdm_tot_st_av wee_tot_st_av += 0.5d0 * vijkl * rdm_tot_st_av
enddo enddo
enddo enddo
enddo enddo

9
src/two_body_rdm/state_av_act_2rdm.irp.f
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@ -34,6 +34,7 @@
call orb_range_2_rdm_state_av_openmp(state_av_act_2_rdm_ab_mo,n_act_orb,n_act_orb,list_act,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1)) call orb_range_2_rdm_state_av_openmp(state_av_act_2_rdm_ab_mo,n_act_orb,n_act_orb,list_act,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
call wall_time(wall_2) call wall_time(wall_2)
print*,'Wall time to provide state_av_act_2_rdm_ab_mo',wall_2 - wall_1 print*,'Wall time to provide state_av_act_2_rdm_ab_mo',wall_2 - wall_1
! state_av_act_2_rdm_ab_mo *= 2.d0
END_PROVIDER END_PROVIDER
@ -48,7 +49,7 @@
! !
! WHERE ALL ORBITALS (i,j,k,l) BELONGS TO AN ACTIVE SPACE DEFINED BY "list_act" ! WHERE ALL ORBITALS (i,j,k,l) BELONGS TO AN ACTIVE SPACE DEFINED BY "list_act"
! !
! THE NORMALIZATION (i.e. sum of diagonal elements) IS SET TO N_{\alpha}^{act} * (N_{\alpha}^{act} - 1)/2 ! THE NORMALIZATION (i.e. sum of diagonal elements) IS SET TO N_{\alpha}^{act} * (N_{\alpha}^{act} - 1)
! !
! !!!!! WARNING !!!!! ALL SLATER DETERMINANTS IN PSI_DET MUST BELONG TO AN ACTIVE SPACE DEFINED BY "list_act" ! !!!!! WARNING !!!!! ALL SLATER DETERMINANTS IN PSI_DET MUST BELONG TO AN ACTIVE SPACE DEFINED BY "list_act"
END_DOC END_DOC
@ -63,6 +64,7 @@
call orb_range_2_rdm_state_av_openmp(state_av_act_2_rdm_aa_mo,n_act_orb,n_act_orb,list_act,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1)) call orb_range_2_rdm_state_av_openmp(state_av_act_2_rdm_aa_mo,n_act_orb,n_act_orb,list_act,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
call wall_time(wall_2) call wall_time(wall_2)
print*,'Wall time to provide state_av_act_2_rdm_aa_mo',wall_2 - wall_1 print*,'Wall time to provide state_av_act_2_rdm_aa_mo',wall_2 - wall_1
! state_av_act_2_rdm_aa_mo *= 2.d0
END_PROVIDER END_PROVIDER
@ -76,7 +78,7 @@
! !
! WHERE ALL ORBITALS (i,j,k,l) BELONGS TO AN ACTIVE SPACE DEFINED BY "list_act" ! WHERE ALL ORBITALS (i,j,k,l) BELONGS TO AN ACTIVE SPACE DEFINED BY "list_act"
! !
! THE NORMALIZATION (i.e. sum of diagonal elements) IS SET TO N_{\beta}^{act} * (N_{\beta}^{act} - 1)/2 ! THE NORMALIZATION (i.e. sum of diagonal elements) IS SET TO N_{\beta}^{act} * (N_{\beta}^{act} - 1)
! !
! !!!!! WARNING !!!!! ALL SLATER DETERMINANTS IN PSI_DET MUST BELONG TO AN ACTIVE SPACE DEFINED BY "list_act" ! !!!!! WARNING !!!!! ALL SLATER DETERMINANTS IN PSI_DET MUST BELONG TO AN ACTIVE SPACE DEFINED BY "list_act"
END_DOC END_DOC
@ -91,6 +93,7 @@
call orb_range_2_rdm_state_av_openmp(state_av_act_2_rdm_bb_mo,n_act_orb,n_act_orb,list_act,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1)) call orb_range_2_rdm_state_av_openmp(state_av_act_2_rdm_bb_mo,n_act_orb,n_act_orb,list_act,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
call wall_time(wall_2) call wall_time(wall_2)
print*,'Wall time to provide state_av_act_2_rdm_bb_mo',wall_2 - wall_1 print*,'Wall time to provide state_av_act_2_rdm_bb_mo',wall_2 - wall_1
! state_av_act_2_rdm_bb_mo *= 2.d0
END_PROVIDER END_PROVIDER
@ -104,7 +107,7 @@
! !
! WHERE ALL ORBITALS (i,j,k,l) BELONGS TO AN ACTIVE SPACE DEFINED BY "list_act" ! WHERE ALL ORBITALS (i,j,k,l) BELONGS TO AN ACTIVE SPACE DEFINED BY "list_act"
! !
! THE NORMALIZATION (i.e. sum of diagonal elements) IS SET TO N_{elec} * (N_{elec} - 1)/2 ! THE NORMALIZATION (i.e. sum of diagonal elements) IS SET TO N_{elec} * (N_{elec} - 1)
! !
! !!!!! WARNING !!!!! ALL SLATER DETERMINANTS IN PSI_DET MUST BELONG TO AN ACTIVE SPACE DEFINED BY "list_act" ! !!!!! WARNING !!!!! ALL SLATER DETERMINANTS IN PSI_DET MUST BELONG TO AN ACTIVE SPACE DEFINED BY "list_act"
END_DOC END_DOC

3
src/two_body_rdm/two_e_dm_mo.irp.f
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@ -29,7 +29,8 @@ BEGIN_PROVIDER [double precision, two_e_dm_mo, (mo_num,mo_num,mo_num,mo_num)]
enddo enddo
enddo enddo
enddo enddo
two_e_dm_mo(:,:,:,:) = two_e_dm_mo(:,:,:,:) * 2.d0 two_e_dm_mo(:,:,:,:) = two_e_dm_mo(:,:,:,:)
! * 2.d0
END_PROVIDER END_PROVIDER