mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-08-29 04:12:00 +02:00
changed the factor 2 in basis_correction and mu_of_r in order to adapt to new normalization factor
Some checks failed
continuous-integration/drone/push Build is failing
Some checks failed
continuous-integration/drone/push Build is failing
This commit is contained in:
parent
8515fcf93f
commit
b51d72d5b9
@ -41,13 +41,15 @@
|
||||
|
||||
if(mu_of_r_potential == "cas_ful")then
|
||||
! You take the on-top of the CAS wave function which is computed with mu(r)
|
||||
on_top = on_top_cas_mu_r(ipoint,istate)
|
||||
! factor 2 because convention N(N-1)/ 2 in provider on_top_cas_mu_r
|
||||
on_top = 2.d0 * on_top_cas_mu_r(ipoint,istate)
|
||||
else
|
||||
! You take the on-top of the CAS wave function computed separately
|
||||
! No factor 2 because convention N(N-1) in provider total_cas_on_top_density
|
||||
on_top = total_cas_on_top_density(ipoint,istate)
|
||||
endif
|
||||
! We take the extrapolated on-top pair density * 2 because of normalization
|
||||
on_top_extrap = 2.d0 * mu_correction_of_on_top(mu,on_top)
|
||||
! We take the extrapolated on-top pair density
|
||||
on_top_extrap = mu_correction_of_on_top(mu,on_top)
|
||||
|
||||
call ec_md_pbe_on_top_general(mu,rho_a,rho_b,grad_rho_a,grad_rho_b,on_top_extrap,eps_c_md_on_top_PBE)
|
||||
|
||||
@ -103,13 +105,15 @@
|
||||
|
||||
if(mu_of_r_potential == "cas_ful")then
|
||||
! You take the on-top of the CAS wave function which is computed with mu(r)
|
||||
on_top = on_top_cas_mu_r(ipoint,istate)
|
||||
! factor 2 because convention N(N-1)/ 2 in provider on_top_cas_mu_r
|
||||
on_top = 2.d0 * on_top_cas_mu_r(ipoint,istate)
|
||||
else
|
||||
! You take the on-top of the CAS wave function computed separately
|
||||
! No factor 2 because convention N(N-1) in provider total_cas_on_top_density
|
||||
on_top = total_cas_on_top_density(ipoint,istate)
|
||||
endif
|
||||
! We take the extrapolated on-top pair density * 2 because of normalization
|
||||
on_top_extrap = 2.d0 * mu_correction_of_on_top(mu,on_top)
|
||||
! We take the extrapolated on-top pair density
|
||||
on_top_extrap = mu_correction_of_on_top(mu,on_top)
|
||||
|
||||
call ec_md_pbe_on_top_general(mu,rho_a,rho_b,grad_rho_a,grad_rho_b,on_top_extrap,eps_c_md_on_top_PBE)
|
||||
|
||||
@ -165,13 +169,15 @@
|
||||
|
||||
if(mu_of_r_potential == "cas_ful")then
|
||||
! You take the on-top of the CAS wave function which is computed with mu(r)
|
||||
on_top = on_top_cas_mu_r(ipoint,istate)
|
||||
! factor 2 because convention N(N-1)/ 2 in provider on_top_cas_mu_r
|
||||
on_top = 1.d0 * on_top_cas_mu_r(ipoint,istate)
|
||||
else
|
||||
! You take the on-top of the CAS wave function computed separately
|
||||
! No factor 2 because convention N(N-1) in provider total_cas_on_top_density
|
||||
on_top = total_cas_on_top_density(ipoint,istate)
|
||||
endif
|
||||
! We DO NOT take the extrapolated on-top pair density, but there is * 2 because of normalization
|
||||
on_top_extrap = 2.d0 * on_top
|
||||
! We DO NOT take the extrapolated on-top pair density
|
||||
on_top_extrap = on_top
|
||||
|
||||
call ec_md_pbe_on_top_general(mu,rho_a,rho_b,grad_rho_a,grad_rho_b,on_top_extrap,eps_c_md_on_top_PBE)
|
||||
|
||||
|
@ -194,7 +194,7 @@ subroutine give_f_aa_val_ab(r1,r2,f_aa_val_ab,two_bod_dens,istate)
|
||||
do b = 1, n_act_orb ! 2
|
||||
do c = 1, n_act_orb ! 1
|
||||
do d = 1, n_act_orb ! 2
|
||||
rho = mos_array_act_r1(c) * mos_array_act_r2(d) * act_2_rdm_ab_mo(d,c,b,a,istate)
|
||||
rho = mos_array_act_r1(c) * mos_array_act_r2(d) * 0.5d0 * act_2_rdm_ab_mo(d,c,b,a,istate)
|
||||
rho_tilde(b,a) += rho
|
||||
two_bod_dens += rho * mos_array_act_r1(a) * mos_array_act_r2(b)
|
||||
enddo
|
||||
|
@ -74,7 +74,7 @@ BEGIN_PROVIDER [double precision, full_occ_2_rdm_cntrctd_trans, (n_points_final_
|
||||
do j = 1, n_core_inact_act_orb
|
||||
do i = 1, n_core_inact_act_orb
|
||||
! 1 2 1 2
|
||||
full_occ_2_rdm_cntrctd_trans(ipoint,k,l,istate) += full_occ_2_rdm_ab_mo(i,j,k,l,istate) * core_inact_act_mos_in_r_array(j,ipoint) * core_inact_act_mos_in_r_array(i,ipoint)
|
||||
full_occ_2_rdm_cntrctd_trans(ipoint,k,l,istate) += 0.5d0 * full_occ_2_rdm_ab_mo(i,j,k,l,istate) * core_inact_act_mos_in_r_array(j,ipoint) * core_inact_act_mos_in_r_array(i,ipoint)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
Loading…
Reference in New Issue
Block a user