diff --git a/src/dft_utils_in_r/ao_in_r.irp.f b/src/dft_utils_in_r/ao_in_r.irp.f index 6abda550..a98afd5d 100644 --- a/src/dft_utils_in_r/ao_in_r.irp.f +++ b/src/dft_utils_in_r/ao_in_r.irp.f @@ -122,6 +122,10 @@ BEGIN_PROVIDER[double precision, aos_grad_in_r_array_transp_bis, (n_points_final_grid,ao_num,3)] implicit none + BEGIN_DOC +! Transposed gradients +! + END_DOC integer :: i,j,m double precision :: aos_array(ao_num), r(3) double precision :: aos_grad_array(3,ao_num) diff --git a/src/mo_guess/h_core_guess_routine.irp.f b/src/mo_guess/h_core_guess_routine.irp.f index 9c5e76ff..246dfef2 100644 --- a/src/mo_guess/h_core_guess_routine.irp.f +++ b/src/mo_guess/h_core_guess_routine.irp.f @@ -9,7 +9,5 @@ subroutine hcore_guess size(mo_one_e_integrals,1), & size(mo_one_e_integrals,2),label,1,.false.) call save_mos -! SOFT_TOUCH mo_coef mo_label TOUCH mo_coef mo_label - print*,'mo_one_e_integrals(1,1) = ',mo_one_e_integrals(1,1) end diff --git a/src/mu_of_r/mu_of_r_conditions.irp.f b/src/mu_of_r/mu_of_r_conditions.irp.f index b35a2a8a..148c65b3 100644 --- a/src/mu_of_r/mu_of_r_conditions.irp.f +++ b/src/mu_of_r/mu_of_r_conditions.irp.f @@ -28,8 +28,6 @@ mu_of_r_prov(ipoint,istate) = mu_of_r_hf(ipoint) else if(mu_of_r_potential.EQ."cas_ful".or.mu_of_r_potential.EQ."cas_truncated")then mu_of_r_prov(ipoint,istate) = mu_of_r_psi_cas(ipoint,istate) - else if(mu_of_r_potential.EQ."transcorr")then - mu_of_r_prov(ipoint,istate) = mu_of_r_transcorr(ipoint,istate) else print*,'you requested the following mu_of_r_potential' print*,mu_of_r_potential @@ -126,47 +124,6 @@ print*,'Time to provide mu_of_r_psi_cas = ',wall1-wall0 END_PROVIDER - BEGIN_PROVIDER [double precision, mu_of_r_transcorr, (n_points_final_grid,N_states) ] - implicit none - BEGIN_DOC - ! mu(r) computed with a wave function developped in an active space - ! - ! corresponds to \sqrt(pi) * (W(0) + 1/4)/3 - ! - ! !!!!!! WARNING !!!!!! if no_core_density == .True. then all contributions from the core orbitals - ! - ! in the one- and two-body density matrix are excluded - ! - ! - END_DOC - integer :: ipoint,istate - double precision :: wall0,wall1,f_psi,on_top,w_psi,sqpi - print*,'providing mu_of_r_transcorr ...' - call wall_time(wall0) - sqpi = dsqrt(dacos(-1.d0)) - - provide f_psi_cas_ab - !$OMP PARALLEL DO & - !$OMP DEFAULT (NONE) & - !$OMP PRIVATE (ipoint,f_psi,on_top,w_psi,istate) & - !$OMP SHARED (n_points_final_grid,mu_of_r_transcorr,f_psi_cas_ab,on_top_cas_mu_r,sqpi,N_states) - do istate = 1, N_states - do ipoint = 1, n_points_final_grid - f_psi = f_psi_cas_ab(ipoint,istate) - on_top = on_top_cas_mu_r(ipoint,istate) - if(on_top.le.1.d-12.or.f_psi.le.0.d0.or.f_psi * on_top.lt.0.d0)then - w_psi = 1.d+10 - else - w_psi = f_psi / on_top - endif - mu_of_r_transcorr(ipoint,istate) = (0.25d0 + w_psi) * sqpi / 3.d0 - enddo - enddo - !$OMP END PARALLEL DO - call wall_time(wall1) - print*,'Time to provide mu_of_r_transcorr = ',wall1-wall0 - END_PROVIDER - BEGIN_PROVIDER [double precision, mu_average_prov, (N_states)] implicit none @@ -192,26 +149,3 @@ enddo END_PROVIDER - BEGIN_PROVIDER [double precision, mu_average_trans_corr, (N_states)] - implicit none - BEGIN_DOC - ! average value of mu(r) weighted with the total one-e density and divised by the number of electrons - ! - ! !!!!!! WARNING !!!!!! if no_core_density == .True. then all contributions from the core orbitals - ! - ! in the one- and two-body density matrix are excluded - END_DOC - integer :: ipoint,istate - double precision :: weight,density - mu_average_trans_corr = 0.d0 - do istate = 1, N_states - do ipoint = 1, n_points_final_grid - weight =final_weight_at_r_vector(ipoint) - density = one_e_dm_and_grad_alpha_in_r(4,ipoint,istate) & - + one_e_dm_and_grad_beta_in_r(4,ipoint,istate) - if(mu_of_r_transcorr(ipoint,istate).gt.1.d+09)cycle - mu_average_trans_corr(istate) += mu_of_r_transcorr(ipoint,istate) * weight * density - enddo - mu_average_trans_corr(istate) = mu_average_trans_corr(istate) / elec_num_grid_becke(istate) - enddo - END_PROVIDER