diff --git a/config/ifort.cfg b/config/ifort.cfg index 72a3406f..d40ba26c 100644 --- a/config/ifort.cfg +++ b/config/ifort.cfg @@ -19,7 +19,7 @@ IRPF90_FLAGS : --ninja --align=32 # [OPTION] MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below -CACHE : 1 ; Enable cache_compile.py +CACHE : 0 ; Enable cache_compile.py OPENMP : 1 ; Append OpenMP flags # Optimization flags diff --git a/src/data_energy_and_density/EZFIO.cfg b/src/aux_quantities/EZFIO.cfg similarity index 100% rename from src/data_energy_and_density/EZFIO.cfg rename to src/aux_quantities/EZFIO.cfg diff --git a/src/data_energy_and_density/NEED b/src/aux_quantities/NEED similarity index 100% rename from src/data_energy_and_density/NEED rename to src/aux_quantities/NEED diff --git a/src/data_energy_and_density/README.rst b/src/aux_quantities/README.rst similarity index 100% rename from src/data_energy_and_density/README.rst rename to src/aux_quantities/README.rst diff --git a/src/data_energy_and_density/save_one_body_dm.irp.f b/src/aux_quantities/save_one_body_dm.irp.f similarity index 67% rename from src/data_energy_and_density/save_one_body_dm.irp.f rename to src/aux_quantities/save_one_body_dm.irp.f index 7d65e901..67964131 100644 --- a/src/data_energy_and_density/save_one_body_dm.irp.f +++ b/src/aux_quantities/save_one_body_dm.irp.f @@ -1,7 +1,7 @@ program save_one_body_dm implicit none BEGIN_DOC -! programs that computes the one body density on the mo basis for alpha and beta electrons from the wave function stored in the EZFIO folder, and then save it into the EZFIO folder data_energy_and_density. +! programs that computes the one body density on the mo basis for alpha and beta electrons from the wave function stored in the EZFIO folder, and then save it into the EZFIO folder aux_quantities. ! ! Then, the global variable data_one_body_alpha_dm_mo and data_one_body_beta_dm_mo will automatically read the density in a further calculation. ! @@ -15,6 +15,6 @@ end subroutine routine - call ezfio_set_data_energy_and_density_data_one_body_alpha_dm_mo(one_body_dm_mo_alpha) - call ezfio_set_data_energy_and_density_data_one_body_beta_dm_mo(one_body_dm_mo_beta) + call ezfio_set_aux_quantities_data_one_body_alpha_dm_mo(one_body_dm_mo_alpha) + call ezfio_set_aux_quantities_data_one_body_beta_dm_mo(one_body_dm_mo_beta) end diff --git a/src/davidson/u0_h_u0_bielec.irp.f b/src/davidson/u0_wee_u0.irp.f similarity index 98% rename from src/davidson/u0_h_u0_bielec.irp.f rename to src/davidson/u0_wee_u0.irp.f index 8092213c..a1725fde 100644 --- a/src/davidson/u0_h_u0_bielec.irp.f +++ b/src/davidson/u0_wee_u0.irp.f @@ -304,7 +304,7 @@ subroutine H_S2_u_0_bielec_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istar ASSERT (lrow <= N_det_alpha_unique) tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, lrow) - call i_H_j_mono_spin_bielec( tmp_det, tmp_det2, $N_int, 1, hij) + call i_Wee_j_mono( tmp_det, tmp_det2, $N_int, 1, hij) do l=1,N_st v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,l_a) @@ -384,7 +384,7 @@ subroutine H_S2_u_0_bielec_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istar ASSERT (lcol <= N_det_beta_unique) tmp_det2(1:$N_int,2) = psi_det_beta_unique (1:$N_int, lcol) - call i_H_j_mono_spin_bielec( tmp_det, tmp_det2, $N_int, 2, hij) + call i_Wee_j_mono( tmp_det, tmp_det2, $N_int, 2, hij) l_a = psi_bilinear_matrix_transp_order(l_b) ASSERT (l_a <= N_det) do l=1,N_st @@ -430,9 +430,9 @@ subroutine H_S2_u_0_bielec_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istar tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow) tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol) - double precision, external :: diag_H_mat_elem_bielec, diag_S_mat_elem + double precision, external :: diag_wee_mat_elem, diag_S_mat_elem - hij = diag_H_mat_elem_bielec(tmp_det,$N_int) + hij = diag_wee_mat_elem(tmp_det,$N_int) sij = diag_S_mat_elem(tmp_det,$N_int) do l=1,N_st v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,k_a) diff --git a/src/density_for_dft/NEED b/src/density_for_dft/NEED index 80fba7c9..364f4341 100644 --- a/src/density_for_dft/NEED +++ b/src/density_for_dft/NEED @@ -1,3 +1,3 @@ determinants dft_keywords -data_energy_and_density +aux_quantities diff --git a/src/determinants/mono_excitations_bielec.irp.f b/src/determinants/mono_excitations_bielec.irp.f index dd3ff689..92d11ebd 100644 --- a/src/determinants/mono_excitations_bielec.irp.f +++ b/src/determinants/mono_excitations_bielec.irp.f @@ -1,5 +1,5 @@ use bitmasks -subroutine get_mono_excitation_from_fock_bielec(det_1,det_2,h,p,spin,phase,hij) +subroutine mono_excitation_wee(det_1,det_2,h,p,spin,phase,hij) use bitmasks implicit none integer,intent(in) :: h,p,spin @@ -23,7 +23,7 @@ subroutine get_mono_excitation_from_fock_bielec(det_1,det_2,h,p,spin,phase,hij) enddo call bitstring_to_list_ab(hole, occ_hole, n_occ_ab_hole, N_int) call bitstring_to_list_ab(partcl, occ_partcl, n_occ_ab_partcl, N_int) - hij = fock_operator_bielec_closed_shell_ref_bitmask(h,p) + hij = fock_wee_closed_shell(h,p) ! holes :: direct terms do i0 = 1, n_occ_ab_hole(1) i = occ_hole(i0,1) @@ -60,7 +60,7 @@ subroutine get_mono_excitation_from_fock_bielec(det_1,det_2,h,p,spin,phase,hij) end -BEGIN_PROVIDER [double precision, fock_operator_bielec_closed_shell_ref_bitmask, (mo_tot_num, mo_tot_num) ] +BEGIN_PROVIDER [double precision, fock_wee_closed_shell, (mo_tot_num, mo_tot_num) ] implicit none integer :: i0,j0,i,j,k0,k integer :: n_occ_ab(2) @@ -92,8 +92,8 @@ BEGIN_PROVIDER [double precision, fock_operator_bielec_closed_shell_ref_bitmask, k = occ(k0,1) accu += 2.d0 * array_coulomb(k) - array_exchange(k) enddo - fock_operator_bielec_closed_shell_ref_bitmask(i,j) = accu - fock_operator_bielec_closed_shell_ref_bitmask(j,i) = accu + fock_wee_closed_shell(i,j) = accu + fock_wee_closed_shell(j,i) = accu enddo enddo @@ -109,8 +109,8 @@ BEGIN_PROVIDER [double precision, fock_operator_bielec_closed_shell_ref_bitmask, k = occ(k0,1) accu += 2.d0 * array_coulomb(k) - array_exchange(k) enddo - fock_operator_bielec_closed_shell_ref_bitmask(i,j) = accu - fock_operator_bielec_closed_shell_ref_bitmask(j,i) = accu + fock_wee_closed_shell(i,j) = accu + fock_wee_closed_shell(j,i) = accu enddo enddo @@ -126,8 +126,8 @@ BEGIN_PROVIDER [double precision, fock_operator_bielec_closed_shell_ref_bitmask, k = occ(k0,1) accu += 2.d0 * array_coulomb(k) - array_exchange(k) enddo - fock_operator_bielec_closed_shell_ref_bitmask(i,j) = accu - fock_operator_bielec_closed_shell_ref_bitmask(j,i) = accu + fock_wee_closed_shell(i,j) = accu + fock_wee_closed_shell(j,i) = accu enddo enddo diff --git a/src/determinants/slater_rules_mono_bielec.irp.f b/src/determinants/slater_rules_wee_mono.irp.f similarity index 95% rename from src/determinants/slater_rules_mono_bielec.irp.f rename to src/determinants/slater_rules_wee_mono.irp.f index c9babbe3..447ecb6d 100644 --- a/src/determinants/slater_rules_mono_bielec.irp.f +++ b/src/determinants/slater_rules_wee_mono.irp.f @@ -1,5 +1,5 @@ -subroutine i_H_j_mono_spin_bielec(key_i,key_j,Nint,spin,hij) +subroutine i_Wee_j_mono(key_i,key_j,Nint,spin,hij) use bitmasks implicit none BEGIN_DOC @@ -15,11 +15,11 @@ subroutine i_H_j_mono_spin_bielec(key_i,key_j,Nint,spin,hij) PROVIDE big_array_exchange_integrals mo_bielec_integrals_in_map call get_mono_excitation_spin(key_i(1,spin),key_j(1,spin),exc,phase,Nint) - call get_mono_excitation_from_fock_bielec(key_i,key_j,exc(1,1),exc(1,2),spin,phase,hij) + call mono_excitation_wee(key_i,key_j,exc(1,1),exc(1,2),spin,phase,hij) end -double precision function diag_H_mat_elem_bielec(det_in,Nint) +double precision function diag_wee_mat_elem(det_in,Nint) implicit none BEGIN_DOC ! Computes @@ -52,7 +52,7 @@ double precision function diag_H_mat_elem_bielec(det_in,Nint) nexc(2) = nexc(2) + popcnt(hole(i,2)) enddo - diag_H_mat_elem_bielec = bi_elec_ref_bitmask_energy + diag_wee_mat_elem = bi_elec_ref_bitmask_energy if (nexc(1)+nexc(2) == 0) then return endif @@ -74,9 +74,9 @@ double precision function diag_H_mat_elem_bielec(det_in,Nint) nb = elec_num_tab(iand(ispin,1)+1) do i=1,nexc(ispin) !DIR$ FORCEINLINE - call ac_operator_bielec( occ_particle(i,ispin), ispin, det_tmp, diag_H_mat_elem_bielec, Nint,na,nb) + call ac_operator_bielec( occ_particle(i,ispin), ispin, det_tmp, diag_wee_mat_elem, Nint,na,nb) !DIR$ FORCEINLINE - call a_operator_bielec ( occ_hole (i,ispin), ispin, det_tmp, diag_H_mat_elem_bielec, Nint,na,nb) + call a_operator_bielec ( occ_hole (i,ispin), ispin, det_tmp, diag_wee_mat_elem, Nint,na,nb) enddo enddo end @@ -352,10 +352,10 @@ subroutine i_H_j_bielec(key_i,key_j,Nint,hij) p = exc(1,2,2) spin = 2 endif - call get_mono_excitation_from_fock_bielec(key_i,key_j,p,m,spin,phase,hij) + call mono_excitation_wee(key_i,key_j,p,m,spin,phase,hij) case (0) - double precision :: diag_H_mat_elem_bielec - hij = diag_H_mat_elem_bielec(key_i,Nint) + double precision :: diag_wee_mat_elem + hij = diag_wee_mat_elem(key_i,Nint) end select end diff --git a/src/dft_utils_on_grid/NEED b/src/dft_utils_in_r/NEED similarity index 100% rename from src/dft_utils_on_grid/NEED rename to src/dft_utils_in_r/NEED diff --git a/src/dft_utils_on_grid/ao_on_grid.irp.f b/src/dft_utils_in_r/ao_on_grid.irp.f similarity index 100% rename from src/dft_utils_on_grid/ao_on_grid.irp.f rename to src/dft_utils_in_r/ao_on_grid.irp.f diff --git a/src/dft_utils_on_grid/density_matrices_in_real_space.irp.f b/src/dft_utils_in_r/dm_in_r.irp.f similarity index 100% rename from src/dft_utils_on_grid/density_matrices_in_real_space.irp.f rename to src/dft_utils_in_r/dm_in_r.irp.f diff --git a/src/dft_utils_on_grid/mo_on_grid.irp.f b/src/dft_utils_in_r/mo_on_grid.irp.f similarity index 100% rename from src/dft_utils_on_grid/mo_on_grid.irp.f rename to src/dft_utils_in_r/mo_on_grid.irp.f diff --git a/src/dft_utils_one_body/NEED b/src/dft_utils_one_e/NEED similarity index 83% rename from src/dft_utils_one_body/NEED rename to src/dft_utils_one_e/NEED index 3565cb66..a7a531f8 100644 --- a/src/dft_utils_one_body/NEED +++ b/src/dft_utils_one_e/NEED @@ -1,5 +1,5 @@ density_for_dft -dft_utils_on_grid +dft_utils_in_r mo_one_e_integrals mo_two_e_integrals ao_one_e_integrals diff --git a/src/dft_utils_one_body/README.rst b/src/dft_utils_one_e/README.rst similarity index 100% rename from src/dft_utils_one_body/README.rst rename to src/dft_utils_one_e/README.rst diff --git a/src/dft_utils_one_body/e_c_e_x_specific_prov.irp.f b/src/dft_utils_one_e/e_xc.irp.f similarity index 100% rename from src/dft_utils_one_body/e_c_e_x_specific_prov.irp.f rename to src/dft_utils_one_e/e_xc.irp.f diff --git a/src/dft_utils_one_e/e_xc_general.irp.f b/src/dft_utils_one_e/e_xc_general.irp.f new file mode 100644 index 00000000..577882b4 --- /dev/null +++ b/src/dft_utils_one_e/e_xc_general.irp.f @@ -0,0 +1,38 @@ + + BEGIN_PROVIDER [double precision, energy_x, (N_states)] + &BEGIN_PROVIDER [double precision, energy_c, (N_states)] + implicit none + BEGIN_DOC + ! correlation and exchange energies general providers. + END_DOC + if(trim(exchange_functional)=="short_range_LDA")then + energy_x = energy_sr_x_LDA + energy_x = energy_sr_x_LDA + else if(exchange_functional.EQ."short_range_PBE")then + energy_x = energy_sr_x_PBE + energy_x = energy_sr_x_PBE + else if(exchange_functional.EQ."None")then + energy_x = 0.d0 + energy_x = 0.d0 + else + print*, 'Exchange functional required does not exist ...' + print*,'exchange_functional',exchange_functional + stop + endif + + if(trim(correlation_functional)=="short_range_LDA")then + energy_c = energy_sr_c_LDA + energy_c = energy_sr_c_LDA + else if(correlation_functional.EQ."short_range_PBE")then + energy_c = energy_sr_c_PBE + energy_c = energy_sr_c_PBE + else if(correlation_functional.EQ."None")then + energy_c = 0.d0 + energy_c = 0.d0 + else + print*, 'Correlation functional required does not ecist ...' + print*,'correlation_functional',correlation_functional + stop + endif + +END_PROVIDER diff --git a/src/dft_utils_one_body/exc_sr_lda.irp.f b/src/dft_utils_one_e/exc_sr_lda.irp.f similarity index 100% rename from src/dft_utils_one_body/exc_sr_lda.irp.f rename to src/dft_utils_one_e/exc_sr_lda.irp.f diff --git a/src/dft_utils_one_body/exc_sr_pbe.irp.f b/src/dft_utils_one_e/exc_sr_pbe.irp.f similarity index 86% rename from src/dft_utils_one_body/exc_sr_pbe.irp.f rename to src/dft_utils_one_e/exc_sr_pbe.irp.f index ab4d4697..5bb91246 100644 --- a/src/dft_utils_one_body/exc_sr_pbe.irp.f +++ b/src/dft_utils_one_e/exc_sr_pbe.irp.f @@ -1,19 +1,42 @@ subroutine ec_pbe_sr(mu,rhoc,rhoo,sigmacc,sigmaco,sigmaoo,ec,vrhoc,vrhoo,vsigmacc,vsigmaco,vsigmaoo) -!************************************************************************ -! Short-range PBE correlation energy functional for erf interaction + BEGIN_DOC +! Short-range PBE correlation energy functional for erf interaction ! +! input : ========== +! +! mu = range separated parameter ! -!************************************************************************ +! rhoc, rhoo = total density and spin density +! +! sigmacc = square of the gradient of the total density +! +! sigmaco = square of the gradient of the spin density +! +! sigmaoo = scalar product between the gradient of the total density and the one of the spin density +! +! output: ========== +! +! ec = correlation energy +! +! all variables v** are energy derivatives with respect to components of the density +! +! vrhoc = derivative with respect to the total density +! +! vrhoo = derivative with respect to spin density +! +! vsigmacc = derivative with respect to the square of the gradient of the total density +! +! vsigmaco = derivative with respect to scalar product between the gradients of total and spin densities +! +! vsigmaoo = derivative with respect to the square of the gradient of the psin density + END_DOC include 'constants.include.F' implicit none -! input double precision, intent(in) :: rhoc,rhoo,mu double precision, intent(in) :: sigmacc,sigmaco,sigmaoo -! output double precision, intent(out) :: ec double precision, intent(out) :: vrhoc,vrhoo double precision, intent(out) :: vsigmacc,vsigmaco,vsigmaoo -! local double precision tol parameter(tol=1d-12) @@ -82,8 +105,6 @@ include 'constants.include.F' double precision :: vc_a_lda,vc_b_lda call ec_lda(rhoa,rhob,ecclda,vc_a_lda,vc_b_lda) eclda = ecclda - !decldadrho = 0.5d0 * (vc_a_lda+vc_b_lda) - !decldadrho = 0.5d0 * (vc_a_lda-vc_b_lda) if ((ecerflda/eclda).le.0d0) then beta=0d0 @@ -108,7 +129,6 @@ include 'constants.include.F' ec = ecerfpbe -! if(ldebug) write(*,*)"ecerfpbe=",ecerfpbe ! Derive @@ -168,12 +188,13 @@ end subroutine ex_pbe_sr(mu,rho_a,rho_b,grd_rho_a_2,grd_rho_b_2,grd_rho_a_b,ex,vx_rho_a,vx_rho_b,vx_grd_rho_a_2,vx_grd_rho_b_2,vx_grd_rho_a_b) BEGIN_DOC +!mu = range separation parameter !rho_a = density alpha !rho_b = density beta !grd_rho_a_2 = (gradient rho_a)^2 !grd_rho_b_2 = (gradient rho_b)^2 !grd_rho_a_b = (gradient rho_a).(gradient rho_b) -!ex = exchange energy density at point r +!ex = exchange energy density at the density and corresponding gradients of the density !vx_rho_a = d ex / d rho_a !vx_rho_b = d ex / d rho_b !vx_grd_rho_a_2 = d ex / d grd_rho_a_2 @@ -374,11 +395,26 @@ END_DOC subroutine ec_pbe_only(mu,rhoc,rhoo,sigmacc,sigmaco,sigmaoo,ec) -!************************************************************************ -! Short-range PBE correlation energy functional for erf interaction + BEGIN_DOC +! Short-range PBE correlation energy functional for erf interaction ! +! input : ========== +! +! mu = range separated parameter ! -!************************************************************************ +! rhoc, rhoo = total density and spin density +! +! sigmacc = square of the gradient of the total density +! +! sigmaco = square of the gradient of the spin density +! +! sigmaoo = scalar product between the gradient of the total density and the one of the spin density +! +! output: ========== +! +! ec = correlation energy +! + END_DOC include 'constants.include.F' implicit none ! input diff --git a/src/dft_utils_one_body/mu_erf_dft.irp.f b/src/dft_utils_one_e/mu_erf_dft.irp.f similarity index 100% rename from src/dft_utils_one_body/mu_erf_dft.irp.f rename to src/dft_utils_one_e/mu_erf_dft.irp.f diff --git a/src/dft_utils_one_body/one_body_psi_energy_dft.irp.f b/src/dft_utils_one_e/one_e_energy_dft.irp.f similarity index 100% rename from src/dft_utils_one_body/one_body_psi_energy_dft.irp.f rename to src/dft_utils_one_e/one_e_energy_dft.irp.f diff --git a/src/dft_utils_one_body/e_c_e_x_and_pot_general_prov.irp.f b/src/dft_utils_one_e/pot_general.irp.f similarity index 80% rename from src/dft_utils_one_body/e_c_e_x_and_pot_general_prov.irp.f rename to src/dft_utils_one_e/pot_general.irp.f index e1a9439e..15b86764 100644 --- a/src/dft_utils_one_body/e_c_e_x_and_pot_general_prov.irp.f +++ b/src/dft_utils_one_e/pot_general.irp.f @@ -88,46 +88,6 @@ END_PROVIDER END_PROVIDER - - BEGIN_PROVIDER [double precision, energy_x, (N_states)] - &BEGIN_PROVIDER [double precision, energy_c, (N_states)] - implicit none - BEGIN_DOC - ! correlation and exchange energies general providers. - END_DOC - if(trim(exchange_functional)=="short_range_LDA")then - energy_x = energy_sr_x_LDA - energy_x = energy_sr_x_LDA - else if(exchange_functional.EQ."short_range_PBE")then - energy_x = energy_sr_x_PBE - energy_x = energy_sr_x_PBE - else if(exchange_functional.EQ."None")then - energy_x = 0.d0 - energy_x = 0.d0 - else - print*, 'Exchange functional required does not exist ...' - print*,'exchange_functional',exchange_functional - stop - endif - - if(trim(correlation_functional)=="short_range_LDA")then - energy_c = energy_sr_c_LDA - energy_c = energy_sr_c_LDA - else if(correlation_functional.EQ."short_range_PBE")then - energy_c = energy_sr_c_PBE - energy_c = energy_sr_c_PBE - else if(correlation_functional.EQ."None")then - energy_c = 0.d0 - energy_c = 0.d0 - else - print*, 'Correlation functional required does not ecist ...' - print*,'correlation_functional',correlation_functional - stop - endif - -END_PROVIDER - - BEGIN_PROVIDER [double precision, Trace_v_xc, (N_states)] &BEGIN_PROVIDER [double precision, Trace_v_H, (N_states)] &BEGIN_PROVIDER [double precision, Trace_v_Hxc, (N_states)] diff --git a/src/dft_utils_one_body/rho_ab_to_rho_tot_spin_dens_convert.irp.f b/src/dft_utils_one_e/rho_ab_to_rho_tot.irp.f similarity index 100% rename from src/dft_utils_one_body/rho_ab_to_rho_tot_spin_dens_convert.irp.f rename to src/dft_utils_one_e/rho_ab_to_rho_tot.irp.f diff --git a/src/dft_utils_one_body/shifted_potential.irp.f b/src/dft_utils_one_e/shifted_potential.irp.f similarity index 100% rename from src/dft_utils_one_body/shifted_potential.irp.f rename to src/dft_utils_one_e/shifted_potential.irp.f diff --git a/src/dft_utils_one_body/short_range_coulomb.irp.f b/src/dft_utils_one_e/sr_coulomb.irp.f similarity index 100% rename from src/dft_utils_one_body/short_range_coulomb.irp.f rename to src/dft_utils_one_e/sr_coulomb.irp.f diff --git a/src/dft_utils_one_body/sr_e_c_e_x_specific_prov.irp.f b/src/dft_utils_one_e/sr_exc.irp.f similarity index 100% rename from src/dft_utils_one_body/sr_e_c_e_x_specific_prov.irp.f rename to src/dft_utils_one_e/sr_exc.irp.f diff --git a/src/dft_utils_one_body/sr_potentials_ao_specific_prov.irp.f b/src/dft_utils_one_e/sr_pot_ao.irp.f similarity index 100% rename from src/dft_utils_one_body/sr_potentials_ao_specific_prov.irp.f rename to src/dft_utils_one_e/sr_pot_ao.irp.f diff --git a/src/dft_utils_one_body/utils.irp.f b/src/dft_utils_one_e/utils.irp.f similarity index 100% rename from src/dft_utils_one_body/utils.irp.f rename to src/dft_utils_one_e/utils.irp.f diff --git a/src/dft_utils_two_body/NEED b/src/dft_utils_two_body/NEED index 8db4e8fc..70cf5ffe 100644 --- a/src/dft_utils_two_body/NEED +++ b/src/dft_utils_two_body/NEED @@ -1,3 +1,3 @@ -dft_utils_one_body +dft_utils_one_e determinants davidson_undressed diff --git a/src/dft_utils_two_body/write_effective_rsdft_hamiltonian.irp.f b/src/dft_utils_two_body/write_effective_rsdft_hamiltonian.irp.f index 342e83b5..ba58d5b4 100644 --- a/src/dft_utils_two_body/write_effective_rsdft_hamiltonian.irp.f +++ b/src/dft_utils_two_body/write_effective_rsdft_hamiltonian.irp.f @@ -26,8 +26,8 @@ end subroutine routines_compute_energy implicit none call print_variational_energy_dft - call ezfio_set_data_energy_and_density_data_one_body_alpha_dm_mo(one_body_dm_mo_alpha) - call ezfio_set_data_energy_and_density_data_one_body_beta_dm_mo(one_body_dm_mo_beta) + call ezfio_set_aux_quantities_data_one_body_alpha_dm_mo(one_body_dm_mo_alpha) + call ezfio_set_aux_quantities_data_one_body_beta_dm_mo(one_body_dm_mo_beta) end diff --git a/src/dummy/NEED b/src/dummy/NEED index 10eb9157..cce2bb9a 100644 --- a/src/dummy/NEED +++ b/src/dummy/NEED @@ -9,7 +9,7 @@ davidson davidson_dressed davidson_undressed determinants -dft_utils_one_body +dft_utils_one_e dressing electrons ezfio_files diff --git a/src/kohn_sham/NEED b/src/kohn_sham/NEED index 83407613..e0831072 100644 --- a/src/kohn_sham/NEED +++ b/src/kohn_sham/NEED @@ -1,2 +1,2 @@ -dft_utils_one_body +dft_utils_one_e scf_utils diff --git a/src/kohn_sham_range_separated/NEED b/src/kohn_sham_range_separated/NEED index 643ecece..8f54ae12 100644 --- a/src/kohn_sham_range_separated/NEED +++ b/src/kohn_sham_range_separated/NEED @@ -1,2 +1,2 @@ -dft_utils_one_body +dft_utils_one_e scf_utils