mirror of
https://github.com/LCPQ/quantum_package
synced 2024-10-19 22:41:48 +02:00
cleaning lengthy variables
This commit is contained in:
Emmanuel Giner
parent
92a6be000d
commit
d6bb9dbe96
@ -19,7 +19,7 @@ IRPF90_FLAGS : --ninja --align=32
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#
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[OPTION]
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MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
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CACHE : 1 ; Enable cache_compile.py
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CACHE : 0 ; Enable cache_compile.py
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OPENMP : 1 ; Append OpenMP flags
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# Optimization flags
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@ -1,7 +1,7 @@
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program save_one_body_dm
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implicit none
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BEGIN_DOC
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! 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.
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! 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.
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!
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! 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.
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!
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@ -15,6 +15,6 @@ end
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subroutine routine
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call ezfio_set_data_energy_and_density_data_one_body_alpha_dm_mo(one_body_dm_mo_alpha)
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call ezfio_set_data_energy_and_density_data_one_body_beta_dm_mo(one_body_dm_mo_beta)
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call ezfio_set_aux_quantities_data_one_body_alpha_dm_mo(one_body_dm_mo_alpha)
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call ezfio_set_aux_quantities_data_one_body_beta_dm_mo(one_body_dm_mo_beta)
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end
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@ -304,7 +304,7 @@ subroutine H_S2_u_0_bielec_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istar
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ASSERT (lrow <= N_det_alpha_unique)
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tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, lrow)
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call i_H_j_mono_spin_bielec( tmp_det, tmp_det2, $N_int, 1, hij)
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call i_Wee_j_mono( tmp_det, tmp_det2, $N_int, 1, hij)
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do l=1,N_st
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v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,l_a)
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@ -384,7 +384,7 @@ subroutine H_S2_u_0_bielec_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istar
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ASSERT (lcol <= N_det_beta_unique)
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tmp_det2(1:$N_int,2) = psi_det_beta_unique (1:$N_int, lcol)
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call i_H_j_mono_spin_bielec( tmp_det, tmp_det2, $N_int, 2, hij)
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call i_Wee_j_mono( tmp_det, tmp_det2, $N_int, 2, hij)
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l_a = psi_bilinear_matrix_transp_order(l_b)
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ASSERT (l_a <= N_det)
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do l=1,N_st
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@ -430,9 +430,9 @@ subroutine H_S2_u_0_bielec_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istar
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tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
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tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
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double precision, external :: diag_H_mat_elem_bielec, diag_S_mat_elem
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double precision, external :: diag_wee_mat_elem, diag_S_mat_elem
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hij = diag_H_mat_elem_bielec(tmp_det,$N_int)
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hij = diag_wee_mat_elem(tmp_det,$N_int)
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sij = diag_S_mat_elem(tmp_det,$N_int)
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do l=1,N_st
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v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,k_a)
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@ -1,3 +1,3 @@
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determinants
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dft_keywords
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data_energy_and_density
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aux_quantities
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@ -1,5 +1,5 @@
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use bitmasks
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subroutine get_mono_excitation_from_fock_bielec(det_1,det_2,h,p,spin,phase,hij)
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subroutine mono_excitation_wee(det_1,det_2,h,p,spin,phase,hij)
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use bitmasks
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implicit none
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integer,intent(in) :: h,p,spin
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@ -23,7 +23,7 @@ subroutine get_mono_excitation_from_fock_bielec(det_1,det_2,h,p,spin,phase,hij)
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enddo
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call bitstring_to_list_ab(hole, occ_hole, n_occ_ab_hole, N_int)
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call bitstring_to_list_ab(partcl, occ_partcl, n_occ_ab_partcl, N_int)
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hij = fock_operator_bielec_closed_shell_ref_bitmask(h,p)
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hij = fock_wee_closed_shell(h,p)
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! holes :: direct terms
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do i0 = 1, n_occ_ab_hole(1)
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i = occ_hole(i0,1)
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@ -60,7 +60,7 @@ subroutine get_mono_excitation_from_fock_bielec(det_1,det_2,h,p,spin,phase,hij)
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end
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BEGIN_PROVIDER [double precision, fock_operator_bielec_closed_shell_ref_bitmask, (mo_tot_num, mo_tot_num) ]
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BEGIN_PROVIDER [double precision, fock_wee_closed_shell, (mo_tot_num, mo_tot_num) ]
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implicit none
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integer :: i0,j0,i,j,k0,k
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integer :: n_occ_ab(2)
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@ -92,8 +92,8 @@ BEGIN_PROVIDER [double precision, fock_operator_bielec_closed_shell_ref_bitmask,
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k = occ(k0,1)
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accu += 2.d0 * array_coulomb(k) - array_exchange(k)
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enddo
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fock_operator_bielec_closed_shell_ref_bitmask(i,j) = accu
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fock_operator_bielec_closed_shell_ref_bitmask(j,i) = accu
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fock_wee_closed_shell(i,j) = accu
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fock_wee_closed_shell(j,i) = accu
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enddo
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enddo
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@ -109,8 +109,8 @@ BEGIN_PROVIDER [double precision, fock_operator_bielec_closed_shell_ref_bitmask,
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k = occ(k0,1)
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accu += 2.d0 * array_coulomb(k) - array_exchange(k)
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enddo
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fock_operator_bielec_closed_shell_ref_bitmask(i,j) = accu
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fock_operator_bielec_closed_shell_ref_bitmask(j,i) = accu
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fock_wee_closed_shell(i,j) = accu
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fock_wee_closed_shell(j,i) = accu
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enddo
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enddo
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@ -126,8 +126,8 @@ BEGIN_PROVIDER [double precision, fock_operator_bielec_closed_shell_ref_bitmask,
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k = occ(k0,1)
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accu += 2.d0 * array_coulomb(k) - array_exchange(k)
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enddo
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fock_operator_bielec_closed_shell_ref_bitmask(i,j) = accu
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fock_operator_bielec_closed_shell_ref_bitmask(j,i) = accu
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fock_wee_closed_shell(i,j) = accu
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fock_wee_closed_shell(j,i) = accu
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enddo
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enddo
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@ -1,5 +1,5 @@
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subroutine i_H_j_mono_spin_bielec(key_i,key_j,Nint,spin,hij)
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subroutine i_Wee_j_mono(key_i,key_j,Nint,spin,hij)
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use bitmasks
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implicit none
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BEGIN_DOC
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@ -15,11 +15,11 @@ subroutine i_H_j_mono_spin_bielec(key_i,key_j,Nint,spin,hij)
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PROVIDE big_array_exchange_integrals mo_bielec_integrals_in_map
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call get_mono_excitation_spin(key_i(1,spin),key_j(1,spin),exc,phase,Nint)
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call get_mono_excitation_from_fock_bielec(key_i,key_j,exc(1,1),exc(1,2),spin,phase,hij)
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call mono_excitation_wee(key_i,key_j,exc(1,1),exc(1,2),spin,phase,hij)
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end
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double precision function diag_H_mat_elem_bielec(det_in,Nint)
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double precision function diag_wee_mat_elem(det_in,Nint)
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implicit none
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BEGIN_DOC
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! Computes <i|H|i>
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@ -52,7 +52,7 @@ double precision function diag_H_mat_elem_bielec(det_in,Nint)
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nexc(2) = nexc(2) + popcnt(hole(i,2))
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enddo
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diag_H_mat_elem_bielec = bi_elec_ref_bitmask_energy
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diag_wee_mat_elem = bi_elec_ref_bitmask_energy
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if (nexc(1)+nexc(2) == 0) then
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return
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endif
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@ -74,9 +74,9 @@ double precision function diag_H_mat_elem_bielec(det_in,Nint)
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nb = elec_num_tab(iand(ispin,1)+1)
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do i=1,nexc(ispin)
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!DIR$ FORCEINLINE
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call ac_operator_bielec( occ_particle(i,ispin), ispin, det_tmp, diag_H_mat_elem_bielec, Nint,na,nb)
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call ac_operator_bielec( occ_particle(i,ispin), ispin, det_tmp, diag_wee_mat_elem, Nint,na,nb)
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!DIR$ FORCEINLINE
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call a_operator_bielec ( occ_hole (i,ispin), ispin, det_tmp, diag_H_mat_elem_bielec, Nint,na,nb)
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call a_operator_bielec ( occ_hole (i,ispin), ispin, det_tmp, diag_wee_mat_elem, Nint,na,nb)
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enddo
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enddo
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end
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@ -352,10 +352,10 @@ subroutine i_H_j_bielec(key_i,key_j,Nint,hij)
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p = exc(1,2,2)
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spin = 2
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endif
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call get_mono_excitation_from_fock_bielec(key_i,key_j,p,m,spin,phase,hij)
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call mono_excitation_wee(key_i,key_j,p,m,spin,phase,hij)
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case (0)
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double precision :: diag_H_mat_elem_bielec
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hij = diag_H_mat_elem_bielec(key_i,Nint)
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double precision :: diag_wee_mat_elem
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hij = diag_wee_mat_elem(key_i,Nint)
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end select
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end
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@ -1,5 +1,5 @@
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density_for_dft
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dft_utils_on_grid
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dft_utils_in_r
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mo_one_e_integrals
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mo_two_e_integrals
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ao_one_e_integrals
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38
src/dft_utils_one_e/e_xc_general.irp.f
Normal file
38
src/dft_utils_one_e/e_xc_general.irp.f
Normal file
@ -0,0 +1,38 @@
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BEGIN_PROVIDER [double precision, energy_x, (N_states)]
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&BEGIN_PROVIDER [double precision, energy_c, (N_states)]
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implicit none
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BEGIN_DOC
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! correlation and exchange energies general providers.
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END_DOC
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if(trim(exchange_functional)=="short_range_LDA")then
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energy_x = energy_sr_x_LDA
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energy_x = energy_sr_x_LDA
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else if(exchange_functional.EQ."short_range_PBE")then
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energy_x = energy_sr_x_PBE
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energy_x = energy_sr_x_PBE
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else if(exchange_functional.EQ."None")then
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energy_x = 0.d0
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energy_x = 0.d0
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else
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print*, 'Exchange functional required does not exist ...'
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print*,'exchange_functional',exchange_functional
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stop
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endif
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if(trim(correlation_functional)=="short_range_LDA")then
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energy_c = energy_sr_c_LDA
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energy_c = energy_sr_c_LDA
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else if(correlation_functional.EQ."short_range_PBE")then
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energy_c = energy_sr_c_PBE
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energy_c = energy_sr_c_PBE
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else if(correlation_functional.EQ."None")then
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energy_c = 0.d0
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energy_c = 0.d0
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else
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print*, 'Correlation functional required does not ecist ...'
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print*,'correlation_functional',correlation_functional
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stop
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endif
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END_PROVIDER
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@ -1,19 +1,42 @@
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subroutine ec_pbe_sr(mu,rhoc,rhoo,sigmacc,sigmaco,sigmaoo,ec,vrhoc,vrhoo,vsigmacc,vsigmaco,vsigmaoo)
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!************************************************************************
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! Short-range PBE correlation energy functional for erf interaction
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BEGIN_DOC
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! Short-range PBE correlation energy functional for erf interaction
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!
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! input : ==========
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!
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! mu = range separated parameter
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!
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!************************************************************************
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! rhoc, rhoo = total density and spin density
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!
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! sigmacc = square of the gradient of the total density
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!
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! sigmaco = square of the gradient of the spin density
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!
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! sigmaoo = scalar product between the gradient of the total density and the one of the spin density
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!
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! output: ==========
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!
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! ec = correlation energy
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!
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! all variables v** are energy derivatives with respect to components of the density
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!
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! vrhoc = derivative with respect to the total density
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!
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! vrhoo = derivative with respect to spin density
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!
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! vsigmacc = derivative with respect to the square of the gradient of the total density
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!
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! vsigmaco = derivative with respect to scalar product between the gradients of total and spin densities
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!
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! vsigmaoo = derivative with respect to the square of the gradient of the psin density
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END_DOC
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include 'constants.include.F'
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implicit none
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! input
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double precision, intent(in) :: rhoc,rhoo,mu
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double precision, intent(in) :: sigmacc,sigmaco,sigmaoo
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! output
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double precision, intent(out) :: ec
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double precision, intent(out) :: vrhoc,vrhoo
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double precision, intent(out) :: vsigmacc,vsigmaco,vsigmaoo
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! local
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double precision tol
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parameter(tol=1d-12)
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@ -82,8 +105,6 @@ include 'constants.include.F'
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double precision :: vc_a_lda,vc_b_lda
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call ec_lda(rhoa,rhob,ecclda,vc_a_lda,vc_b_lda)
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eclda = ecclda
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!decldadrho = 0.5d0 * (vc_a_lda+vc_b_lda)
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!decldadrho = 0.5d0 * (vc_a_lda-vc_b_lda)
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if ((ecerflda/eclda).le.0d0) then
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beta=0d0
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@ -108,7 +129,6 @@ include 'constants.include.F'
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ec = ecerfpbe
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! if(ldebug) write(*,*)"ecerfpbe=",ecerfpbe
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! Derive
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@ -168,12 +188,13 @@ end
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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)
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BEGIN_DOC
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!mu = range separation parameter
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!rho_a = density alpha
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!rho_b = density beta
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!grd_rho_a_2 = (gradient rho_a)^2
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!grd_rho_b_2 = (gradient rho_b)^2
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!grd_rho_a_b = (gradient rho_a).(gradient rho_b)
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!ex = exchange energy density at point r
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!ex = exchange energy density at the density and corresponding gradients of the density
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!vx_rho_a = d ex / d rho_a
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!vx_rho_b = d ex / d rho_b
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!vx_grd_rho_a_2 = d ex / d grd_rho_a_2
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@ -374,11 +395,26 @@ END_DOC
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subroutine ec_pbe_only(mu,rhoc,rhoo,sigmacc,sigmaco,sigmaoo,ec)
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!************************************************************************
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! Short-range PBE correlation energy functional for erf interaction
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BEGIN_DOC
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! Short-range PBE correlation energy functional for erf interaction
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!
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! input : ==========
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!
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! mu = range separated parameter
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!
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!************************************************************************
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! rhoc, rhoo = total density and spin density
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!
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! sigmacc = square of the gradient of the total density
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!
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! sigmaco = square of the gradient of the spin density
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!
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! sigmaoo = scalar product between the gradient of the total density and the one of the spin density
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!
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! output: ==========
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!
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! ec = correlation energy
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!
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END_DOC
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include 'constants.include.F'
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implicit none
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! input
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@ -88,46 +88,6 @@ END_PROVIDER
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END_PROVIDER
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BEGIN_PROVIDER [double precision, energy_x, (N_states)]
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&BEGIN_PROVIDER [double precision, energy_c, (N_states)]
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implicit none
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BEGIN_DOC
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! correlation and exchange energies general providers.
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END_DOC
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if(trim(exchange_functional)=="short_range_LDA")then
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energy_x = energy_sr_x_LDA
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energy_x = energy_sr_x_LDA
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else if(exchange_functional.EQ."short_range_PBE")then
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energy_x = energy_sr_x_PBE
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energy_x = energy_sr_x_PBE
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else if(exchange_functional.EQ."None")then
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energy_x = 0.d0
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energy_x = 0.d0
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else
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print*, 'Exchange functional required does not exist ...'
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print*,'exchange_functional',exchange_functional
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stop
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endif
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if(trim(correlation_functional)=="short_range_LDA")then
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energy_c = energy_sr_c_LDA
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energy_c = energy_sr_c_LDA
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else if(correlation_functional.EQ."short_range_PBE")then
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energy_c = energy_sr_c_PBE
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energy_c = energy_sr_c_PBE
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else if(correlation_functional.EQ."None")then
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energy_c = 0.d0
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energy_c = 0.d0
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else
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print*, 'Correlation functional required does not ecist ...'
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print*,'correlation_functional',correlation_functional
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stop
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endif
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END_PROVIDER
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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)]
|
||||
@ -1,3 +1,3 @@
|
||||
dft_utils_one_body
|
||||
dft_utils_one_e
|
||||
determinants
|
||||
davidson_undressed
|
||||
|
||||
@ -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
|
||||
|
||||
|
||||
@ -9,7 +9,7 @@ davidson
|
||||
davidson_dressed
|
||||
davidson_undressed
|
||||
determinants
|
||||
dft_utils_one_body
|
||||
dft_utils_one_e
|
||||
dressing
|
||||
electrons
|
||||
ezfio_files
|
||||
|
||||
@ -1,2 +1,2 @@
|
||||
dft_utils_one_body
|
||||
dft_utils_one_e
|
||||
scf_utils
|
||||
|
||||
@ -1,2 +1,2 @@
|
||||
dft_utils_one_body
|
||||
dft_utils_one_e
|
||||
scf_utils
|
||||
|
||||
Loading…
Reference in New Issue
Block a user