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CLeaning pseudos
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@ -5,7 +5,7 @@ Needed Modules
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.. NEEDED_MODULES file.
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* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
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* `Pseudo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo_integrals>`_
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* `Pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo>`_
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Documentation
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=============
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@ -64,40 +64,49 @@ Documentation
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`ao_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L1>`_
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interaction nuclear electron
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`ao_nucl_elec_integral_per_atom <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L76>`_
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`ao_nucl_elec_integral_per_atom <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L72>`_
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ao_nucl_elec_integral_per_atom(i,j,k) = -<AO(i)|1/|r-Rk|AO(j)>
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where Rk is the geometry of the kth atom
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`give_polynom_mult_center_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L222>`_
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`give_polynom_mult_center_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L218>`_
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Undocumented
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`i_x1_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L350>`_
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`i_x1_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L346>`_
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Undocumented
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`i_x2_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L421>`_
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`i_x2_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L417>`_
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Undocumented
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`int_gaus_pol <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L492>`_
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`int_gaus_pol <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L488>`_
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Undocumented
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`nai_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L143>`_
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`nai_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L139>`_
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Undocumented
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`v_e_n <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L473>`_
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`v_e_n <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L469>`_
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Undocumented
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`v_phi <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L537>`_
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`v_phi <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L533>`_
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Undocumented
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`v_r <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L521>`_
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`v_r <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L517>`_
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Undocumented
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`v_theta <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L550>`_
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`v_theta <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L546>`_
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Undocumented
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`wallis <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L566>`_
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`wallis <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L562>`_
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Undocumented
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`ao_pseudo_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_pseudo_ints.irp.f#L1>`_
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Pseudo-potential
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`ao_pseudo_integral_local <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_pseudo_ints.irp.f#L13>`_
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Local pseudo-potential
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`ao_pseudo_integral_non_local <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_pseudo_ints.irp.f#L119>`_
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Local pseudo-potential
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`mo_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_mo_ints.irp.f#L1>`_
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interaction nuclear electron on the MO basis
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@ -7,7 +7,7 @@ BEGIN_PROVIDER [ double precision, ao_mono_elec_integral,(ao_num_align,ao_num)]
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END_DOC
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do j = 1, ao_num
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do i = 1, ao_num
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ao_mono_elec_integral(i,j) = ao_nucl_elec_integral(i,j) + ao_kinetic_integral(i,j)
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ao_mono_elec_integral(i,j) = ao_nucl_elec_integral(i,j) + ao_kinetic_integral(i,j) + ao_pseudo_integral(i,j)
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enddo
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enddo
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END_PROVIDER
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@ -7,7 +7,7 @@ BEGIN_PROVIDER [ double precision, mo_mono_elec_integral,(mo_tot_num_align,mo_to
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END_DOC
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do j = 1, mo_tot_num
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do i = 1, mo_tot_num
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mo_mono_elec_integral(i,j) = mo_nucl_elec_integral(i,j) + mo_kinetic_integral(i,j)
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mo_mono_elec_integral(i,j) = mo_nucl_elec_integral(i,j) + mo_kinetic_integral(i,j) + mo_pseudo_integral(i,j)
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enddo
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enddo
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END_PROVIDER
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@ -10,11 +10,7 @@
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integer :: i,j,k,l,n_pt_in,m
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double precision ::overlap_x,overlap_y,overlap_z,overlap,dx,NAI_pol_mult
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if (do_pseudo) then
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ao_nucl_elec_integral = ao_nucl_elec_integral_pseudo
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else
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ao_nucl_elec_integral = 0.d0
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endif
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ao_nucl_elec_integral = 0.d0
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! _
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! /| / |_)
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@ -1,12 +1,16 @@
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BEGIN_PROVIDER [ double precision, ao_nucl_elec_integral_pseudo, (ao_num_align,ao_num)]
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BEGIN_PROVIDER [ double precision, ao_pseudo_integral, (ao_num_align,ao_num)]
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implicit none
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BEGIN_DOC
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! Pseudo-potential
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END_DOC
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ao_nucl_elec_integral_pseudo = pseudo_integral_local + pseudo_integral_non_local
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if (do_pseudo) then
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ao_pseudo_integral = ao_pseudo_integral_local + ao_pseudo_integral_non_local
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else
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ao_pseudo_integral = 0.d0
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endif
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, pseudo_integral_local, (ao_num_align,ao_num)]
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BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_num)]
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implicit none
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BEGIN_DOC
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! Local pseudo-potential
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@ -21,7 +25,7 @@ END_PROVIDER
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double precision :: cpu_1, cpu_2, wall_1, wall_2, wall_0
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integer :: thread_num
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pseudo_integral_local = 0.d0
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ao_pseudo_integral_local = 0.d0
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!! Dump array
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integer, allocatable :: n_k_dump(:)
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@ -47,7 +51,7 @@ END_PROVIDER
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!$OMP v_k_dump,n_k_dump, dz_k_dump, &
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!$OMP wall_0,wall_2,thread_num, output_monoints) &
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!$OMP SHARED (ao_num,ao_prim_num,ao_expo_ordered_transp,ao_power,ao_nucl,nucl_coord,ao_coef_normalized_ordered_transp, &
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!$OMP pseudo_integral_local,nucl_num,nucl_charge, &
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!$OMP ao_pseudo_integral_local,nucl_num,nucl_charge, &
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!$OMP pseudo_klocmax,pseudo_lmax,pseudo_kmax,pseudo_v_k,pseudo_n_k, pseudo_dz_k, &
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!$OMP wall_1)
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@ -87,7 +91,7 @@ END_PROVIDER
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A_center,power_A,alpha,B_center,power_B,beta,C_center)
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enddo
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pseudo_integral_local(i,j) = pseudo_integral_local(i,j) + &
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ao_pseudo_integral_local(i,j) = ao_pseudo_integral_local(i,j) + &
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ao_coef_normalized_ordered_transp(l,j)*ao_coef_normalized_ordered_transp(m,i)*c
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enddo
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enddo
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@ -112,7 +116,7 @@ END_PROVIDER
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, pseudo_integral_non_local, (ao_num_align,ao_num)]
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BEGIN_PROVIDER [ double precision, ao_pseudo_integral_non_local, (ao_num_align,ao_num)]
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implicit none
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BEGIN_DOC
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! Local pseudo-potential
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@ -127,7 +131,7 @@ END_PROVIDER
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double precision :: cpu_1, cpu_2, wall_1, wall_2, wall_0
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integer :: thread_num
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pseudo_integral_non_local = 0.d0
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ao_pseudo_integral_non_local = 0.d0
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!! Dump array
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integer, allocatable :: n_kl_dump(:,:)
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@ -152,7 +156,7 @@ END_PROVIDER
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!$OMP n_kl_dump, v_kl_dump, dz_kl_dump, &
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!$OMP wall_0,wall_2,thread_num, output_monoints) &
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!$OMP SHARED (ao_num,ao_prim_num,ao_expo_ordered_transp,ao_power,ao_nucl,nucl_coord,ao_coef_normalized_ordered_transp, &
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!$OMP pseudo_integral_non_local,nucl_num,nucl_charge, &
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!$OMP ao_pseudo_integral_non_local,nucl_num,nucl_charge, &
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!$OMP pseudo_klocmax,pseudo_lmax,pseudo_kmax,pseudo_n_kl, pseudo_v_kl, pseudo_dz_kl, &
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!$OMP wall_1)
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@ -191,7 +195,7 @@ END_PROVIDER
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c = c + Vpseudo(pseudo_lmax,pseudo_kmax,v_kl_dump,n_kl_dump,dz_kl_dump,A_center,power_A,alpha,B_center,power_B,beta,C_center)
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enddo
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pseudo_integral_non_local(i,j) = pseudo_integral_non_local(i,j) + &
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ao_pseudo_integral_non_local(i,j) = ao_pseudo_integral_non_local(i,j) + &
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ao_coef_normalized_ordered_transp(l,j)*ao_coef_normalized_ordered_transp(m,i)*c
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enddo
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enddo
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