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https://github.com/LCPQ/quantum_package
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Working for Li2 but with **WARNING** bad convergence in int_prod_bessel
This commit is contained in:
Thomas Applencourt
parent
25f3b2ee01
commit
268b252e11
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@ -209,7 +209,9 @@ if __name__ == "__main__":
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l_str_ele = [str_ele for str_ele in str_.split("Element Symbol: ")
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if str_ele]
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l_zeff = []
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for i in "l_zeff v_k n_k dz_k v_kl n_kl dz_kl".split():
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exec("{0} = []".format(i))
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alpha_tot = 0
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beta_tot = 0
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@ -228,10 +230,9 @@ if __name__ == "__main__":
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l_v, l_n, l_dz = get_v_n_dz_local(str_ele[l:nl])
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ezfio.pseudo_klocmax = len(l_v)
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ezfio.pseudo_v_k = l_v
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ezfio.pseudo_n_k = l_n
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ezfio.pseudo_dz_k = l_dz
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v_k.append(l_v)
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n_k.append(l_n)
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dz_k.append(l_dz)
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# ~#~#~#~#~#~#~#~#~ #
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# N o n _ L o c a l #
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@ -255,10 +256,31 @@ if __name__ == "__main__":
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beta_tot += beta
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l_zeff.append(zeff)
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# _
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# /\ _| _| _|_ _ _ _ _|_ o _
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# /--\ (_| (_| |_ (_) (/_ /_ | | (_)
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#
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# ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
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# Z _ e f f , a l p h a / b e t a _ e l e c #
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# ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
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ezfio.nuclei_nucl_charge = l_zeff
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print "alpha tot", alpha_tot
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print "beta tot", beta_tot
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alpha_tot = ezfio.get_electrons_elec_alpha_num() - alpha_tot
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beta_tot = ezfio.get_electrons_elec_beta_num() - beta_tot
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ezfio.electrons_elec_alpha_num = alpha_tot
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ezfio.electrons_elec_beta_num = beta_tot
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# ~#~#~#~#~ #
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# L o c a l #
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# ~#~#~#~#~ #
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ezfio.pseudo_klocmax = len(v_k[0])
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ezfio.pseudo_v_k = zip(*v_k)
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ezfio.pseudo_n_k = zip(*n_k)
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ezfio.pseudo_dz_k = zip(*dz_k)
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@ -102,38 +102,38 @@ 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#L170>`_
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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#L171>`_
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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#L317>`_
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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#L318>`_
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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#L445>`_
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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#L446>`_
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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#L516>`_
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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#L517>`_
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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#L587>`_
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`int_gaus_pol <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L588>`_
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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#L238>`_
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`nai_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L239>`_
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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#L568>`_
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`v_e_n <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L569>`_
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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#L632>`_
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`v_phi <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L633>`_
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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#L616>`_
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`v_r <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L617>`_
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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#L645>`_
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`v_theta <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L646>`_
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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#L661>`_
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`wallis <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L662>`_
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Undocumented
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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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@ -21,12 +21,12 @@
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!
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integer klocmax
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integer, allocatable :: n_k(:)
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double precision, allocatable :: v_k(:), dz_k(:)
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integer, allocatable :: n_k(:,:)
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double precision, allocatable :: v_k(:,:), dz_k(:,:)
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call ezfio_get_pseudo_klocmax(klocmax)
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allocate(n_k(klocmax),v_k(klocmax), dz_k(klocmax))
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allocate(n_k(nucl_num,klocmax),v_k(nucl_num,klocmax), dz_k(nucl_num,klocmax))
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call ezfio_get_pseudo_v_k(v_k)
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call ezfio_get_pseudo_n_k(n_k)
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@ -49,14 +49,13 @@
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! dz_k(2) = 3.67918975
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! dz_k(3) = 1.60507673
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print*, "nucl_num", nucl_num
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print*, "klocmax", klocmax
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print*, "n_k_ezfio", n_k
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print*, "v_k_ezfio",v_k
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print*, "dz_k_ezfio", dz_k
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!
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! |\ | _ ._ | _ _ _. |
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! | \| (_) | | | (_) (_ (_| |
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@ -79,8 +78,6 @@
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call ezfio_get_pseudo_v_kl(v_kl)
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call ezfio_get_pseudo_dz_kl(dz_kl)
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print*, "raw"
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print*, "kmax", kmax
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print*, "lmax",lmax
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@ -116,7 +113,7 @@
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!$OMP PRIVATE (i, j, k, l, m, alpha, beta, A_center, B_center, C_center, power_A, power_B, &
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!$OMP num_A, num_B, Z, c, n_pt_in, dump) &
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!$OMP SHARED (ao_num,ao_prim_num,ao_expo_transp,ao_power,ao_nucl,nucl_coord,ao_coef_transp, &
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!$OMP n_pt_max_integrals,ao_nucl_elec_integral,nucl_num,nucl_charge, &
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!$OMP n_pt_max_integrals,ao_nucl_elec_integral,nucl_num,nucl_charge,nucl_label, &
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!$OMP v_k, n_k, dz_k, klocmax, &
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!$OMP lmax,kmax,v_kl,n_kl,dz_kl)
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@ -149,8 +146,8 @@
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C_center(1:3) = nucl_coord(k,1:3)
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c = c - Z*NAI_pol_mult(A_center,B_center,power_A,power_B,alpha,beta,C_center,n_pt_in)
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c = c + Vloc( klocmax ,v_k ,n_k ,dz_k, A_center,power_A,alpha,B_center,power_B,beta,C_center)
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c = c + Vloc( klocmax ,v_k(k,:) ,n_k(k,:) ,dz_k(k,:), A_center,power_A,alpha,B_center,power_B,beta,C_center)
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c = c + Vpseudo(lmax,kmax,v_kl,n_kl,dz_kl,A_center,power_A,alpha,B_center,power_B,beta,C_center)
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! c = c - Vps(A_center,power_A,alpha,B_center,power_B,beta,C_center,klocmax,v_k,n_k,dz_k,lmax,kmax,v_kl,n_kl,dz_kl)
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@ -1,8 +1,8 @@
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pseudo
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klocmax integer
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v_k double precision (pseudo_klocmax)
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n_k integer (pseudo_klocmax)
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dz_k double precision (pseudo_klocmax)
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v_k double precision (nuclei_nucl_num,pseudo_klocmax)
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n_k integer (nuclei_nucl_num,pseudo_klocmax)
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dz_k double precision (nuclei_nucl_num,pseudo_klocmax)
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lmaxpo integer
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kmax integer
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v_kl double precision (pseudo_kmax,pseudo_lmaxpo)
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