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Working for Li2 but with **WARNING** bad convergence in int_prod_bessel

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This commit is contained in:
Thomas Applencourt 2015-04-13 18:38:46 +02:00
parent 25f3b2ee01
commit 268b252e11
4 changed files with 48 additions and 29 deletions
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32
scripts/pseudo/put_pseudo_in_ezfio.py
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@ -209,7 +209,9 @@ if __name__ == "__main__":
l_str_ele = [str_ele for str_ele in str_.split("Element Symbol: ") l_str_ele = [str_ele for str_ele in str_.split("Element Symbol: ")
if str_ele] if str_ele]
l_zeff = [] for i in "l_zeff v_k n_k dz_k v_kl n_kl dz_kl".split():
exec("{0} = []".format(i))
alpha_tot = 0 alpha_tot = 0
beta_tot = 0 beta_tot = 0
@ -228,10 +230,9 @@ if __name__ == "__main__":
l_v, l_n, l_dz = get_v_n_dz_local(str_ele[l:nl]) l_v, l_n, l_dz = get_v_n_dz_local(str_ele[l:nl])
ezfio.pseudo_klocmax = len(l_v) v_k.append(l_v)
ezfio.pseudo_v_k = l_v n_k.append(l_n)
ezfio.pseudo_n_k = l_n dz_k.append(l_dz)
ezfio.pseudo_dz_k = l_dz
# ~#~#~#~#~#~#~#~#~ # # ~#~#~#~#~#~#~#~#~ #
# N o n _ L o c a l # # N o n _ L o c a l #
@ -255,10 +256,31 @@ if __name__ == "__main__":
beta_tot += beta beta_tot += beta
l_zeff.append(zeff) l_zeff.append(zeff)
# _
# /\ _| _| _|_ _ _ _ _|_ o _
# /--\ (_| (_| |_ (_) (/_ /_ | | (_)
#
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
# Z _ e f f , a l p h a / b e t a _ e l e c #
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
ezfio.nuclei_nucl_charge = l_zeff ezfio.nuclei_nucl_charge = l_zeff
print "alpha tot", alpha_tot
print "beta tot", beta_tot
alpha_tot = ezfio.get_electrons_elec_alpha_num() - alpha_tot alpha_tot = ezfio.get_electrons_elec_alpha_num() - alpha_tot
beta_tot = ezfio.get_electrons_elec_beta_num() - beta_tot beta_tot = ezfio.get_electrons_elec_beta_num() - beta_tot
ezfio.electrons_elec_alpha_num = alpha_tot ezfio.electrons_elec_alpha_num = alpha_tot
ezfio.electrons_elec_beta_num = beta_tot ezfio.electrons_elec_beta_num = beta_tot
# ~#~#~#~#~ #
# L o c a l #
# ~#~#~#~#~ #
ezfio.pseudo_klocmax = len(v_k[0])
ezfio.pseudo_v_k = zip(*v_k)
ezfio.pseudo_n_k = zip(*n_k)
ezfio.pseudo_dz_k = zip(*dz_k)

22
src/MonoInts/README.rst
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@ -102,38 +102,38 @@ Documentation
`ao_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L1>`_ `ao_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L1>`_
interaction nuclear electron interaction nuclear electron
`ao_nucl_elec_integral_per_atom <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L170>`_ `ao_nucl_elec_integral_per_atom <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L171>`_
ao_nucl_elec_integral_per_atom(i,j,k) = -<AO(i)|1/|r-Rk|AO(j)> ao_nucl_elec_integral_per_atom(i,j,k) = -<AO(i)|1/|r-Rk|AO(j)>
where Rk is the geometry of the kth atom where Rk is the geometry of the kth atom
`give_polynom_mult_center_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L317>`_ `give_polynom_mult_center_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L318>`_
Undocumented Undocumented
`i_x1_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L445>`_ `i_x1_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L446>`_
Undocumented Undocumented
`i_x2_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L516>`_ `i_x2_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L517>`_
Undocumented Undocumented
`int_gaus_pol <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L587>`_ `int_gaus_pol <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L588>`_
Undocumented Undocumented
`nai_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L238>`_ `nai_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L239>`_
Undocumented Undocumented
`v_e_n <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L568>`_ `v_e_n <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L569>`_
Undocumented Undocumented
`v_phi <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L632>`_ `v_phi <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L633>`_
Undocumented Undocumented
`v_r <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L616>`_ `v_r <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L617>`_
Undocumented Undocumented
`v_theta <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L645>`_ `v_theta <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L646>`_
Undocumented Undocumented
`wallis <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L661>`_ `wallis <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L662>`_
Undocumented Undocumented
`mo_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_mo_ints.irp.f#L1>`_ `mo_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_mo_ints.irp.f#L1>`_

15
src/MonoInts/pot_ao_ints.irp.f
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@ -21,12 +21,12 @@
! !
integer klocmax integer klocmax
integer, allocatable :: n_k(:) integer, allocatable :: n_k(:,:)
double precision, allocatable :: v_k(:), dz_k(:) double precision, allocatable :: v_k(:,:), dz_k(:,:)
call ezfio_get_pseudo_klocmax(klocmax) call ezfio_get_pseudo_klocmax(klocmax)
allocate(n_k(klocmax),v_k(klocmax), dz_k(klocmax)) allocate(n_k(nucl_num,klocmax),v_k(nucl_num,klocmax), dz_k(nucl_num,klocmax))
call ezfio_get_pseudo_v_k(v_k) call ezfio_get_pseudo_v_k(v_k)
call ezfio_get_pseudo_n_k(n_k) call ezfio_get_pseudo_n_k(n_k)
@ -49,14 +49,13 @@
! dz_k(2) = 3.67918975 ! dz_k(2) = 3.67918975
! dz_k(3) = 1.60507673 ! dz_k(3) = 1.60507673
print*, "nucl_num", nucl_num
print*, "klocmax", klocmax print*, "klocmax", klocmax
print*, "n_k_ezfio", n_k print*, "n_k_ezfio", n_k
print*, "v_k_ezfio",v_k print*, "v_k_ezfio",v_k
print*, "dz_k_ezfio", dz_k print*, "dz_k_ezfio", dz_k
! !
! |\ | _ ._ | _ _ _. | ! |\ | _ ._ | _ _ _. |
! | \| (_) | | | (_) (_ (_| | ! | \| (_) | | | (_) (_ (_| |
@ -79,8 +78,6 @@
call ezfio_get_pseudo_v_kl(v_kl) call ezfio_get_pseudo_v_kl(v_kl)
call ezfio_get_pseudo_dz_kl(dz_kl) call ezfio_get_pseudo_dz_kl(dz_kl)
print*, "raw"
print*, "kmax", kmax print*, "kmax", kmax
print*, "lmax",lmax print*, "lmax",lmax
@ -116,7 +113,7 @@
!$OMP PRIVATE (i, j, k, l, m, alpha, beta, A_center, B_center, C_center, power_A, power_B, & !$OMP PRIVATE (i, j, k, l, m, alpha, beta, A_center, B_center, C_center, power_A, power_B, &
!$OMP num_A, num_B, Z, c, n_pt_in, dump) & !$OMP num_A, num_B, Z, c, n_pt_in, dump) &
!$OMP SHARED (ao_num,ao_prim_num,ao_expo_transp,ao_power,ao_nucl,nucl_coord,ao_coef_transp, & !$OMP SHARED (ao_num,ao_prim_num,ao_expo_transp,ao_power,ao_nucl,nucl_coord,ao_coef_transp, &
!$OMP n_pt_max_integrals,ao_nucl_elec_integral,nucl_num,nucl_charge, & !$OMP n_pt_max_integrals,ao_nucl_elec_integral,nucl_num,nucl_charge,nucl_label, &
!$OMP v_k, n_k, dz_k, klocmax, & !$OMP v_k, n_k, dz_k, klocmax, &
!$OMP lmax,kmax,v_kl,n_kl,dz_kl) !$OMP lmax,kmax,v_kl,n_kl,dz_kl)
@ -150,7 +147,7 @@
c = c - Z*NAI_pol_mult(A_center,B_center,power_A,power_B,alpha,beta,C_center,n_pt_in) c = c - Z*NAI_pol_mult(A_center,B_center,power_A,power_B,alpha,beta,C_center,n_pt_in)
c = c + Vloc( klocmax ,v_k ,n_k ,dz_k, A_center,power_A,alpha,B_center,power_B,beta,C_center) 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)
c = c + Vpseudo(lmax,kmax,v_kl,n_kl,dz_kl,A_center,power_A,alpha,B_center,power_B,beta,C_center) c = c + Vpseudo(lmax,kmax,v_kl,n_kl,dz_kl,A_center,power_A,alpha,B_center,power_B,beta,C_center)
! 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) ! 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)

6
src/MonoInts/pseudo.ezfio_config
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@ -1,8 +1,8 @@
pseudo pseudo
klocmax integer klocmax integer
v_k double precision (pseudo_klocmax) v_k double precision (nuclei_nucl_num,pseudo_klocmax)
n_k integer (pseudo_klocmax) n_k integer (nuclei_nucl_num,pseudo_klocmax)
dz_k double precision (pseudo_klocmax) dz_k double precision (nuclei_nucl_num,pseudo_klocmax)
lmaxpo integer lmaxpo integer
kmax integer kmax integer
v_kl double precision (pseudo_kmax,pseudo_lmaxpo) v_kl double precision (pseudo_kmax,pseudo_lmaxpo)