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Working for the LOCAL part of NaCl

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This commit is contained in:
Thomas Applencourt 2015-04-13 18:50:37 +02:00
parent 268b252e11
commit 79ee1f5a08
3 changed files with 21 additions and 15 deletions
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22
scripts/pseudo/put_pseudo_in_ezfio.py
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@ -240,11 +240,9 @@ if __name__ == "__main__":
l_v_kl, l_n_kl, l_dz_kl = get_v_n_dz_l_nonlocal(str_ele[nl:]) l_v_kl, l_n_kl, l_dz_kl = get_v_n_dz_l_nonlocal(str_ele[nl:])
ezfio.pseudo_lmaxpo = len(l_v_kl) v_kl.append(l_v_kl)
ezfio.pseudo_kmax = len(l_v_kl[0]) n_kl.append(l_n_kl)
ezfio.pseudo_v_kl = l_v_kl dz_kl.append(l_dz_kl)
ezfio.pseudo_n_kl = l_n_kl
ezfio.pseudo_dz_kl = l_dz_kl
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ # # ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
# Z _ e f f , a l p h a / b e t a _ e l e c # # Z _ e f f , a l p h a / b e t a _ e l e c #
@ -267,9 +265,6 @@ if __name__ == "__main__":
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
@ -284,3 +279,14 @@ if __name__ == "__main__":
ezfio.pseudo_v_k = zip(*v_k) ezfio.pseudo_v_k = zip(*v_k)
ezfio.pseudo_n_k = zip(*n_k) ezfio.pseudo_n_k = zip(*n_k)
ezfio.pseudo_dz_k = zip(*dz_k) ezfio.pseudo_dz_k = zip(*dz_k)
# ~#~#~#~#~#~#~#~#~ #
# N o n _ L o c a l #
# ~#~#~#~#~#~#~#~#~ #
ezfio.pseudo_lmaxpo = len(v_kl[0])
ezfio.pseudo_kmax = len(v_kl[0][0])
ezfio.pseudo_v_kl = zip(*v_kl)
ezfio.pseudo_n_kl = zip(*n_kl)
ezfio.pseudo_dz_kl = zip(*dz_kl)

8
src/MonoInts/pot_ao_ints.irp.f
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@ -64,15 +64,15 @@
!! Parameters of non local part of pseudo: !! Parameters of non local part of pseudo:
integer :: kmax,lmax integer :: kmax,lmax
integer, allocatable :: n_kl(:,:) integer, allocatable :: n_kl(:,:,:)
double precision, allocatable :: v_kl(:,:), dz_kl(:,:) double precision, allocatable :: v_kl(:,:,:), dz_kl(:,:,:)
call ezfio_get_pseudo_lmaxpo(lmax) call ezfio_get_pseudo_lmaxpo(lmax)
call ezfio_get_pseudo_kmax(kmax) call ezfio_get_pseudo_kmax(kmax)
!lmax plus one -> lmax !lmax plus one -> lmax
lmax = lmax - 1 lmax = lmax - 1
allocate(n_kl(kmax,0:lmax), v_kl(kmax,0:lmax), dz_kl(kmax,0:lmax)) allocate(n_kl(nucl_num,kmax,0:lmax), v_kl(nucl_num,kmax,0:lmax), dz_kl(nucl_num,kmax,0:lmax))
call ezfio_get_pseudo_n_kl(n_kl) call ezfio_get_pseudo_n_kl(n_kl)
call ezfio_get_pseudo_v_kl(v_kl) call ezfio_get_pseudo_v_kl(v_kl)
@ -148,7 +148,7 @@
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(k,:) ,n_k(k,:) ,dz_k(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(k,:,:),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)
enddo enddo

6
src/MonoInts/pseudo.ezfio_config
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@ -5,6 +5,6 @@ pseudo
dz_k double precision (nuclei_nucl_num,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 (nuclei_nucl_num,pseudo_kmax,pseudo_lmaxpo)
n_kl integer (pseudo_kmax,pseudo_lmaxpo) n_kl integer (nuclei_nucl_num,pseudo_kmax,pseudo_lmaxpo)
dz_kl double precision (pseudo_kmax,pseudo_lmaxpo) dz_kl double precision (nuclei_nucl_num,pseudo_kmax,pseudo_lmaxpo)