LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-06-21 20:52:18 +02:00
Code Issues Releases Wiki Activity

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

Browse Source
This commit is contained in:
Thomas Applencourt 2015-04-13 15:04:27 +02:00
parent e07351c729
commit 25f3b2ee01
2 changed files with 24 additions and 23 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

43
scripts/pseudo/put_pseudo_in_ezfio.py
View File

@ -55,18 +55,21 @@ def get_pseudo_str(l_atom):
EMSL_path = "{0}/EMSL_api.py".format(EMSL_root)
db_path = "{0}/db/Pseudo.db".format(EMSL_root)
l_cmd_atom = []
str_ = ""
for a in l_atom:
l_cmd_atom += ["--atom", a]
l_cmd_atom = ["--atom", a]
l_cmd_head = [EMSL_path, "get_basis_data",
"--db_path", db_path,
"--basis", "BFD-Pseudo"]
l_cmd_head = [EMSL_path, "get_basis_data",
"--db_path", db_path,
"--basis", "BFD-Pseudo"]
process = Popen(l_cmd_head + l_cmd_atom, stdout=PIPE, stderr=PIPE)
process = Popen(l_cmd_head + l_cmd_atom, stdout=PIPE, stderr=PIPE)
stdout, _ = process.communicate()
return stdout.strip()
stdout, _ = process.communicate()
str_ += stdout.strip() + "\n"
return str_
def get_v_n_dz_local(str_ele):
@ -146,19 +149,13 @@ def get_zeff_alpha_beta(str_ele):
# s t r _ e l e #
# ~#~#~#~#~#~#~ #
m = re.search('Element Symbol: ([a-zA-Z]+)', str_ele)
name = m.group(1).capitalize()
# m = re.search('Element Symbol: ([a-zA-Z]+)', str_ele)
# name = m.group(1).capitalize()
name = str_ele.split("\n")[0].strip().capitalize()
m = re.search('Number of replaced protons: (\d+)', str_ele)
z_remove = int(m.group(1))
# ~#~#~#~#~#~#~#~#~#~ #
# F r o m _ e z f i o #
# ~#~#~#~#~#~#~#~#~#~ #
alpha = ezfio.get_electrons_elec_alpha_num()
beta = ezfio.get_electrons_elec_beta_num()
# _
# |_) _. ._ _ _
# | (_| | _> (/_
@ -169,8 +166,8 @@ def get_zeff_alpha_beta(str_ele):
z_eff = z - z_remove
alpha = alpha - (z_remove / 2)
beta = beta - (z_remove / 2)
alpha = (z_remove / 2)
beta = (z_remove / 2)
# _
# |_) _ _|_ ._ ._
@ -252,12 +249,16 @@ if __name__ == "__main__":
# Z _ e f f , a l p h a / b e t a _ e l e c #
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
zeff, alpha, beta = get_zeff_alpha_beta(str_)
zeff, alpha, beta = get_zeff_alpha_beta(str_ele)
alpha_tot += alpha
beta_tot += beta
l_zeff.append(zeff)
ezfio.nuclei_nucl_charge = l_zeff
alpha_tot = ezfio.get_electrons_elec_alpha_num() - alpha_tot
beta_tot = ezfio.get_electrons_elec_beta_num() - beta_tot
ezfio.electrons_elec_alpha_num = alpha_tot
ezfio.electrons_elec_beta_num = beta_tot
ezfio.nuclei_nucl_charge = l_zeff

4
src/MonoInts/pot_ao_ints.irp.f
View File

@ -150,8 +150,8 @@
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 + Vpseudo(lmax,kmax,v_kl,n_kl,dz_kl,A_center,power_A,alpha,B_center,power_B,beta,C_center)
c = c + Vloc( klocmax ,v_k ,n_k ,dz_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 - 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