LCPQ/qmcchem
10
1
Fork 1
mirror of https://gitlab.com/scemama/qmcchem.git synced 2024-12-23 04:43:30 +01:00
Code Releases Activity

optimize Jastrow for SCF wavefunction

Browse Source
This commit is contained in:
Abdallah AMMAR 2021-04-27 02:48:03 +02:00
parent b007e3757f
commit 450eb7a3d0
1 changed files with 2 additions and 2 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

4
src/opt_Jast/opt_jast_freegrad.py
View File

@ -200,10 +200,10 @@ if __name__ == '__main__':
n_par = n_par + 1 # e-e parameter b
# !!!
# x = get_params_pen()
x = [1.59494479, 0.55766789]
x = [1.29386006, 0.21362821]
print(' initial pen: {}'.format(x))
#b_par = get_params_b()
b_par = 1.4583754591319011
b_par = 1.5291090863304375
print(' initial b: {}'.format(b_par))
x.append(b_par)
# !!!