optimize Jastrow for SCF wavefunction

2021-04-27 02:48:03 +02:00 · 2021-04-27 02:48:03 +02:00 · 450eb7a3d0
parent b007e3757f
commit 450eb7a3d0
1 changed files with 2 additions and 2 deletions
--- a/src/opt_Jast/opt_jast_freegrad.py
+++ b/src/opt_Jast/opt_jast_freegrad.py
@ -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)
    # !!!