From 450eb7a3d05076233068cee244fdc40c597d2713 Mon Sep 17 00:00:00 2001 From: Abdallah AMMAR Date: Tue, 27 Apr 2021 02:48:03 +0200 Subject: [PATCH] optimize Jastrow for SCF wavefunction --- src/opt_Jast/opt_jast_freegrad.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/opt_Jast/opt_jast_freegrad.py b/src/opt_Jast/opt_jast_freegrad.py index 0f8b6bf..8562189 100644 --- 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) # !!!