From f05933e4f4b778208cd574c1b9094b3cc76e1cf2 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Fri, 23 Jul 2021 23:35:55 +0200 Subject: [PATCH 1/2] Jastrow opt --- bin/jast_opt.py | 20 +++++++++++++++----- 1 file changed, 15 insertions(+), 5 deletions(-) diff --git a/bin/jast_opt.py b/bin/jast_opt.py index c13efad..19c86e7 100755 --- a/bin/jast_opt.py +++ b/bin/jast_opt.py @@ -1,4 +1,4 @@ -#!/usr/bin/env python3 +#!/usr/bin/env python3 -u import scipy as sp import scipy.optimize @@ -17,7 +17,7 @@ from ezfio import ezfio # PARAMETERS thresh = 1.e-2 -block_time = 20 +block_time = 6 def main(): if len(sys.argv) != 2: @@ -45,6 +45,9 @@ def main(): atom_map = make_atom_map() + def get_params_b(): + return ezfio.jastrow_jast_b_up_dn + def get_params_pen(): d = ezfio.jastrow_jast_pen return np.array([d[m[0]] for m in atom_map]) @@ -72,6 +75,11 @@ def main(): return None, None + def set_params_b(x): + x = np.abs(x) + ezfio.set_jastrow_jast_b_up_up(x) + ezfio.set_jastrow_jast_b_up_dn(x) + def set_params_pen(x): x = np.abs(x) y=list(ezfio.jastrow_jast_pen) @@ -109,7 +117,8 @@ def main(): h = str(x) if h in memo_energy: return memo_energy[h] - set_params_pen(x) + set_params_b(x[0]) + set_params_pen(x[1:]) set_vmc_params() pid = os.fork() if pid == 0: @@ -150,14 +159,15 @@ def main(): def run(): - x = get_params_pen() + x = np.array([ get_params_b() ] + list(get_params_pen())) if sum(x) == 0.: jast_a_up_dn = ezfio.jastrow_jast_a_up_dn x += jast_a_up_dn opt = sp.optimize.minimize(f,x,method="Powell", options= {'disp':True, 'ftol':thresh,'xtol':0.02}) print("x = "+str(opt)) - set_params_pen(opt['x']) + set_params_b(opt['x'][0]) + set_params_pen(opt['x'][1:]) run() From 52e6ef08f8fb0ea5b78f18d65ac9055506ace41d Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Thu, 26 Aug 2021 11:41:32 +0200 Subject: [PATCH 2/2] Fixed det_beta_num_8 -> elec_beta_num_8 dimension in pseudo --- src/det.irp.f | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/det.irp.f b/src/det.irp.f index ffd547b..cd03882 100644 --- a/src/det.irp.f +++ b/src/det.irp.f @@ -1588,7 +1588,7 @@ END_PROVIDER BEGIN_PROVIDER [ double precision, det_beta_value, (det_beta_num_8) ] &BEGIN_PROVIDER [ double precision, det_beta_grad_lapl, (4,elec_beta_num,det_beta_num) ] -&BEGIN_PROVIDER [ double precision, det_beta_pseudo, (det_beta_num_8,det_beta_num_pseudo) ] +&BEGIN_PROVIDER [ double precision, det_beta_pseudo, (elec_beta_num_8,det_beta_num_pseudo) ] implicit none