update tutorials

doc/tutorials/Ce2O3_csc_w90/dmft_config.toml

@@ -0,0 +1,44 @@
+[general]
+seedname = "ce2o3"
+jobname = "b10-U6.46-J0.46"
+csc = true
+
+eta = 0.5
+n_iw = 100
+n_tau = 5001
+
+n_iter_dmft_first = 2
+n_iter_dmft_per = 1
+n_iter_dmft = 5
+
+block_threshold = 1e-03
+
+h_int_type = "density_density"
+U = 6.46
+J = 0.46
+beta = 10
+prec_mu = 0.1
+
+sigma_mix = 1.0
+g0_mix = 1.0
+dc_type = 0
+dc = true
+dc_dmft = true
+calc_energies = true
+
+h5_save_freq = 1
+
+[solver]
+type = "hubbardI"
+n_l = 15
+store_solver = false
+measure_G_l = false
+measure_density_matrix = true
+
+[dft]
+dft_code = "qe"
+n_cores = 10
+mpi_env = "default"
+projector_type = "w90"
+dft_exec = "pw.x"
+w90_tolerance = 1.e-1

doc/tutorials/Ce2O3_csc_w90/tutorial.ipynb

@@ -124,7 +124,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 3,
+   "execution_count": 1,
    "id": "165c087b",
    "metadata": {},
    "outputs": [
@@ -133,12 +133,10 @@
      "output_type": "stream",
      "text": [
       "[general]\n",
-      "seedname = ce2o3\n",
-      "jobname = b10-U6.46-J0.46\n",
-      "csc = True\n",
-      "#dft_mu = 0.\n",
-      "solver_type = hubbardI\n",
-      "n_l = 15\n",
+      "seedname = \"ce2o3\"\n",
+      "jobname = \"b10-U6.46-J0.46\"\n",
+      "csc = true\n",
+      "\n",
       "eta = 0.5\n",
       "n_iw = 100\n",
       "n_tau = 5001\n",
@@ -149,7 +147,7 @@
       "\n",
       "block_threshold = 1e-03\n",
       "\n",
-      "h_int_type = density_density\n",
+      "h_int_type = \"density_density\"\n",
       "U = 6.46\n",
       "J = 0.46\n",
       "beta = 10\n",
@@ -158,30 +156,31 @@
       "sigma_mix = 1.0\n",
       "g0_mix = 1.0\n",
       "dc_type = 0\n",
-      "dc = True\n",
-      "dc_dmft = True\n",
-      "calc_energies = True\n",
+      "dc = true\n",
+      "dc_dmft = true\n",
+      "calc_energies = true\n",
       "\n",
       "h5_save_freq = 1\n",
       "\n",
       "[solver]\n",
-      "store_solver = False\n",
-      "measure_G_l = False\n",
-      "measure_density_matrix = True\n",
+      "type = \"hubbardI\"\n",
+      "n_l = 15\n",
+      "store_solver = false\n",
+      "measure_G_l = false\n",
+      "measure_density_matrix = true\n",
       "\n",
       "[dft]\n",
-      "dft_code = qe\n",
+      "dft_code = \"qe\"\n",
       "n_cores = 10\n",
-      "mpi_env = default\n",
-      "projector_type = w90\n",
-      "dft_exec = \n",
-      "w90_exec = wannier90.x\n",
+      "mpi_env = \"default\"\n",
+      "projector_type = \"w90\"\n",
+      "dft_exec = \"pw.x\"\n",
       "w90_tolerance = 1.e-1\n"
      ]
     }
    ],
    "source": [
-    "!cat ./dmft_config.ini"
+    "!cat ./dmft_config.toml"
    ]
   },
   {
@@ -509,7 +508,7 @@
  ],
  "metadata": {
   "kernelspec": {
-   "display_name": "Python 3 (ipykernel)",
+   "display_name": "Python 3",
    "language": "python",
    "name": "python3"
   },
@@ -523,7 +522,7 @@
    "name": "python",
    "nbconvert_exporter": "python",
    "pygments_lexer": "ipython3",
-   "version": "3.10.12"
+   "version": "3.10.10"
   }
  },
  "nbformat": 4,

doc/tutorials/NNO_os_plo_mag/config.ini → doc/tutorials/NNO_os_plo_mag/config.toml

@@ -1,47 +1,47 @@
 [general]
-seedname = nno
-jobname = NNO_lowT
+seedname = "nno"
+jobname = "NNO_lowT"
 
-enforce_off_diag = False
+enforce_off_diag = false
 block_threshold = 0.001
 
-solver_type = cthyb
 n_iw = 2001
 n_tau = 20001
 
 prec_mu = 0.001
 
-h_int_type = density_density
+h_int_type = "density_density"
 U = 8.0
 J = 1.0
 
 # temperature ~290 K
 beta = 40
 
-magnetic = True
+magnetic = true
 magmom = -0.3, 0.3
-afm_order = True
+afm_order = true
 
 n_iter_dmft = 14
 
 g0_mix = 0.9
 
 dc_type = 0
-dc = True
-dc_dmft = False
+dc = true
+dc_dmft = false
 
-load_sigma = False
-path_to_sigma = pre_AFM.h5
+load_sigma = false
+path_to_sigma = "pre_AFM.h5"
 
 [solver]
+type = "cthyb"
 length_cycle = 2000
 n_warmup_cycles = 5e+3
 n_cycles_tot = 1e+7
 imag_threshold = 1e-5
 
-perform_tail_fit = True
+perform_tail_fit = true
 fit_max_moment = 6
 fit_min_w = 10
 fit_max_w = 16
-measure_density_matrix = True
+measure_density_matrix = true
 

doc/tutorials/NNO_os_plo_mag/ref/config.ini → doc/tutorials/NNO_os_plo_mag/ref/config.toml

@@ -1,47 +1,47 @@
 [general]
-seedname = nno
-jobname = NNO_lowT
+seedname = "nno"
+jobname = "NNO_lowT"
 
-enforce_off_diag = False
+enforce_off_diag = false
 block_threshold = 0.001
 
-solver_type = cthyb
 n_iw = 2001
 n_tau = 20001
 
 prec_mu = 0.001
 
-h_int_type = density_density
+h_int_type = "density_density"
 U = 8.0
 J = 1.0
 
 # temperature ~290 K
 beta = 40
 
-magnetic = True
+magnetic = true
 magmom = -0.3, 0.3
-afm_order = True
+afm_order = true
 
 n_iter_dmft = 14
 
 g0_mix = 0.9
 
 dc_type = 0
-dc = True
-dc_dmft = False
+dc = true
+dc_dmft = false
 
-load_sigma = False
-path_to_sigma = pre_AFM.h5
+load_sigma = false
+path_to_sigma = "pre_AFM.h5"
 
 [solver]
+type = "cthyb"
 length_cycle = 2000
 n_warmup_cycles = 5e+3
 n_cycles_tot = 1e+7
 imag_threshold = 1e-5
 
-perform_tail_fit = True
+perform_tail_fit = true
 fit_max_moment = 6
 fit_min_w = 10
 fit_max_w = 16
-measure_density_matrix = True
+measure_density_matrix = true