move plo cfg parameter

doc/tutorials/PrNiO3_csc_vasp_plo_cthyb/2_dmft_csc/dmft_config.toml

@@ -3,7 +3,7 @@ seedname = "vasp"
 set_rot = "hloc"
 
 csc = true
-plo_cfg = "plo.cfg"
+
 
 prec_mu = 0.001
 
@@ -43,5 +43,6 @@ n_cores = 1
 dft_code = "vasp"
 dft_exec = "vasp_std"
 mpi_env = "default"
+plo_cfg = "plo.cfg"
 projector_type = "plo"
 store_eigenvals = true

doc/tutorials/PrNiO3_csc_vasp_plo_cthyb/tutorial.ipynb

@@ -163,7 +163,6 @@
     "Group [general]:\n",
     "\n",
     "* `set_rot = \"hloc\"`: rotates the local impurity problem into a basis where the local Hamiltonian is diagonal\n",
-    "* `plo_cfg = \"plo.cfg\"`: the name of the config file for constructing the PLOs (see below)\n",
     "* `n_l = 35`: the number of Legendre coefficients to measure the imaginary-time Green's function in. Too few resulting in a \"bumpy\" Matsubara self-energy, too many include simulation noise. See also https://doi.org/10.1103/PhysRevB.84.075145.\n",
     "* `dc_dmft = true`: using the DMFT occupations for the double counting is mandatory in CSC calculations. The DFT occupations are not well defined after the first density correction anymore\n",
     "\n",
@@ -178,6 +177,7 @@
     "* `dft_code = \"vasp\"`: we are running VASP\n",
     "* `dft_exec = \"vasp_std\"`: the executable is vasp_std and its path is in the ROOT variable in our docker setup  \n",
     "* `mpi_env = \"default\"`: sets the mpi environment\n",
+    "* `plo_cfg = \"plo.cfg\"`: the name of the config file for constructing the PLOs\n",
     "* `projector_type = \"plo\"`: chooses PLO projectors\n",
     "\n",
     "The [plo.cfg](2_dmft_csc/plo.cfg) file is described [here](https://triqs.github.io/dft_tools/latest/guide/conv_vasp.html). The [rotations.dat](2_dmft_csc/rotations.dat) file is generated by diagonalizing the local d-shell density matrix and identifying the least occupied eigenstates as eg states. This we have limited k-point resolution wie also specify the band indices that describe our target space (isolated set of correlated states).\n",

python/solid_dmft/csc_flow.py

@@ -44,18 +44,18 @@
 from solid_dmft.dft_managers import vasp_manager as vasp
 from solid_dmft.dft_managers import qe_manager as qe
 
-def _run_plo_converter(general_params):
+def _run_plo_converter(general_params, dft_params):
     if not mpi.is_master_node():
         return
 
     # Checks for plo file for projectors
-    if not os.path.exists(general_params['plo_cfg']):
+    if not os.path.exists(dft_params['plo_cfg']):
         print('*** Input PLO config file not found! '
-              + 'I was looking for {} ***'.format(general_params['plo_cfg']))
+              + 'I was looking for {} ***'.format(dft_params['plo_cfg']))
         mpi.MPI.COMM_WORLD.Abort(1)
 
     # Runs plo converter
-    plo_converter.generate_and_output_as_text(general_params['plo_cfg'], vasp_dir='./')
+    plo_converter.generate_and_output_as_text(dft_params['plo_cfg'], vasp_dir='./')
     # Writes new H(k) to h5 archive
     converter = VaspConverter(filename=general_params['seedname'])
     converter.convert_dft_input()
@@ -190,7 +190,7 @@ def _full_vasp_run(general_params, dft_params, initial_run, n_iter_dft=1, sum_k=
             vasp.run_charge_update()
 
         if dft_params['projector_type'] == 'plo':
-            _run_plo_converter(general_params)
+            _run_plo_converter(general_params, dft_params)
             irred_indices = None
         elif dft_params['projector_type'] == 'w90':
             _run_wannier90(general_params, dft_params)

python/solid_dmft/io_tools/default.toml

@@ -42,7 +42,6 @@ n_w = 5001
 noise_level_initial_sigma = 0.0
 occ_conv_crit = -1.0
 path_to_sigma = "<none>"
-plo_cf = "plo.cfg"
 prec_mu = 1e-4
 ratio_F4_F2 = "<none>"
 sampling_h5_save_freq = 5
@@ -166,6 +165,7 @@ mpi_env = "default"
 n_cores = "<none>"
 n_iter = 4
 n_iter_first = "<dft.n_iter>"
+plo_cfg = "plo.cfg"
 projector_type = "w90"
 store_eigenvals = false
 w90_exec = "wannier90.x"

python/solid_dmft/io_tools/documentation.txt

@@ -151,8 +151,6 @@ occ_conv_crit : float, default = -1.0
 path_to_sigma : str, default = None
         path to h5 file from which the sigma should be loaded.
         Needed if load_sigma is true
-plo_cfg : str, default = 'plo.cfg'
-        config file for PLOs for the converter
 prec_mu : float, default = 1e-4
         general precision for determining the chemical potential at any time calc_mu is called
 ratio_F4_F2 : float or list of float, default = None
@@ -437,6 +435,8 @@ n_iter : int, default = 4
 n_iter_first : int, default = dft.n_iter
         number of DFT iterations in the first charge correction because this
         first charge correction usually changes the DFT wave functions the most.
+plo_cfg : str, default = 'plo.cfg'
+        config file for PLOs for the converter
 projector_type : string, default = 'w90'
         plo: uses VASP's PLO formalism, requires LOCPROJ in the INCAR
         w90: uses Wannier90 (for VASP and QuantumEspresso)