[doc] update to Ce2O3 QE CSC tutorial

Author: the-hampel

doc/tutorials/Ce2O3_csc_w90/dmft_config.toml

@@ -15,7 +15,7 @@ enforce_off_diag = false
 block_threshold = 1e-03
 
 h_int_type = "density_density"
-h_int_basis = "qe"
+h_int_basis = "triqs"
 U = 6.46
 J = 0.46
 beta = 10
@@ -41,10 +41,12 @@ measure_density_matrix = true
 dft_code = "qe"
 n_cores = 10
 mpi_env = "default"
+mpi_exe = "mpirun"
 projector_type = "w90"
 w90_tolerance = 1e-1
 
 [dft.dft_exec]
+path = '/path/to/q-e/bin'
 pw = "pw.x -nk {number_cores}"
 pw2wan = "pw2wannier90.x -nk 1 -pd .true."
 bands = "bands.x -nk {number_cores}"

doc/tutorials/Ce2O3_csc_w90/tutorial.ipynb

@@ -145,9 +145,11 @@
       "n_iter_dmft_per = 1\n",
       "n_iter_dmft = 5\n",
       "\n",
+      "enforce_off_diag = false\n",
       "block_threshold = 1e-03\n",
       "\n",
       "h_int_type = \"density_density\"\n",
+      "h_int_basis = \"triqs\"\n",
       "U = 6.46\n",
       "J = 0.46\n",
       "beta = 10\n",
@@ -161,21 +163,30 @@
       "calc_energies = true\n",
       "\n",
       "h5_save_freq = 1\n",
+      "store_solver = false\n",
       "\n",
       "[solver]\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",
       "n_cores = 10\n",
       "mpi_env = \"default\"\n",
+      "mpi_exe = \"mpirun\"\n",
       "projector_type = \"w90\"\n",
-      "dft_exec = \"pw.x\"\n",
-      "w90_tolerance = 1.e-1\n"
+      "w90_tolerance = 1e-1\n",
+      "\n",
+      "[dft.dft_exec]\n",
+      "path = '/path/to/q-e/bin'\n",
+      "pw = \"pw.x -nk {number_cores}\"\n",
+      "pw2wan = \"pw2wannier90.x -nk 1 -pd .true.\"\n",
+      "bands = \"bands.x -nk {number_cores}\"\n",
+      "proj = \"projwfc.x -nk {number_cores}\"\n",
+      "win_pp = \"wannier90.x -pp\"\n",
+      "win = \"wannier90.x\"\n"
      ]
     }
    ],
@@ -190,7 +201,9 @@
    "source": [
     "Of course you'll have to switch `csc` on to perform the charge self-consistent calculations. Then we choose the HubbardI Solver, set the number of Legendre polynomials, Matsubara frequencies $i\\omega_n$ and imaginary time grid points $\\tau$. In this calculation we perform five iterations in total, of which the two first ones are one-shot DMFT iterations, followed by three DFT and three DMFT steps.\n",
     "For the interaction Hamiltonian we use `density_density`. Note that you unlike the Kanamori Hamiltonian, this one is not rotationally invariant, so the correct order of the orbitals must be set (inspect the projections card in `ce2o3.win`). We must also use `dc_dmft` and `calc_energies`, since we are interested in total energies.\n",
-    "Finally, we will specify some details for the DFT manager, i.e. to use QE, W90 and the tolerance for the mapping of shells. Note that this value should in general be $1e-6$, but for demonstration purposes we reduce it here. If `dft_exec` is empty, it will assume that `pw.x` and other QE executables are available."
+    "Finally, we will specify some details for the DFT manager, i.e. to use QE, W90 and the tolerance for the mapping of shells. Note that this value should in general be $1e-6$, but for demonstration purposes we reduce it here. \n",
+    "\n",
+    "Here, we demonstarte how for QE `dft_exec` can be a dictionary in toml formatting style. You can very flexibly add custom commands for each part of the QE executables used if you like. You can also just simply write `dft_exec=/path/to/qe/bin/pw.x` and it will simply pick other executables for QE from there. If `dft_exec` is empty, it will assume that `pw.x` and other QE executables are available."
    ]
   },
   {

python/solid_dmft/dft_managers/qe_manager.py

@@ -112,6 +112,8 @@ def run(number_cores, qe_file_ext, qe_exec, mpi_profile, mpi_exe_param, seedname
             raise ValueError(f"Unknown keys in dft_exec: {unknown_keys}. Valid keys: {valid_exec_keys}")
         qe_select = qe_exec
     qe_exec = qe_select.get("path", "")
+    if qe_exec and not qe_exec.endswith('/'):
+        qe_exec += '/'
 
     if mpi.is_master_node():
         # clean environment