[feat] configurable QE executables with core mapping support

doc/tutorials/Ce2O3_csc_w90/dft_input/ce2o3.win

@@ -79,20 +79,8 @@ dos_kmesh = 50
 !dos_smr_fixed_en_width = 0.05
 
 begin projections
-Ce1:l=3,mr=4:x=1,0,0
-Ce1:l=3,mr=3:x=1,0,0
-Ce1:l=3,mr=5:x=1,0,0
-Ce1:l=3,mr=2:x=1,0,0
-Ce1:l=3,mr=6:x=1,0,0
-Ce1:l=3,mr=1:x=1,0,0
-Ce1:l=3,mr=7:x=1,0,0
-Ce2:l=3,mr=4:x=1,0,0
-Ce2:l=3,mr=3:x=1,0,0
-Ce2:l=3,mr=5:x=1,0,0
-Ce2:l=3,mr=2:x=1,0,0
-Ce2:l=3,mr=6:x=1,0,0
-Ce2:l=3,mr=1:x=1,0,0
-Ce2:l=3,mr=7:x=1,0,0
+Ce1:l=3
+Ce2:l=3
 end projections
 
 begin kpoints

doc/tutorials/Ce2O3_csc_w90/dmft_config.toml

@@ -29,18 +29,27 @@ dc_dmft = true
 calc_energies = true
 
 h5_save_freq = 1
+store_solver = false
 
 [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"
+mpi_exe = "mpirun"
 projector_type = "w90"
-dft_exec = "pw.x"
 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}"
+proj = "projwfc.x -nk {number_cores}"
+win_pp = "wannier90.x -pp"
+win = "wannier90.x"

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 = \"qe\"\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"
      ]
     }
    ],
@@ -189,8 +200,10 @@
    "metadata": {},
    "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."
+    "For the interaction Hamiltonian we use `density_density`. Unlike the Kanamori Hamiltonian this one is not rotationally invariant, so the interaction matrix must be built in the same cubic-harmonic convention as the Wannier projections. We therefore set `h_int_basis = \"qe\"` to match the Wannier90/QE convention and simply request the full $f$ shell with `Ce1:l=3` / `Ce2:l=3` in the projections card of `ce2o3.win`, which yields the orbitals in the natural Wannier90 order `mr=1..7`. Note that solid_dmft rotates the local problem into the local-Hamiltonian eigenbasis (`rot_mat_type='hloc_diag'`). 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. \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

@@ -98,8 +98,22 @@ def run(number_cores, qe_file_ext, qe_exec, mpi_profile, mpi_exe_param, seedname
 
     # get MPI env
     hostfile = mpi_helpers.create_hostfile(number_cores, mpi_profile)
-    qe_exec_path = qe_exec.strip(qe_exec.rsplit('/')[-1])
-    qe_exec = qe_exec_path
+
+    valid_exec_keys = {"path", "pw", "pw2wan", "bands", "proj", "win_pp", "win"}
+    if isinstance(qe_exec, str):
+        qe_exec_path = os.path.dirname(qe_exec)
+        if qe_exec_path:
+            qe_exec_path += '/'
+        qe_select = {"path": qe_exec_path}
+    else:
+        assert "path" in qe_exec, "If dft_exec is not a string it must at least specify the path key"
+        unknown_keys = set(qe_exec.keys()) - valid_exec_keys
+        if unknown_keys:
+            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
@@ -115,17 +129,22 @@ def run(number_cores, qe_file_ext, qe_exec, mpi_profile, mpi_exe_param, seedname
         print('\nMPI executable for QE:', mpi_exe)
 
         if qe_file_ext in ['scf', 'nscf', 'mod_scf', 'bnd']:
-            qe_exec += f'pw.x -nk {number_cores}'
+            qe_exec += qe_select.get("pw", "pw.x -nk {number_cores}")
         elif qe_file_ext in ['pw2wan']:
-            qe_exec += 'pw2wannier90.x -nk 1 -pd .true.'
+            qe_exec += qe_select.get("pw2wan", "pw2wannier90.x -nk 1 -pd .true.")
         elif qe_file_ext in ['bands']:
-            qe_exec += f'bands.x -nk {number_cores}'
+            qe_exec += qe_select.get("bands", "bands.x -nk {number_cores}")
         elif qe_file_ext in ['proj']:
-            qe_exec += f'projwfc.x -nk {number_cores}'
+            qe_exec += qe_select.get("proj", "projwfc.x -nk {number_cores}")
         elif qe_file_ext in ['win_pp']:
-            qe_exec += 'wannier90.x -pp'
+            qe_exec += qe_select.get("win_pp", "wannier90.x -pp")
         elif qe_file_ext in ['win']:
-            qe_exec += 'wannier90.x'
+            qe_exec += qe_select.get("win", "wannier90.x")
+
+        try:
+            qe_exec = qe_exec.format(**{**os.environ, "number_cores": number_cores})
+        except KeyError as e:
+            raise ValueError(f"Unknown placeholder {e} in dft_exec. Available: 'number_cores' and environment variables.") from None
 
         arguments = mpi_helpers.get_mpi_arguments(mpi_profile, mpi_exe, number_cores, qe_exec, hostfile)
         _start_with_piping(mpi_exe, arguments, qe_file_ext, env_vars, seedname)

python/solid_dmft/io_tools/documentation.txt

@@ -477,8 +477,22 @@ dft_code : string
 
         * 'vasp'
         * 'qe'
-dft_exec : string, default = 'vasp_std'
-        command for the DFT executable
+dft_exec : string or table, default = 'vasp_std'
+        command for the DFT executable. For VASP this is a simple string.
+        For QE this can be a string (path to QE executables) or a TOML table
+        ``[dft.dft_exec]`` with per-executable overrides. Available keys:
+
+        * ``path`` — base path prepended to all executables (default: '')
+        * ``pw`` — pw.x command (default: 'pw.x -nk {number_cores}')
+        * ``pw2wan`` — pw2wannier90.x command (default: 'pw2wannier90.x -nk 1 -pd .true.')
+        * ``bands`` — bands.x command (default: 'bands.x -nk {number_cores}')
+        * ``proj`` — projwfc.x command (default: 'projwfc.x -nk {number_cores}')
+        * ``win_pp`` — wannier90.x preprocessing command (default: 'wannier90.x -pp')
+        * ``win`` — wannier90.x command (default: 'wannier90.x')
+
+        Use ``{number_cores}`` as a placeholder in commands, it will be replaced
+        with the value of ``n_cores``. Environment variables can be used the same
+        way, e.g. ``{HOME}`` or ``{SLURM_NTASKS}``, and are expanded at run time.
 mpi_env : string, default = 'default'
         selection for mpi env for DFT / VASP in default this will only call VASP as mpirun -np n_cores_dft dft_exec
         Possible values: