Merge pull request #7 from mir-group/add_pbc_sdmx

add experimental pyscf.pbc module for sdmx features

ciderpress/pyscf/pbc/__init__.py

@@ -0,0 +1,9 @@
+import warnings
+
+warnings.warn(
+    "WARNING: The ciderpress.pyscf.pbc module is highly experimental. "
+    "Only the SDMX nonlocal features are supported, and the memory "
+    "requirements are high. It is provided for the sole purpose "
+    "of reproducing past results. A more robust and fully-featured "
+    "version is planned for future development."
+)

ciderpress/pyscf/pbc/dft.py

@@ -0,0 +1,105 @@
+from pyscf import lib
+
+from ciderpress.pyscf.dft import _CiderKS as _MolCiderKS
+from ciderpress.pyscf.dft import get_slxc_settings, load_cider_model
+from ciderpress.pyscf.pbc.numint import CiderKNumInt, CiderNumInt, numint
+from ciderpress.pyscf.pbc.sdmx_fft import PySCFSDMXInitializer
+
+
+def make_cider_calc(
+    ks,
+    mlfunc,
+    xmix=1.0,
+    xc=None,
+    xkernel=None,
+    ckernel=None,
+    mlfunc_format=None,
+    nlc_coeff=None,
+    nldf_init=None,
+    sdmx_init=None,
+    dense_mesh=None,
+    rhocut=None,
+):
+    mlfunc = load_cider_model(mlfunc, mlfunc_format)
+    ks.xc = get_slxc_settings(xc, xkernel, ckernel, xmix)
+    new_ks = _CiderKS(
+        ks,
+        mlfunc,
+        xmix=xmix,
+        nldf_init=nldf_init,
+        sdmx_init=sdmx_init,
+        rhocut=rhocut,
+        nlc_coeff=nlc_coeff,
+        dense_mesh=dense_mesh,
+    )
+    return lib.set_class(new_ks, (_CiderKS, ks.__class__))
+
+
+class _CiderKS(_MolCiderKS):
+    def __init__(
+        self,
+        mf,
+        mlxc,
+        xmix=1.0,
+        nldf_init=None,
+        sdmx_init=None,
+        rhocut=None,
+        nlc_coeff=None,
+        dense_mesh=None,
+    ):
+        self.dense_mesh = dense_mesh
+        super().__init__(mf, mlxc, xmix, nldf_init, sdmx_init, rhocut, nlc_coeff)
+
+    def set_mlxc(
+        self,
+        mlxc,
+        xmix=1.0,
+        nldf_init=None,
+        sdmx_init=None,
+        rhocut=None,
+        nlc_coeff=None,
+    ):
+        print(mlxc.settings, dir(mlxc.settings))
+        if nldf_init is None and mlxc.settings.has_nldf:
+            raise NotImplementedError
+        if sdmx_init is None and mlxc.settings.has_sdmx:
+            sdmx_init = PySCFSDMXInitializer(mlxc.settings.sdmx_settings, lowmem=False)
+        old_grids = self.grids
+        changed = False
+        if mlxc.settings.has_nldf:
+            raise NotImplementedError
+        if changed:
+            for key in (
+                "atom_grid",
+                "atomic_radii",
+                "radii_adjust",
+                "radi_method",
+                "becke_scheme",
+                "prune",
+                "level",
+            ):
+                self.grids.__setattr__(key, old_grids.__getattribute__(key))
+        settings = mlxc.settings
+        has_nldf = not settings.nldf_settings.is_empty
+        has_nlof = not settings.nlof_settings.is_empty
+        has_kpts = isinstance(self._numint, numint.KNumInt)
+        if has_nldf and has_nlof:
+            raise NotImplementedError
+        elif has_nldf:
+            raise NotImplementedError
+        elif has_nlof:
+            raise NotImplementedError
+        else:
+            if has_kpts:
+                cls = CiderKNumInt
+            else:
+                cls = CiderNumInt
+        self._numint = cls(
+            mlxc,
+            nldf_init,
+            sdmx_init,
+            xmix=xmix,
+            rhocut=rhocut,
+            nlc_coeff=nlc_coeff,
+            dense_mesh=self.dense_mesh,
+        )