stjames 0.0.12__py3-none-any.whl → 0.0.14__py3-none-any.whl

stjames/grid_settings.py

@@ -12,15 +12,15 @@ class RadialGridType(LowercaseStrEnum):
 
 class GridSettings(Base):
     radial_grid_type: RadialGridType = RadialGridType.LMG
-    angular_num_points: pydantic.PositiveInt = 590
+    angular_num_points: pydantic.PositiveInt = 434
 
     weight_cutoff: pydantic.PositiveFloat = 1e-14
 
     # for LMG
-    radial_precision: pydantic.PositiveFloat = 1e-12
+    radial_precision: pydantic.PositiveFloat = 1e-11
 
     # for other schemes, like KK
-    radial_num_points: pydantic.PositiveInt = 99
+    radial_num_points: pydantic.PositiveInt = 75
 
     # pruning?
     prune: bool = True

stjames/int_settings.py

@@ -10,9 +10,12 @@ class ERIStrategy(LowercaseStrEnum):
     # Raffinetti-style supermatrix
     SUPERMATRIX = "supermatrix"
 
-    # let the software choose based on the molecule
+    # let the software choose between direct and supermatrix based on size
     AUTO = "auto"
 
+    # resolution of the identity for J and K
+    RIJK = "rijk"
+
 
 class IntSettings(Base):
     strategy: ERIStrategy = ERIStrategy.AUTO
@@ -21,3 +24,8 @@ class IntSettings(Base):
     eri_threshold: pydantic.PositiveFloat = 1e-9
     csam_multiplier: pydantic.PositiveFloat = pydantic.Field(default=1, ge=1)
     pair_overlap_threshold: pydantic.PositiveFloat = 1e-10
+
+    @property
+    def resolution_of_the_identity(self) -> bool:
+        """ Abstracting in case we add RIJCOSX, etc later """
+        return self.strategy == ERIStrategy.RIJK

stjames/scf_settings.py

@@ -1,4 +1,4 @@
-from typing import Optional
+from typing import Optional, Any
 import pydantic
 
 from .base import Base, LowercaseStrEnum
@@ -35,18 +35,21 @@ class SCFSettings(Base):
     #### damping
     do_damping: bool = True
     # when should we stop damping?
-    end_damping_error: pydantic.PositiveFloat = 0.5
+    end_damping_error: pydantic.PositiveFloat = 0.1
     # what damping factor should we use?
-    damping_factor: float = pydantic.Field(ge=0, le=1, default=0.5)
+    damping_factor: float = pydantic.Field(ge=0, le=1, default=0.7)
 
     #### level shifting
     do_level_shift: bool = True
     # how much? (Eh)
-    level_shift_magnitude: pydantic.PositiveFloat = 0.1
+    level_shift_magnitude: pydantic.PositiveFloat = 0.25
     # when should we stop?
     end_level_shift_error: pydantic.PositiveFloat = 0.1
 
-    #### reset incremental fock build
+    #### incremental
+    # do incremental fock build?
+    do_incremental: bool = True
+    # reset incremental fock build
     rebuild_frequency: pydantic.PositiveInt = 20
 
     #### when are we converged?
@@ -57,7 +60,7 @@ class SCFSettings(Base):
     #### DIIS
     do_diis: bool = True
     # error below which we'll start DIIS
-    start_diis_max_error: pydantic.PositiveFloat = 0.5
+    start_diis_max_error: pydantic.PositiveFloat = 0.2
     # first iteration we'll consider starting DIIS
     start_diis_iter: pydantic.PositiveInt = 3
     # iteration past which we'll start DIIS even if error is high
@@ -65,3 +68,8 @@ class SCFSettings(Base):
 
     # if ``read`` initialization is selected
     initial_density_matrix_guess: Optional[list[list[float]]] = None
+
+    def model_post_init(self, __context: Any) -> None:
+        # disable incremental Fock for RI
+        if self.int_settings.resolution_of_the_identity:
+            self.do_incremental = False

stjames/settings.py

@@ -113,15 +113,15 @@ def _assign_settings_by_mode(settings: Settings) -> None:
         scf_settings.int_settings.csam_multiplier = 3.0
         scf_settings.int_settings.pair_overlap_threshold = 1e-8
     elif mode == Mode.RAPID:
-        scf_settings.energy_threshold = 1e-6
+        scf_settings.energy_threshold = 5e-5
         scf_settings.rms_error_threshold = 1e-8
         scf_settings.max_error_threshold = 1e-6
         scf_settings.rebuild_frequency = 20
-        scf_settings.int_settings.eri_threshold = 1e-9
-        scf_settings.int_settings.csam_multiplier = 1.0
+        scf_settings.int_settings.eri_threshold = 1e-8
+        scf_settings.int_settings.csam_multiplier = 5.0
         scf_settings.int_settings.pair_overlap_threshold = 1e-9
     elif mode == Mode.CAREFUL:
-        scf_settings.energy_threshold = 1e-7
+        scf_settings.energy_threshold = 1e-6
         scf_settings.rms_error_threshold = 1e-9
         scf_settings.max_error_threshold = 1e-7
         scf_settings.rebuild_frequency = 10

{stjames-0.0.12.dist-info → stjames-0.0.14.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: stjames
-Version: 0.0.12
+Version: 0.0.14
 Summary: standardized JSON atom/molecule encoding scheme
 Author-email: Corin Wagen <corin@rowansci.com>
 Project-URL: Homepage, https://github.com/rowansci/stjames

{stjames-0.0.12.dist-info → stjames-0.0.14.dist-info}/RECORD

@@ -4,19 +4,19 @@ stjames/basis_set.py,sha256=uax7wOv7C9640TMDOkFqTQvgZ5UxvyWx1Fp8-IGzils,935
 stjames/calculation.py,sha256=H2YubnWeWCg62MSdih4PT1jBqFosT8QZ1ioljOHvvTE,784
 stjames/corrections.py,sha256=vVO0CEBxWveCsWGd2Fa9D9eFeteFYB_bpa56T2f8S-Y,268
 stjames/diis_settings.py,sha256=vplTXRf_noJYJM3Qfre1aHsb9ZTfSrQAL7_zA41zvMg,546
-stjames/grid_settings.py,sha256=d1JKMgPp30FX8925TKSSCXAA3ji4OpvSLjOh8T52bUU,640
-stjames/int_settings.py,sha256=9B3Np7cV2A2C2PqUoxITHlJ2J90558thqkX2JDNxk-U,635
+stjames/grid_settings.py,sha256=VOvqtfZD7aHQ-mAhS8BQGcd-X0d93jNId24Txpoe0cs,640
+stjames/int_settings.py,sha256=b_H95GOcom0U5uU26HxZ6eymiBCbwGe7Nj1DvPFm0Pw,898
 stjames/methods.py,sha256=7cs5aaz1khuY1E9ozCYQvwkWdjhAMhfBIXc0pd6rU9w,369
 stjames/modes.py,sha256=xw46Cc7f3eTS8i35qECi-8DocAlANhayK3w4akD4HBU,496
 stjames/molecule.py,sha256=cOtSI0pxyQeVLqR0E0owx4MU4HUor0c36kwUP9564wE,2820
 stjames/opt_settings.py,sha256=qhmhodrk0d3tGlBEl5RVCWvTYBzOKZTLdOqmkmRoF0I,735
-stjames/scf_settings.py,sha256=rsXk19OQmOLsiYT3vREEia4RMU89uMUQceVA1UsvlY0,2104
-stjames/settings.py,sha256=uMtILIxJ3dF1UI_V6Z-_bZr81j3fLAhoZx_796NBsJ8,7148
+stjames/scf_settings.py,sha256=e31f1mWRmcFkMnc-loQak_2037L-l4AYpnl-glchrCc,2388
+stjames/settings.py,sha256=-5d_87av6QO_PUtZXTTpMW29IMc8yHHOdEnS811zfUQ,7148
 stjames/status.py,sha256=wTKNcNxStoEHrxxgr_zTyN90NITa3rxMQZzOgrCifEw,332
 stjames/tasks.py,sha256=TTl-iTdvDNCZTdPsyS6bYmxzY0ez9PgYlL62fztayXQ,307
 stjames/thermochem_settings.py,sha256=ZTLz31v8Ltutde5Nfm0vH5YahWjcfFWfr_R856KffxE,517
-stjames-0.0.12.dist-info/LICENSE,sha256=i7ehYBS-6gGmbTcgU4mgk28pyOx2kScJ0kcx8n7bWLM,1084
-stjames-0.0.12.dist-info/METADATA,sha256=9_RxJtFnM7V9LPwsvJsh3v7hN_rM2ytvtFD6i1Exv_I,1605
-stjames-0.0.12.dist-info/WHEEL,sha256=oiQVh_5PnQM0E3gPdiz09WCNmwiHDMaGer_elqB3coM,92
-stjames-0.0.12.dist-info/top_level.txt,sha256=FYCwxl6quhYOAgG-mnPQcCK8vsVM7B8rIUrO-WrQ_PI,8
-stjames-0.0.12.dist-info/RECORD,,
+stjames-0.0.14.dist-info/LICENSE,sha256=i7ehYBS-6gGmbTcgU4mgk28pyOx2kScJ0kcx8n7bWLM,1084
+stjames-0.0.14.dist-info/METADATA,sha256=RKKOmN54s9Jhr7j0NOb7brYFfEEEgijMMwVPh68Uxh8,1605
+stjames-0.0.14.dist-info/WHEEL,sha256=oiQVh_5PnQM0E3gPdiz09WCNmwiHDMaGer_elqB3coM,92
+stjames-0.0.14.dist-info/top_level.txt,sha256=FYCwxl6quhYOAgG-mnPQcCK8vsVM7B8rIUrO-WrQ_PI,8
+stjames-0.0.14.dist-info/RECORD,,