Merge branch 'master' of necada.org:~/repo/qpms

Former-commit-id: 02d05da51614f95e6aae4c80da62b6eab940ff62

qpms/constants.py

@@ -0,0 +1,33 @@
+# unit conversions, mostly for standalone usage
+# TODO avoid importing the "heavy" qpms parts
+from scipy.constants import epsilon_0 as ε_0, c, pi as π, e as eV, hbar as ℏ, mu_0 as μ_0
+pi = π
+μm = 1e-6
+nm = 1e-9
+# "SCUFF FREQUENCY UNIT"
+SU = 3e14
+SCUFF_OMEGAUNIT = SU
+
+#freqs = freqs_weirdunits * c / μm
+
+def nm2eV(lambda_nm, n = 1):
+    return 2*π*c/(n * lambda_nm * nm) / (eV / ℏ)
+
+def eV2nm(e_eV, n = 1):
+    return 2*π*c/(n * e_eV * (eV/ℏ)) / nm
+
+def SU2eV(e_SU):
+    '''
+    Scuff frequency units to eV.
+    '''
+    return e_SU * SU / (eV / ℏ)
+
+def eV2SU(e_eV):
+    return e_eV * (eV / ℏ) / SU
+
+def SU2nm(e_SU, n = 1):
+    return 2*π*c/(n * e_SU * SU) / nm
+
+def nm2SU(lambda_nm, n = 1):
+    return 2*π*c/(n * lambda_nm * nm) / SU
+

qpms/lattices.h

@@ -135,7 +135,7 @@ static const PGenSphReturnData PGenSphDoneVal = {PGEN_DONE, {0,0,0}};
 static const PGenCart2ReturnData PGenCart2DoneVal = {PGEN_DONE, {0,0}};
 static const PGenCart3ReturnData PGenCart3DoneVal = {PGEN_DONE, {0,0,0}};
 
-typedef struct PGenSphClassInfo { // static PGenSph info
+typedef struct PGenClassInfo { // static PGenSph info
 	char * const name; // mainly for debugging purposes
 	int dimensionality; // lower-dimensional can be converted to higher-D, not vice versa; bit redundant with the following, whatever.
 	PGenPointFlags native_point_flags; // info about native coordinate system

qpms/qpms_c.pyx

@@ -8,6 +8,80 @@ from cython.parallel cimport parallel, prange
 #cimport openmp
 #openmp.omp_set_dynamic(1)
 
+#cdef extern from "stdbool.h":
+    
+# TODO put the declarations / cdef extern parts to a .pxd file
+
+cdef extern from "qpms_types.h":
+    cdef struct cart3_t:
+        double x
+        double y
+        double z
+    cdef struct cart2_t:
+        double x
+        double y
+    cdef struct sph_t:
+        double r
+        double theta
+        double phi
+    cdef struct pol_t:
+        double r
+        double phi
+    cdef union anycoord_point_t:
+        double z
+        cart3_t cart3
+        cart2_t cart2
+        pol_t pol
+    ctypedef enum qpms_normalisation_t:
+        QPMS_NORMALISATION_XU
+        QPMS_NORMALISATION_XU_CS
+        QPMS_NORMALISATION_NONE
+        QPMS_NORMALISATION_NONE_CS
+        QPMS_NORMALISATION_KRISTENSSON
+        QPMS_NORMALISATION_KRISTENSSON_CS
+        QPMS_NORMALISATION_POWER
+        QPMS_NORMALISATION_POWER_CS
+        QPMS_NORMALISATION_TAYLOR
+        QPMS_NORMALISATION_TAYLOR_CS
+        QPMS_NORMALISATION_SPHARM
+        QPMS_NORMALISATION_SPHARM_CS
+        QPMS_NORMALISATION_UNDEF
+    # maybe more if needed
+
+# Point generators from lattices.h
+cdef extern from "lattices.h":
+    ctypedef enum PGenPointFlags:
+        pass
+    struct PGenReturnData:
+        pass
+    struct PGenZReturnData:
+        pass
+    struct PGenPolReturnData:
+        pass
+    struct PGenSphReturnData:
+        pass
+    struct PGenCart2ReturnData:
+        pass
+    struct PGenCart3ReturnData:
+        pass
+    struct PGenClassInfo: # maybe important
+        pass
+    struct PGen: # probably important
+        PGenClassInfo* c
+        void *statedata
+    void PGen_destroy(PGen *g)
+
+    # now the individual PGen implementations:
+    # FIXME Is bint always guaranteed to be equivalent to _Bool? (I dont't think so.)
+    PGen PGen_xyWeb_new(cart2_t b1, cart2_t b2, double rtol, cart2_t offset,
+            double minR, bint inc_minR, double maxR, bint inc_maxR)
+    ctypedef enum PGen_1D_incrementDirection:
+        PGEN_1D_INC_FROM_ORIGIN
+        PGEN_1D_INC_TOWARDS_ORIGIN
+    PGen PGen_1D_new_minMaxR(double period, double offset, double minR, bint inc_minR,
+            double maxR, bint inc_maxR, PGen_1D_incrementDirection incdir)
+
+
 ## Auxillary function for retrieving the "meshgrid-like" indices; inc. nmax
 @cython.boundscheck(False)
 def get_mn_y(int nmax):

qpms/symmetries.h

@@ -0,0 +1,23 @@
+#ifndef SYMMETRIES_H
+#define SYMMETRIES_H
+/* TODO.
+ *
+ * Here will be functions providing point group operations
+ * operating on translation operators and T-matrices
+ * as in tmatrices.py.
+ * 
+ * At least I want:
+ * - Wigner D matrices
+ * - Basic mirror operations for T-matrices
+ * - Inversion operation for the translation matrices
+ *
+ * Maybe (much later) also point and space group irrep 
+ * functionality as in symmetries.py.
+ * However, I think that the group structures can be simply
+ * hard-coded/generated by a python script, then there is 
+ * no need to check the group consistency etc. at runtime.
+ *
+ * 
+ */
+
+#endif // SYMMETRIES_H

qpms/symmetries.py

@@ -395,6 +395,8 @@ point_group_info = { # representation info of some useful point groups
                  # permutation group generators
                                (Permutation(0,1, size=6)(2,3), # x -> - x mirror operation (i.e. yz mirror plane)
                                 Permutation(0,3, size=6)(1,2), # y -> - y mirror operation (i.e. xz mirror plane)
+                                # ^^^ btw, I guess that Permutation(0,1, size=6) and Permutation(2,3, size=6) would
+                                # do exactly the same job (they should; CHECK)
                                 Permutation(4,5, size=6)       # z -> - z mirror operation (i.e. xy mirror plane)
                                ), 
                  # dictionary with irrep generators

qpms/tmatrices.h

@@ -0,0 +1,12 @@
+#ifndef TMATRICES_H
+#define TMATRICES_H
+/* TODO
+ * This file will contain declarations of functions providing
+ * a) Mie T-matrix for spherical particle
+ *    i)  using Drude model
+ *    ii) using interpolated material data
+ * b) T-matrix from scuff-tmatrix output, using interpolation
+ */
+
+
+#endif //TMATRICES_H