Expose low-level scalar Ewald sums via cython.
Former-commit-id: 9910decff1e8e91c802f0f8d10573ec430dda468
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Marek Nečada
parent
2d891be12f
commit
aa86fcfb08
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@ -44,7 +44,7 @@ gsl_error_handler_t IgnoreUnderflowsGSLErrorHandler;
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* Used internally by qpms_translation_calculator_t.
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* Initialised by qpms_ewald3_constants_init() and freed by qpms_ewald3_constants_free().
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*/
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typedef struct {
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typedef struct qpms_ewald3_constants_t {
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qpms_l_t lMax;
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qpms_y_t nelem_sc;
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/// The values of maximum \a j's in the long-range part summation, `[(l-|m|/2)]`.
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123
qpms/qpms_c.pyx
123
qpms/qpms_c.pyx
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@ -635,4 +635,127 @@ def lll_reduce(basis, double delta=0.75):
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return basis
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cdef PGen get_PGen_direct(direct_basis, bint include_origin=False, double layers=30):
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dba = np.array(direct_basis)
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if not (dba.shape == (2,2)):
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raise NotImplementedError
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cdef cart2_t b1, b2
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b1.x = dba[0,0]
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b1.y = dba[0,1]
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b2.x = dba[1,0]
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b2.y = dba[0,1]
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cdef double maxR = layers*max(cart2norm(b1), cart2norm(b2))
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return PGen_xyWeb_new(b1, b2, BASIS_RTOL, CART2_ZERO, 0, include_origin, maxR, False)
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cdef double get_unitcell_volume(direct_basis):
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dba = np.array(direct_basis)
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if not (dba.shape == (2,2)):
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raise NotImplementedError
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cdef cart2_t b1, b2
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b1.x = dba[0,0]
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b1.y = dba[0,1]
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b2.x = dba[1,0]
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b2.y = dba[0,1]
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return l2d_unitcell_area(b1, b2)
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cdef PGen get_PGen_reciprocal2pi(direct_basis, double layers = 30):
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dba = np.array(direct_basis)
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if not (dba.shape == (2,2)):
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raise NotImplementedError
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cdef cart2_t b1, b2, rb1, rb2
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b1.x = dba[0,0]
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b1.y = dba[0,1]
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b2.x = dba[1,0]
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b2.y = dba[0,1]
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if(l2d_reciprocalBasis2pi(b1, b2, &rb1, &rb2) != 0):
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raise RuntimeError
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cdef double maxK = layers*max(cart2norm(rb1), cart2norm(rb2))
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return PGen_xyWeb_new(rb1, rb2, BASIS_RTOL, CART2_ZERO,
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0, True, maxK, False)
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cdef class Ewald3Calculator:
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'''Wrapper class over qpms_ewald3_constants_t.
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Mainly for testing low-level scalar Ewald summation functionality.'''
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cdef qpms_ewald3_constants_t *c
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def __cinit__(self, qpms_l_t lMax, int csphase = -1):
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if (csphase != -1 and csphase != 1):
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raise ValueError("csphase must be +1 or -1, not %d" % csphase)
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self.c = qpms_ewald3_constants_init(lMax, csphase)
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def __dealloc__(self):
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qpms_ewald3_constants_free(self.c)
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def sigma0(self, double eta, cdouble wavenumber, do_err = False):
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cdef int retval
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cdef double err
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cdef cdouble result
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retval = ewald3_sigma0(&result, &err, self.c, eta, wavenumber)
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if retval:
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raise RuntimeError("ewald3_sigma0 returned non-zero value (%d)" % retval)
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if do_err:
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return (result, err)
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else:
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return result
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def sigma_short(self, double eta, cdouble wavenumber, direct_basis, wavevector, particle_shift, do_err=False):
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# FIXME now only 2d XY lattice in 3D is implemented here, we don't even do proper dimensionality checks.
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cdef cart3_t beta, pshift
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beta.x = wavevector[0]
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beta.y = wavevector[1]
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beta.z = 0
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pshift.x = particle_shift[0]
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pshift.y = particle_shift[1]
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pshift.z = 0
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cdef qpms_l_t n = self.c[0].nelem_sc
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cdef np.ndarray[complex, ndim=1] result = np.empty((n,), dtype=complex)
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cdef cdouble[::1] result_v = result
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cdef np.ndarray[double, ndim=1] err
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cdef double[::1] err_v
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if do_err:
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err = np.empty((n,), dtype=np.double)
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err_v = err
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cdef bint include_origin = not (particle_shift[0] == 0 and particle_shift[1] == 0)
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cdef PGen rgen = get_PGen_direct(direct_basis, include_origin)
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cdef int retval = ewald3_sigma_short(&result_v[0], &err_v[0] if do_err else NULL,
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self.c, eta, wavenumber, LAT_2D_IN_3D_XYONLY, &rgen, False, beta, pshift)
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if rgen.stateData: PGen_destroy(&rgen)
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if retval: raise RuntimeError("ewald3_sigma_short returned %d" % retval)
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if do_err:
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return (result, err)
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else:
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return result
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def sigma_long(self, double eta, cdouble wavenumber, direct_basis, wavevector, particle_shift, do_err=False):
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# FIXME now only 2d XY lattice in 3D is implemented here, we don't even do proper dimensionality checks.
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cdef cart3_t beta, pshift
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beta.x = wavevector[0]
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beta.y = wavevector[1]
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beta.z = 0
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pshift.x = particle_shift[0]
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pshift.y = particle_shift[1]
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pshift.z = 0
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cdef qpms_l_t n = self.c[0].nelem_sc
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cdef np.ndarray[complex, ndim=1] result = np.empty((n,), dtype=complex)
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cdef cdouble[::1] result_v = result
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cdef np.ndarray[double, ndim=1] err
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cdef double[::1] err_v
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if do_err:
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err = np.empty((n,), dtype=np.double)
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err_v = err
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cdef PGen kgen = get_PGen_reciprocal2pi(direct_basis)
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cdef double unitcell_volume = get_unitcell_volume(direct_basis)
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cdef int retval = ewald3_sigma_long(&result_v[0], &err_v[0] if do_err else NULL,
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self.c, eta, wavenumber, unitcell_volume, LAT_2D_IN_3D_XYONLY, &kgen, False, beta, pshift)
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if kgen.stateData: PGen_destroy(&kgen)
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if retval: raise RuntimeError("ewald3_sigma_long returned %d" % retval)
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if do_err:
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return (result, err)
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else:
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return result
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@ -197,7 +197,7 @@ cdef extern from "lattices.h":
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pass
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struct PGen: # probably important
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PGenClassInfo* c
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void *statedata
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void *stateData
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void PGen_destroy(PGen *g)
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int l2d_reciprocalBasis2pi(cart2_t b1, cart2_t b2, cart2_t *rb1, cart2_t *rb2);
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@ -220,10 +220,27 @@ cdef extern from "lattices.h":
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PGen PGen_1D_new_minMaxR(double period, double offset, double minR, bint inc_minR,
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double maxR, bint inc_maxR, PGen_1D_incrementDirection incdir)
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int qpms_reduce_lattice_basis(double *b, size_t bsize, size_t ndim, double delta)
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ctypedef enum LatticeDimensionality:
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LAT1D
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LAT2D
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LAT3D
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SPACE1D
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SPACE2D
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SPACE3D
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LAT_1D_IN_3D
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LAT_2D_IN_3D
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LAT_3D_IN_3D
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LAT_ZONLY
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LAT_XYONLY
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LAT_1D_IN_3D_ZONLY
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LAT_2D_IN_3D_XYONLY
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cdef extern from "vectors.h":
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cart2_t cart2_substract(cart2_t a, cart2_t b)
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cart2_t cart2_scale(const double c, cart2_t b)
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double cart2norm(cart2_t a)
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const cart2_t CART2_ZERO
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cdef extern from "quaternions.h":
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@ -544,9 +561,25 @@ cdef extern from "ewald.h":
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struct qpms_csf_result:
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cdouble val
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double err
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struct qpms_ewald3_constants_t:
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qpms_l_t lMax
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qpms_y_t nelem_sc
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qpms_ewald3_constants_t *qpms_ewald3_constants_init(qpms_l_t lMax, int csphase)
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void qpms_ewald3_constants_free(qpms_ewald3_constants_t *c)
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cdouble lilgamma(double t)
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cdouble clilgamma(cdouble z)
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int cx_gamma_inc_series_e(double a, cdouble x, qpms_csf_result *result)
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int cx_gamma_inc_CF_e(double a, cdouble x, qpms_csf_result *result)
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int complex_gamma_inc_e(double a, cdouble x, qpms_csf_result *result)
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int ewald3_sigma0(cdouble *target, double *err, const qpms_ewald3_constants_t *c, double eta, cdouble wavenumber)
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int ewald3_sigma_long(cdouble *target_sigmalr_y, double *target_sigmalr_y_err, const qpms_ewald3_constants_t *c,
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double eta, cdouble wavenumber, double unitcell_volume, LatticeDimensionality latdim, PGen *pgen_K,
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bint pgen_generates_shifted_points, cart3_t k, cart3_t particle_shift)
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int ewald3_sigma_short(cdouble *target_sigmasr_y, double *target_sigmasr_y_err, const qpms_ewald3_constants_t *c,
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double eta, cdouble wavenumber, LatticeDimensionality latdim, PGen *pgen_R,
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bint pgen_generates_shifted_points, cart3_t k, cart3_t particle_shift)
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