Shifted lattices now consistent, TODO check overall shift sign and fix LR declarations
Former-commit-id: ff8a3a0b93447566a605bc7fe6ddbfe34dec3cd2
This commit is contained in:
Marek Nečada
parent
182dfa84ca
commit
169c091806
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@ -156,7 +156,7 @@ int ewald32_sigma_long_shiftedpoints (
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const qpms_ewald32_constants_t *c,
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const double eta, const double k, const double unitcell_area,
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const size_t npoints, const point2d *Kpoints_plus_beta,
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//const point2d beta, // not needed
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const point2d beta, // not needed
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const point2d particle_shift // target - src
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)
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{
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@ -181,10 +181,11 @@ int ewald32_sigma_long_shiftedpoints (
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// CHOOSE POINT BEGIN
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for (size_t i = 0; i < npoints; ++i) { // BEGIN POINT LOOP
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point2d beta_pq = Kpoints_plus_beta[i];
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point2d K_pq = {beta_pq.x - beta.x, beta_pq.y - beta.y};
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double rbeta_pq = cart2norm(beta_pq);
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// CHOOSE POINT END
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complex double phasefac = cexp(I*cart2_dot(beta_pq,particle_shift)); // POINT-DEPENDENT (PFC) // !!!CHECKSIGN!!!
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complex double phasefac = cexp(I*cart2_dot(K_pq,particle_shift)); // POINT-DEPENDENT (PFC) // !!!CHECKSIGN!!!
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double arg_pq = atan2(beta_pq.y, beta_pq.x); // POINT-DEPENDENT
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// R-DEPENDENT BEGIN
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@ -103,7 +103,7 @@ int ewald32_sigma_long_shiftedpoints (
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const qpms_ewald32_constants_t *c,
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double eta, double k, double unitcell_area,
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size_t npoints, const point2d *Kpoints_plus_beta,
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//point2d beta,
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point2d beta,
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point2d particle_shift
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);
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int ewald32_sigma_long_points_and_shift (//NI
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@ -79,6 +79,11 @@ ewaldtest_triang_params paramslist[] = {
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{ 2, {1.1, 1}, 2.3, 0.97, 1.5, 20, 160, 1., TRIANGULAR_VERTICAL},
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{ 2, {1.1, 1}, 2.3, 0.97, 2.5, 20, 160, 1., TRIANGULAR_VERTICAL},
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{ 2, {1.1, 1}, 2.3, 0.97, 3.5, 20, 160, 1., TRIANGULAR_VERTICAL},
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{ 2, {0, 3.1}, 2.3, 0.97, 0.5, 20, 160, 1., TRIANGULAR_VERTICAL},
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{ 2, {0, 3.1}, 2.3, 0.97, 1.5, 20, 160, 1., TRIANGULAR_VERTICAL},
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{ 2, {0, 3.1}, 2.3, 0.97, 2.5, 20, 160, 1., TRIANGULAR_VERTICAL},
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{ 2, {0, 3.1}, 2.3, 0.97, 3.5, 20, 160, 1., TRIANGULAR_VERTICAL},
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// end:
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@ -194,7 +199,7 @@ ewaldtest_triang_results *ewaldtest_triang(const ewaldtest_triang_params p) {
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if (0!=ewald32_sigma_long_shiftedpoints(results->sigmas_long,
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results->err_sigmas_long, c, p.eta, p.k, A,
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nK, Kpoints_plus_beta->base,
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//p.beta,
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p.beta,
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particle_shift))
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abort();
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if (0!=ewald32_sigma_short_shiftedpoints(
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@ -38,16 +38,90 @@ typedef struct ewaldtest_triang_results {
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ewaldtest_triang_params paramslist[] = {
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// lMax, beta, k, a, eta, maxR, maxK, csphase, orientation
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// lMax, beta, shift, k, a, eta, maxR, maxK, csphase, orientation
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/*
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{ 2, {2.7, 1}, {0.5,0.1325}, 2.3, 0.97, 0.5, 20, 160, 1., TRIANGULAR_VERTICAL},
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{ 2, {2.7, 1}, {0.5,0.1325}, 2.3, 0.97, 1.5, 20, 160, 1., TRIANGULAR_VERTICAL},
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{ 2, {2.7, 1}, {0.5,0.1325}, 2.3, 0.97, 2.5, 20, 160, 1., TRIANGULAR_VERTICAL},
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{ 2, {2.7, 1}, {0.5,0.1325}, 2.3, 0.97, 3.5, 20, 160, 1., TRIANGULAR_VERTICAL},
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{ 2, {1.1, 1}, {0.5,0.1325}, 2.3, 0.97, 0.5, 20, 160, 1., TRIANGULAR_VERTICAL},
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{ 2, {1.1, 1}, {0.5,0.1325}, 2.3, 0.97, 1.5, 20, 160, 1., TRIANGULAR_VERTICAL},
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{ 2, {1.1, 1}, {0.5,0.1325}, 2.3, 0.97, 2.5, 20, 160, 1., TRIANGULAR_VERTICAL},
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{ 2, {1.1, 1}, {0.5,0.1325}, 2.3, 0.97, 3.5, 20, 160, 1., TRIANGULAR_VERTICAL},
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{ 2, {1.1, 1}, {0.5,0.}, 2.3, 0.97, 0.5, 20, 160, 1., TRIANGULAR_VERTICAL},
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{ 2, {1.1, 1}, {0.5,0.}, 2.3, 0.97, 1.5, 20, 160, 1., TRIANGULAR_VERTICAL},
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{ 2, {1.1, 1}, {0.5,0.}, 2.3, 0.97, 2.5, 20, 160, 1., TRIANGULAR_VERTICAL},
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{ 2, {1.1, 1}, {0.5,0.}, 2.3, 0.97, 3.5, 20, 160, 1., TRIANGULAR_VERTICAL},
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*/
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{ 2, {1.1, 1}, {0.5,0.1325}, 2.3, 0.97, 0.5, 20, 160, 1., TRIANGULAR_VERTICAL},
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{ 2, {1.1, 1}, {0.5,0.1325}, 2.3, 0.97, 1.5, 20, 160, 1., TRIANGULAR_VERTICAL},
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{ 2, {1.1, 1}, {0.5,0.1325}, 2.3, 0.97, 2.5, 20, 160, 1., TRIANGULAR_VERTICAL},
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{ 2, {1.1, 1}, {0.5,0.1325}, 2.3, 0.97, 3.5, 20, 160, 1., TRIANGULAR_VERTICAL},
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{ 2, {1.1, 2.1}, {0.5,0.1325}, 2.3, 0.97, 0.5, 20, 160, 1., TRIANGULAR_VERTICAL},
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{ 2, {1.1, 2.1}, {0.5,0.1325}, 2.3, 0.97, 1.5, 20, 160, 1., TRIANGULAR_VERTICAL},
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{ 2, {1.1, 2.1}, {0.5,0.1325}, 2.3, 0.97, 2.5, 20, 160, 1., TRIANGULAR_VERTICAL},
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{ 2, {1.1, 2.1}, {0.5,0.1325}, 2.3, 0.97, 3.5, 20, 160, 1., TRIANGULAR_VERTICAL},
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/*
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{ 2, {0, 3.1}, {0.5,0}, 2.3, 0.97, 0.5, 20, 160, 1., TRIANGULAR_VERTICAL},
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{ 2, {0, 3.1}, {0.5,0}, 2.3, 0.97, 1.5, 20, 160, 1., TRIANGULAR_VERTICAL},
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{ 2, {0, 3.1}, {0.5,0}, 2.3, 0.97, 2.5, 20, 160, 1., TRIANGULAR_VERTICAL},
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{ 2, {0, 3.1}, {0.5,0}, 2.3, 0.97, 3.5, 20, 160, 1., TRIANGULAR_VERTICAL},
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{ 2, {0, 1.1}, {0.5,0}, 2.3, 0.97, 0.5, 20, 160, 1., TRIANGULAR_VERTICAL},
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{ 2, {0, 1.1}, {0.5,0}, 2.3, 0.97, 1.5, 20, 160, 1., TRIANGULAR_VERTICAL},
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{ 2, {0, 1.1}, {0.5,0}, 2.3, 0.97, 2.5, 20, 160, 1., TRIANGULAR_VERTICAL},
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{ 2, {0, 1.1}, {0.5,0}, 2.3, 0.97, 3.5, 20, 160, 1., TRIANGULAR_VERTICAL},
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{ 2, {3.1,0}, {0,0.5}, 2.3, 0.97, 0.5, 20, 160, 1., TRIANGULAR_VERTICAL},
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{ 2, {3.1,0}, {0,0.5}, 2.3, 0.97, 1.5, 20, 160, 1., TRIANGULAR_VERTICAL},
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{ 2, {3.1,0}, {0,0.5}, 2.3, 0.97, 2.5, 20, 160, 1., TRIANGULAR_VERTICAL},
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{ 2, {3.1,0}, {0,0.5}, 2.3, 0.97, 3.5, 20, 160, 1., TRIANGULAR_VERTICAL},
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{ 2, {1.1,0}, {0,0.5}, 2.3, 0.97, 0.5, 20, 160, 1., TRIANGULAR_VERTICAL},
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{ 2, {1.1,0}, {0,0.5}, 2.3, 0.97, 1.5, 20, 160, 1., TRIANGULAR_VERTICAL},
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{ 2, {1.1,0}, {0,0.5}, 2.3, 0.97, 2.5, 20, 160, 1., TRIANGULAR_VERTICAL},
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{ 2, {1.1,0}, {0,0.5}, 2.3, 0.97, 3.5, 20, 160, 1., TRIANGULAR_VERTICAL},
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{ 2, {3.1,0}, {0,0.5}, 2.3, 0.97, 0.5, 20, 160, 1., TRIANGULAR_VERTICAL},
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{ 2, {3.1,0}, {0,0.5}, 2.3, 0.97, 1.5, 20, 160, 1., TRIANGULAR_VERTICAL},
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{ 2, {3.1,0}, {0,0.5}, 2.3, 0.97, 2.5, 20, 160, 1., TRIANGULAR_VERTICAL},
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{ 2, {3.1,0}, {0,0.5}, 2.3, 0.97, 3.5, 20, 160, 1., TRIANGULAR_VERTICAL},
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*/
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{ 2, {3.1*0.5,-3.1*0.8}, {0.8,0.5}, 2.3, 0.97, 0.5, 20, 160, 1., TRIANGULAR_VERTICAL},
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{ 2, {3.1*0.5,-3.1*0.8}, {0.8,0.5}, 2.3, 0.97, 1.5, 20, 160, 1., TRIANGULAR_VERTICAL},
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{ 2, {3.1*0.5,-3.1*0.8}, {0.8,0.5}, 2.3, 0.97, 2.5, 20, 160, 1., TRIANGULAR_VERTICAL},
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{ 2, {3.1*0.5,-3.1*0.8}, {0.8,0.5}, 2.3, 0.97, 3.5, 20, 160, 1., TRIANGULAR_VERTICAL},
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{ 2, {1.1*0.5,-1.1*0.8}, {0.8,0.5}, 2.3, 0.97, 0.5, 20, 160, 1., TRIANGULAR_VERTICAL},
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{ 2, {1.1*0.5,-1.1*0.8}, {0.8,0.5}, 2.3, 0.97, 1.5, 20, 160, 1., TRIANGULAR_VERTICAL},
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{ 2, {1.1*0.5,-1.1*0.8}, {0.8,0.5}, 2.3, 0.97, 2.5, 20, 160, 1., TRIANGULAR_VERTICAL},
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{ 2, {1.1*0.5,-1.1*0.8}, {0.8,0.5}, 2.3, 0.97, 3.5, 20, 160, 1., TRIANGULAR_VERTICAL},
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// Poloviční posun oproti přodchozímu
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{ 2, {3.1*0.5,-3.1*0.8}, {0.4,0.25}, 2.3, 0.97, 0.5, 20, 160, 1., TRIANGULAR_VERTICAL},
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{ 2, {3.1*0.5,-3.1*0.8}, {0.4,0.25}, 2.3, 0.97, 1.5, 20, 160, 1., TRIANGULAR_VERTICAL},
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{ 2, {3.1*0.5,-3.1*0.8}, {0.4,0.25}, 2.3, 0.97, 2.5, 20, 160, 1., TRIANGULAR_VERTICAL},
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{ 2, {3.1*0.5,-3.1*0.8}, {0.4,0.25}, 2.3, 0.97, 3.5, 20, 160, 1., TRIANGULAR_VERTICAL},
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{ 2, {1.1*0.5,-1.1*0.8}, {0.4,0.25}, 2.3, 0.97, 0.5, 20, 160, 1., TRIANGULAR_VERTICAL},
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{ 2, {1.1*0.5,-1.1*0.8}, {0.4,0.25}, 2.3, 0.97, 1.5, 20, 160, 1., TRIANGULAR_VERTICAL},
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{ 2, {1.1*0.5,-1.1*0.8}, {0.4,0.25}, 2.3, 0.97, 2.5, 20, 160, 1., TRIANGULAR_VERTICAL},
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{ 2, {1.1*0.5,-1.1*0.8}, {0.4,0.25}, 2.3, 0.97, 3.5, 20, 160, 1., TRIANGULAR_VERTICAL},
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/*
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{ 2, {0, 3.1}, {0,0.5}, 2.3, 0.97, 0.5, 20, 160, 1., TRIANGULAR_VERTICAL},
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{ 2, {0, 3.1}, {0,0.5}, 2.3, 0.97, 1.5, 20, 160, 1., TRIANGULAR_VERTICAL},
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{ 2, {0, 3.1}, {0,0.5}, 2.3, 0.97, 2.5, 20, 160, 1., TRIANGULAR_VERTICAL},
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{ 2, {0, 3.1}, {0,0.5}, 2.3, 0.97, 3.5, 20, 160, 1., TRIANGULAR_VERTICAL},
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*/
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// end:
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// { 0, {0, 0}, 0, 0, 0, 0, 0, 0, 0}
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@ -142,10 +216,11 @@ ewaldtest_triang_results *ewaldtest_triang(const ewaldtest_triang_params p) {
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nK = Klg->ps.r_offsets[Klg->ps.nrs];
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point2d particle_shift = p.particle_shift;
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point2d minus_ps = {-particle_shift.x, -particle_shift.y};
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point2d Rpoints_plus_shift[nR];
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for(size_t i = 0; i < nR; ++i){
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Rpoints_plus_shift[i].x = Rpoints[i].x + p.particle_shift.x;
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Rpoints_plus_shift[i].y = Rpoints[i].y + p.particle_shift.y;
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Rpoints_plus_shift[i].x = Rpoints[i].x - particle_shift.x;
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Rpoints_plus_shift[i].y = Rpoints[i].y - particle_shift.y;
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}
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qpms_y_t nelem_sc = qpms_lMax2nelem_sc(p.lMax);
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@ -170,8 +245,8 @@ ewaldtest_triang_results *ewaldtest_triang(const ewaldtest_triang_params p) {
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if (0!=ewald32_sigma_long_shiftedpoints(results->sigmas_long,
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results->err_sigmas_long, c, p.eta, p.k, A,
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nK, Kpoints_plus_beta->base,
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//p.beta,
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particle_shift))
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p.beta,
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particle_shift /*minus_ps*/ ))
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abort();
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if (0!=ewald32_sigma_short_shiftedpoints(
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results->sigmas_short, results->err_sigmas_short, c,
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