157 lines
16 KiB
C++
157 lines
16 KiB
C++
// clang-format off
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/*Copyright (c) 2016 PM Larsen
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Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions:
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The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software.
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THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
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*/
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#include "ptm_constants.h"
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const int ptm_num_nbrs[9] = {0, PTM_NUM_NBRS_FCC, PTM_NUM_NBRS_HCP, PTM_NUM_NBRS_BCC, PTM_NUM_NBRS_ICO, PTM_NUM_NBRS_SC, PTM_NUM_NBRS_DCUB, PTM_NUM_NBRS_DHEX, PTM_NUM_NBRS_GRAPHENE};
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//------------------------------------
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// template structures
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//------------------------------------
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#define MYSQRT2 1.41421356237309504880
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#define MYSQRT3 1.73205080756887729352
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#define MYSQRT5 2.23606797749978969640
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#define MYSQRT6 2.44948974278317809819
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// sqrt((5.0-sqrt(5.0))/10.0):
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#define MY5MINUSSQRT5BY10 0.52573111211913360602
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// sqrt((5.0+sqrt(5.0))/10.0):
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#define MY5PLUSSQRT5BY10 0.85065080835203993218
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//these point sets have barycentre {0, 0, 0} and are scaled such that the mean neighbour distance is 1
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const double ptm_template_fcc[PTM_NUM_POINTS_FCC][3] = {
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{ 0, 0, 0 },
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{ MYSQRT2/2, MYSQRT2/2, 0 },
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{ 0, MYSQRT2/2, MYSQRT2/2 },
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{ MYSQRT2/2, 0, MYSQRT2/2 },
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{ -MYSQRT2/2, -MYSQRT2/2, 0 },
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{ 0, -MYSQRT2/2, -MYSQRT2/2 },
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{ -MYSQRT2/2, 0, -MYSQRT2/2 },
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{ -MYSQRT2/2, MYSQRT2/2, 0 },
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{ 0, -MYSQRT2/2, MYSQRT2/2 },
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{ -MYSQRT2/2, 0, MYSQRT2/2 },
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{ MYSQRT2/2, -MYSQRT2/2, 0 },
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{ 0, MYSQRT2/2, -MYSQRT2/2 },
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{ MYSQRT2/2, 0, -MYSQRT2/2 },
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};
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const double ptm_template_hcp[PTM_NUM_POINTS_HCP][3] = {
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{ 0, 0, 0 },
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{ 0.5, -MYSQRT3/2, 0 },
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{ -1, 0, 0 },
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{ -0.5, MYSQRT3/6, -MYSQRT6/3 },
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{ 0.5, MYSQRT3/6, -MYSQRT6/3 },
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{ 0, -MYSQRT3/3, -MYSQRT6/3 },
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{ -0.5, MYSQRT3/2, 0 },
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{ 0.5, MYSQRT3/2, 0 },
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{ 1, 0, 0 },
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{ -0.5, -MYSQRT3/2, 0 },
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{ 0, -MYSQRT3/3, MYSQRT6/3 },
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{ 0.5, MYSQRT3/6, MYSQRT6/3 },
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{ -0.5, MYSQRT3/6, MYSQRT6/3 },
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};
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const double ptm_template_bcc[PTM_NUM_POINTS_BCC][3] = {
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{ 0, 0, 0 },
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{ 7*MYSQRT3/3-7./2, 7*MYSQRT3/3-7./2, 7*MYSQRT3/3-7./2 },
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{ 7./2-7*MYSQRT3/3, 7*MYSQRT3/3-7./2, 7*MYSQRT3/3-7./2 },
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{ 7*MYSQRT3/3-7./2, 7*MYSQRT3/3-7./2, 7./2-7*MYSQRT3/3 },
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{ 7./2-7*MYSQRT3/3, 7./2-7*MYSQRT3/3, 7*MYSQRT3/3-7./2 },
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{ 7*MYSQRT3/3-7./2, 7./2-7*MYSQRT3/3, 7*MYSQRT3/3-7./2 },
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{ 7./2-7*MYSQRT3/3, 7*MYSQRT3/3-7./2, 7./2-7*MYSQRT3/3 },
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{ 7./2-7*MYSQRT3/3, 7./2-7*MYSQRT3/3, 7./2-7*MYSQRT3/3 },
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{ 7*MYSQRT3/3-7./2, 7./2-7*MYSQRT3/3, 7./2-7*MYSQRT3/3 },
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{ 14*MYSQRT3/3-7, 0, 0 },
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{ 7-14*MYSQRT3/3, 0, 0 },
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{ 0, 14*MYSQRT3/3-7, 0 },
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{ 0, 7-14*MYSQRT3/3, 0 },
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{ 0, 0, 14*MYSQRT3/3-7 },
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{ 0, 0, 7-14*MYSQRT3/3 },
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};
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const double ptm_template_ico[PTM_NUM_POINTS_ICO][3] = {
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{ 0, 0, 0 },
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{ 0, 0, 1 },
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{ 0, 0, -1 },
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{ -MY5MINUSSQRT5BY10, (5+MYSQRT5)/10, -MYSQRT5/5 },
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{ MY5MINUSSQRT5BY10, -(5+MYSQRT5)/10, MYSQRT5/5 },
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{ 0, -2*MYSQRT5/5, -MYSQRT5/5 },
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{ 0, 2*MYSQRT5/5, MYSQRT5/5 },
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{ MY5PLUSSQRT5BY10, -(5-MYSQRT5)/10, -MYSQRT5/5 },
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{ -MY5PLUSSQRT5BY10, (5-MYSQRT5)/10, MYSQRT5/5 },
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{ -MY5PLUSSQRT5BY10, -(5-MYSQRT5)/10, -MYSQRT5/5 },
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{ MY5PLUSSQRT5BY10, (5-MYSQRT5)/10, MYSQRT5/5 },
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{ MY5MINUSSQRT5BY10, (5+MYSQRT5)/10, -MYSQRT5/5 },
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{ -MY5MINUSSQRT5BY10, -(5+MYSQRT5)/10, MYSQRT5/5 },
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};
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const double ptm_template_sc[PTM_NUM_POINTS_SC][3] = {
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{ 0, 0, 0 },
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{ 0, 0, -1 },
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{ 0, 0, 1 },
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{ 0, -1, 0 },
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{ 0, 1, 0 },
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{ -1, 0, 0 },
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{ 1, 0, 0 },
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};
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const double ptm_template_dcub[PTM_NUM_POINTS_DCUB][3] = {
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{ 0, 0, 0 },
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{ 4/(MYSQRT3+6*MYSQRT2), 4/(MYSQRT3+6*MYSQRT2), 4/(MYSQRT3+6*MYSQRT2) },
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{ 4/(MYSQRT3+6*MYSQRT2), -4/(MYSQRT3+6*MYSQRT2), -4/(MYSQRT3+6*MYSQRT2) },
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{ -4/(MYSQRT3+6*MYSQRT2), -4/(MYSQRT3+6*MYSQRT2), 4/(MYSQRT3+6*MYSQRT2) },
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{ -4/(MYSQRT3+6*MYSQRT2), 4/(MYSQRT3+6*MYSQRT2), -4/(MYSQRT3+6*MYSQRT2) },
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{ 8/(MYSQRT3+6*MYSQRT2), 8/(MYSQRT3+6*MYSQRT2), 0 },
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{ 0, 8/(MYSQRT3+6*MYSQRT2), 8/(MYSQRT3+6*MYSQRT2) },
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{ 8/(MYSQRT3+6*MYSQRT2), 0, 8/(MYSQRT3+6*MYSQRT2) },
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{ 0, -8/(MYSQRT3+6*MYSQRT2), -8/(MYSQRT3+6*MYSQRT2) },
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{ 8/(MYSQRT3+6*MYSQRT2), -8/(MYSQRT3+6*MYSQRT2), 0 },
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{ 8/(MYSQRT3+6*MYSQRT2), 0, -8/(MYSQRT3+6*MYSQRT2) },
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{ -8/(MYSQRT3+6*MYSQRT2), -8/(MYSQRT3+6*MYSQRT2), 0 },
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{ 0, -8/(MYSQRT3+6*MYSQRT2), 8/(MYSQRT3+6*MYSQRT2) },
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{ -8/(MYSQRT3+6*MYSQRT2), 0, 8/(MYSQRT3+6*MYSQRT2) },
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{ -8/(MYSQRT3+6*MYSQRT2), 0, -8/(MYSQRT3+6*MYSQRT2) },
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{ -8/(MYSQRT3+6*MYSQRT2), 8/(MYSQRT3+6*MYSQRT2), 0 },
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{ 0, 8/(MYSQRT3+6*MYSQRT2), -8/(MYSQRT3+6*MYSQRT2) },
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};
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const double ptm_template_dhex[PTM_NUM_POINTS_DHEX][3] = {
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{ 0, 0, 0 },
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{ -4*MYSQRT2/(MYSQRT3+6*MYSQRT2), 4*MYSQRT6/(3*(MYSQRT3+6*MYSQRT2)), -4*MYSQRT3/(3*MYSQRT3+18*MYSQRT2) },
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{ 0, -8*MYSQRT6/(3*MYSQRT3+18*MYSQRT2), -4*MYSQRT3/(3*MYSQRT3+18*MYSQRT2) },
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{ 4*MYSQRT2/(MYSQRT3+6*MYSQRT2), 4*MYSQRT6/(3*(MYSQRT3+6*MYSQRT2)), -4*MYSQRT3/(3*MYSQRT3+18*MYSQRT2) },
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{ 0, 0, 4*MYSQRT3/(MYSQRT3+6*MYSQRT2) },
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{ -8*MYSQRT2/(MYSQRT3+6*MYSQRT2), 0, 0 },
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{ -4*MYSQRT2/(MYSQRT3+6*MYSQRT2), 4*MYSQRT6/(3*(MYSQRT3+6*MYSQRT2)), -16*MYSQRT3/(3*(MYSQRT3+6*MYSQRT2)) },
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{ -4*MYSQRT2/(MYSQRT3+6*MYSQRT2), 4*MYSQRT6/(MYSQRT3+6*MYSQRT2), 0 },
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{ 4*MYSQRT2/(MYSQRT3+6*MYSQRT2), -4*MYSQRT6/(MYSQRT3+6*MYSQRT2), 0 },
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{ 0, -8*MYSQRT6/(3*MYSQRT3+18*MYSQRT2), -16*MYSQRT3/(3*(MYSQRT3+6*MYSQRT2)) },
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{ -4*MYSQRT2/(MYSQRT3+6*MYSQRT2), -4*MYSQRT6/(MYSQRT3+6*MYSQRT2), 0 },
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{ 4*MYSQRT2/(MYSQRT3+6*MYSQRT2), 4*MYSQRT6/(3*(MYSQRT3+6*MYSQRT2)), -16*MYSQRT3/(3*(MYSQRT3+6*MYSQRT2)) },
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{ 4*MYSQRT2/(MYSQRT3+6*MYSQRT2), 4*MYSQRT6/(MYSQRT3+6*MYSQRT2), 0 },
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{ 8*MYSQRT2/(MYSQRT3+6*MYSQRT2), 0, 0 },
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{ 0, -8*MYSQRT6/(3*MYSQRT3+18*MYSQRT2), 16*MYSQRT3/(3*(MYSQRT3+6*MYSQRT2)) },
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{ 4*MYSQRT2/(MYSQRT3+6*MYSQRT2), 4*MYSQRT6/(3*(MYSQRT3+6*MYSQRT2)), 16*MYSQRT3/(3*(MYSQRT3+6*MYSQRT2)) },
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{ -4*MYSQRT2/(MYSQRT3+6*MYSQRT2), 4*MYSQRT6/(3*(MYSQRT3+6*MYSQRT2)), 16*MYSQRT3/(3*(MYSQRT3+6*MYSQRT2)) },
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};
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const double ptm_template_graphene[PTM_NUM_POINTS_GRAPHENE][3] = {
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{ 0, 0, 0 },
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{ 0, -3./11+6*MYSQRT3/11, 0 },
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{ -3*MYSQRT3/22+9./11, -3*MYSQRT3/11+3./22, 0 },
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{ -9./11+3*MYSQRT3/22, -3*MYSQRT3/11+3./22, 0 },
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{ -9./11+3*MYSQRT3/22, -9./22+9*MYSQRT3/11, 0 },
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{ -3*MYSQRT3/22+9./11, -9./22+9*MYSQRT3/11, 0 },
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{ -3*MYSQRT3/11+18./11, 0, 0 },
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{ -3*MYSQRT3/22+9./11, -9*MYSQRT3/11+9./22, 0 },
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{ -9./11+3*MYSQRT3/22, -9*MYSQRT3/11+9./22, 0 },
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{ -18./11+3*MYSQRT3/11, 0, 0 },
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};
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