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Fix disastrous eta in hexlattice_ewald 

Former-commit-id: bfe6f55c6abc193c8c1e9280524d25004fb75217
This commit is contained in:
Marek Nečada 2018-09-22 22:47:14 +03:00
parent a54bd6603d
commit ea2ec950c9
2 changed files with 10 additions and 2 deletions
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6
qpms/apps/hexlattice_ewald.c
View File

@ -11,7 +11,7 @@
#define MAXOMEGACOUNT 1000 #define MAXOMEGACOUNT 1000
#define MAXKCOUNT 100 // serves as klist default buffer size if KSTDIN is defined #define MAXKCOUNT 20 // serves as klist default buffer size if KSTDIN is defined
#define KMINCOEFF 0.998 // not used if KSTDIN defined #define KMINCOEFF 0.998 // not used if KSTDIN defined
#define KMAXCOEFF 1.002 // not used if KSTDIN defined #define KMAXCOEFF 1.002 // not used if KSTDIN defined
#define KLAYERS 20 #define KLAYERS 20
@ -137,7 +137,7 @@ int main (int argc, char **argv) {
const double EeV = omega * hbar / eV; const double EeV = omega * hbar / eV;
const double k0_vac = omega / c0; const double k0_vac = omega / c0;
const double k0_eff = k0_vac * refindex; const double k0_eff = k0_vac * refindex;
const double eta = 4*rec_a; // FIXME quite arbitrary const double eta = 5.224/a; // FIXME quite arbitrary, but this one should work
// indices : destpart (A/B-particle), srcpart (A/B-particle), coeff type (A/B- type), desty, srcy // indices : destpart (A/B-particle), srcpart (A/B-particle), coeff type (A/B- type), desty, srcy
complex double W[2][2][2][c->nelem][c->nelem]; complex double W[2][2][2][c->nelem][c->nelem];
@ -208,6 +208,8 @@ int main (int argc, char **argv) {
free(klist); free(klist);
#endif #endif
qpms_trans_calculator_free(c);
triangular_lattice_gen_free(Klg); triangular_lattice_gen_free(Klg);
triangular_lattice_gen_free(Rlg); triangular_lattice_gen_free(Rlg);
} }

6
tests/ewaldshift2.c
View File

@ -67,6 +67,12 @@ ewaldtest_triang_params paramslist[] = {
{ 2, {1.1, 1}, {0.5,0.}, 2.3, 0.97, 3.5, 20, 160, 1., TRIANGULAR_VERTICAL}, { 2, {1.1, 1}, {0.5,0.}, 2.3, 0.97, 3.5, 20, 160, 1., TRIANGULAR_VERTICAL},
*/ */
//
{ 3, {0,4198609.6394310603}, {0,0}, 11255786.828366444, 9.9766126515967311e-07, 29088820.866572164, 20*9.9766126515967311e-07, 20*7272205.21664304, 1., TRIANGULAR_VERTICAL},
{ 3, {0,4198609.6394310603}, {0,0}, 11255786.828366444, 9.9766126515967311e-07, 0.18*29088820.866572164, 20*9.9766126515967311e-07, 20*7272205.21664304, 1., TRIANGULAR_VERTICAL},
{ 3, {0,4198609.6394310603}, {0,0}, 11255786.828366444, 9.9766126515967311e-07, 0.13*29088820.866572164, 20*9.9766126515967311e-07, 20*7272205.21664304, 1., TRIANGULAR_VERTICAL},
{ 3, {0,4198609.6394310603}, {0,0}, 11255786.828366444, 9.9766126515967311e-07, 0.07*29088820.866572164, 20*9.9766126515967311e-07, 20*7272205.21664304, 1., TRIANGULAR_VERTICAL},
{ 3, {0,4198609.6394310603}, {0,0}, 11255786.828366444, 9.9766126515967311e-07, 0.03*29088820.866572164, 20*9.9766126515967311e-07, 20*7272205.21664304, 1., TRIANGULAR_VERTICAL},
// { 3, {0,KLEN}, {0,0}, 2.62 * 4 * M_PI/3/AA, AA, 0.5 / AA, 20*AA, 160/AA, 1., TRIANGULAR_VERTICAL}, // { 3, {0,KLEN}, {0,0}, 2.62 * 4 * M_PI/3/AA, AA, 0.5 / AA, 20*AA, 160/AA, 1., TRIANGULAR_VERTICAL},
{ 3, {0,KLEN}, {0,0}, 2.62 * 4 * M_PI/3/AA, AA, 2.5 / AA, 20*AA, 160/AA, 1., TRIANGULAR_VERTICAL}, { 3, {0,KLEN}, {0,0}, 2.62 * 4 * M_PI/3/AA, AA, 2.5 / AA, 20*AA, 160/AA, 1., TRIANGULAR_VERTICAL},