mirror of
https://github.com/triqs/dft_tools
synced 2024-12-23 04:43:42 +01:00
11d394fd5b
* moved the plovasp C++ code to c++/triqs_dft_tools/converters/vasp * added global header triqs_dft_tools/triqs_dft_tools.hpp * python dir based on single cmakelist file * registered C++ tests for plovasp * corrected imports for py3 tests for plovasp * corrected block order in sigma_from_file and srvo3_Gloc * exchanged ref files for sigma_from_file, srvo3_Gloc, SrVO3.ref.h5 * moved vasp converter bash scripts from dir shells to bin dir
92 lines
1.8 KiB
C++
92 lines
1.8 KiB
C++
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#include <cstdio>
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#include <cstring>
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#include <cmath>
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#define ASSERT(cond, message) if(!(cond)) { \
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printf("*** Fail: %s\n", message); return 1;}
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//
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// Functions defined in 'atm_c' library
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//
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extern int dos_corner_weights(double en, double *eigs, int *inds,
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double *ci);
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extern int dos_tet_weights(double en, double *eigs, int *inds,
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double *ct);
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extern int dos_reorder(double en, double *e, int *inds);
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int check_reorder_flag(int flag, int flag_should);
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int check_reorder_inds(int *inds, int *inds_should);
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int check_weights_result(double *res, double *r_should);
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//
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// Test templates
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//
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int check_reorder_flag(int flag, int flag_should)
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{
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char mess[128];
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sprintf(mess, "Reorder flag should be %d and not %d", flag_should, flag);
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ASSERT(flag == flag_should, mess);
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return 0;
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}
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int check_reorder_inds(int *inds, int *inds_should)
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{
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char mess[128], tmp[128], numb[128];
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int i, flag;
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strcpy(mess, "Inds should be ");
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numb[0] = '\0';
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flag = 1;
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for(i = 0; i < 4; i++)
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{
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if(inds_should[i] != inds[i]) flag = 0;
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sprintf(tmp, " %d", inds_should[i]);
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strcat(numb, tmp);
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}
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strcat(mess, numb);
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strcat(mess, " and not");
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numb[0] = '\0';
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for(i = 0; i < 4; i++)
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{
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sprintf(tmp, " %d", inds[i]);
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strcat(numb, tmp);
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}
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strcat(mess, numb);
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ASSERT(flag, mess);
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return 0;
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}
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int check_weights_result(double *res, double *r_should)
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{
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const double tol = 1e-14;
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int i, flag;
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char mess[128], tmp[128];
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flag = 1;
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for(i = 0; i < 4; i++)
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{
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if(fabs(r_should[i] - res[i]) > tol)
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{
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flag = 0;
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break;
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}
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}
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strcpy(mess, "Success");
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if(!flag)
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{
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sprintf(mess, "res[%d] should be %20.15lf", i, r_should[i]);
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sprintf(tmp, " and not %20.15lf", res[i]);
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strcat(mess, tmp);
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}
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ASSERT(flag, mess);
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return 0;
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}
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