mirror of https://github.com/triqs/dft_tools
[plotvasp] Fix #74 compilation error on clang
- fabs for complex ? It is not defined. - replaced by std::abs. - How could the code compile before ?
This commit is contained in:
Olivier Parcollet
parent
c49c82453a
commit
d25bd40560
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@ -117,12 +117,12 @@ array<double, 2> dos_tetra_weights_3d(array<double, 1> eigk, double en, array<lo
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ci_sum += ci[i];
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flag = dos_tet_weights(en, eigs, inds, &ct);
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if(fabs(ct - ci_sum) > tol)
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if(std::abs(ct - ci_sum) > tol)
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{
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std::cout << " *** Error in weights: it = " << it <<" flag = " << flag << ", en = " << en;
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for(i = 0; i < 4; i++)
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std::cout << ", e[" << i << "] = " << eigs[i];
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std::cout << ", c_diff = " << fabs(ct - ci_sum) << std::endl;
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std::cout << ", c_diff = " << std::abs(ct - ci_sum) << std::endl;
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TRIQS_RUNTIME_ERROR << " Failed consistency check";
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}
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@ -172,12 +172,12 @@ array<double, 2> dos_tetra_weights_3d(array<double, 1> eigk, double en, array<lo
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// ci_sum += ci[i];
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//
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// flag = dos_tet_weights(en, eigs, inds, &ct);
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// if(fabs(ct - ci_sum) > tol)
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// if(std::abs(ct - ci_sum) > tol)
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// {
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// std::cout << " *** Error in weights: it = " << it <<" flag = " << flag << ", en = " << en;
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// for(i = 0; i < 4; i++)
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// std::cout << ", e[" << i << "] = " << eigs[i];
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// std::cout << ", c_diff = " << fabs(ct - ci_sum) << std::endl;
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// std::cout << ", c_diff = " << std::abs(ct - ci_sum) << std::endl;
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// return;
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// }
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//#endif
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@ -252,12 +252,12 @@ int dos_tet_weights(double en, double *eigs, int *inds,
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{
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// E1 <= E <= E2
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case 1:
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if(fabs(e2 - e1) > tol && fabs(e3 - e1) > tol && fabs(e4 - e1) > tol)
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if(std::abs(e2 - e1) > tol && std::abs(e3 - e1) > tol && std::abs(e4 - e1) > tol)
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*ct = 3.0 * (en - e1) * (en - e1) / ((e2 - e1) * (e3 - e1) * (e4 - e1));
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else
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{
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s = fmin(fabs(e1 - e2), fabs(e3 - e1));
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s = fmin(fabs(s), fabs(e4 - e1));
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s = fmin(std::abs(e1 - e2), std::abs(e3 - e1));
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s = fmin(std::abs(s), std::abs(e4 - e1));
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s /= 100.0;
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s = fmax(std::abs(s), 1.0e-20) * I;
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@ -268,15 +268,15 @@ int dos_tet_weights(double en, double *eigs, int *inds,
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// E2 <= E <= E3
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case 2:
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if(fabs(e4 - e2) > tol && fabs(e3 - e2) > tol && fabs(e4 - e1) > tol && fabs(e3 - e1) > tol)
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if(std::abs(e4 - e2) > tol && std::abs(e3 - e2) > tol && std::abs(e4 - e1) > tol && std::abs(e3 - e1) > tol)
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*ct = 3.0 * (
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(e3 - en) * (en - e2) / ((e4 - e2) * (e3 - e2) * (e3 - e1)) +
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(e4 - en) * (en - e1) / ((e4 - e1) * (e4 - e2) * (e3 - e1)));
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else
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{
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s = fmin(fabs(e3 - e2), fabs(e3 - e1));
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s = fmin(fabs(s), fabs(e4 - e1));
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s = fmin(fabs(s), fabs(e4 - e2));
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s = fmin(std::abs(e3 - e2), std::abs(e3 - e1));
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s = fmin(std::abs(s), std::abs(e4 - e1));
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s = fmin(std::abs(s), std::abs(e4 - e2));
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s /= 100.0;
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s = fmax(std::abs(s), 1.0e-20) * I;
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@ -288,12 +288,12 @@ int dos_tet_weights(double en, double *eigs, int *inds,
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// E3 <= E <= E4
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case 3:
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if(fabs(e4 - e2) > tol && fabs(e4 - e3) > tol && fabs(e4 - e1) > tol)
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if(std::abs(e4 - e2) > tol && std::abs(e4 - e3) > tol && std::abs(e4 - e1) > tol)
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*ct = 3.0 * (e4 - en) * (e4 - en) / ((e4 - e1) * (e4 - e2) * (e4 - e3));
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else
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{
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s = fmin(fabs(e4 - e2), fabs(e4 - e1));
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s = fmin(fabs(s), fabs(e4 - e3));
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s = fmin(std::abs(e4 - e2), std::abs(e4 - e1));
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s = fmin(std::abs(s), std::abs(e4 - e3));
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s /= 100.0;
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s = fmax(std::abs(s), 1.0e-20) * I;
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@ -332,7 +332,7 @@ int dos_reorder(double en, double *e, int *inds)
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for(i = 0; i < 4; i++)
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e[i] = e_tmp[inds[i]];
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if((e[0] <= en && en <= e[3]) && fabs(e[3] - e[0]) < tol) return 6;
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if((e[0] <= en && en <= e[3]) && std::abs(e[3] - e[0]) < tol) return 6;
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if(e[0] <= en && en <= e[1]) return 1;
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if(e[1] <= en && en <= e[2]) return 2;
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if(e[2] <= en && en <= e[3]) return 3;
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@ -432,12 +432,12 @@ static double F(double en, double e1, double e2, double e3, double e4)
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{
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std::complex<double> s;
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if(fabs(e1 - e3) > tol && fabs(e4 - e2) > tol)
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if(std::abs(e1 - e3) > tol && std::abs(e4 - e2) > tol)
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return (e1 - en) * (en - e2) / ((e1 - e3) * (e4 - e2));
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else
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{
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// Regularization to avoid division by zero
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s = fmin(fabs(e3 - e1), fabs(e4 - e2));
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s = fmin(std::abs(e3 - e1), std::abs(e4 - e2));
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s /= 100.0;
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s = fmax(std::abs(s), 1.0e-20) * I;
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@ -449,12 +449,12 @@ static double K2(double en, double e1, double e2, double e3)
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{
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std::complex<double> s;
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if(fabs(e1 - e3) > tol && fabs(e1 - e2) > tol)
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if(std::abs(e1 - e3) > tol && std::abs(e1 - e2) > tol)
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return (en - e1) / ((e2 - e1) * (e3 - e1));
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else
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{
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// Regularization to avoid division by zero
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s = fmin(fabs(e3 - e1), fabs(e1 - e2));
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s = fmin(std::abs(e3 - e1), std::abs(e1 - e2));
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s /= 100.0;
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s = fmax(std::abs(s), 1.0e-20) * I;
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@ -466,12 +466,12 @@ static double K1(double en, double e1, double e2)
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{
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std::complex<double> s;
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if(fabs(e1 - e2) > tol)
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if(std::abs(e1 - e2) > tol)
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return (e1 - en) / ((e2 - e1) * (e2 - e1));
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else
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{
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// Regularization to avoid division by zero
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s = fabs(e1 - e2);
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s = std::abs(e1 - e2);
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s /= 100.0;
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s = fmax(std::abs(s), 1.0e-20) * I;
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