radial_proj_test.cpp File Reference

#include "source_pw/module_pwdft/radial_proj.h"
#include <gtest/gtest.h>
#include <algorithm>
#include <numeric>
#include <fftw3.h>
#include <random>

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Macros
#define	DOUBLETHRESHOLD   1e-15

Functions
	TEST (RadialProjectionTest, BuildBackwardMapTest)
	TEST (RadialProjectionTest, BuildForwardMapTest)
	TEST (RadialProjectionTest, MaskfunctionGenerationTest)
	TEST (RadialProjectionTest, BuildSbtTabCorrectnessTest)
	TEST (RadialProjectionTest, BuildSbtTabStabilityTest)
int	main ()

Macro Definition Documentation

DOUBLETHRESHOLD

#define DOUBLETHRESHOLD   1e-15

Function Documentation

main()

int main

(

)

TEST() [1/5]

TEST	(	RadialProjectionTest	,
		BuildBackwardMapTest
	)

a backward map will index irow to (it, iproj, m). For the above example, it is actually the first atom type has two projectors, the first projector has l = 0, the second has l = 1. The former will have only one channel, the second will have 3. The second atom type has 4 projectors...

Therefore, it is expected there are 1+3+1+3+5+7+1+3+5 = 29 rows in total.

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TEST() [2/5]

TEST	(	RadialProjectionTest	,
		BuildForwardMapTest
	)

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TEST() [3/5]

TEST	(	RadialProjectionTest	,
		BuildSbtTabCorrectnessTest
	)

The following Python code is used to generate the reference data from scipy.integrate import simps import numpy as np

r = np.arange(0, 2.01, 0.01) mask = np.array(mask) omega = 1

Y00 is 1/sqrt(4*pi)

val = simps(mask*r**2, x=r) * np.sqrt(4*np.pi) print(val/np.sqrt(omega))

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TEST() [4/5]

TEST	(	RadialProjectionTest	,
		BuildSbtTabStabilityTest
	)

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TEST() [5/5]

TEST	(	RadialProjectionTest	,
		MaskfunctionGenerationTest
	)

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