change the file

Author: A-006

.gitignore

@@ -24,8 +24,3 @@ abacus.json
 *.npy
 toolchain/install/
 toolchain/abacus_env.sh
-*.sh
-*.txt
-*.py
-/tests/pw_performance/*
-/tests/performance/*

source/module_base/test/math_chebyshev_test.cpp

@@ -650,7 +650,6 @@ TEST_F(MathChebyshevTest, checkconverge_float)
 
     delete[] v;
     delete p_fchetest;
-    #define __MPI
     #endif
 }
 #endif

source/module_basis/module_pw/pw_basis.cpp

@@ -15,9 +15,23 @@ PW_Basis::PW_Basis()
 
 PW_Basis::PW_Basis(std::string device_, std::string precision_) : device(std::move(device_)), precision(std::move(precision_)) {
     classname="PW_Basis";
+    if(this->precision == "single" || this->precision == "mixing")
+    {
+        this->precision = "mixing";
+    }
+    else
+    {
+        this->precision = "double";
+    }
+    #if (not defined(__ENABLE_FLOAT_FFTW) and (defined(__CUDA) || defined(__RCOM)))
+        if (this->precision == "gpu")
+        {
+            this->precision = "double";
+        }
+    #endif
     this->fft_bundle.setfft("cpu",this->precision);
     this->double_data_ = (this->precision == "double") || (this->precision == "mixing");
-    this->float_data_ = (this->precision == "single") || (this->precision == "mixing");
+    this->float_data_ = (this->precision == "single")  || (this->precision == "mixing");
 }
 
 PW_Basis:: ~PW_Basis()

source/module_esolver/esolver_fp.cpp

@@ -24,27 +24,15 @@ namespace ModuleESolver
 ESolver_FP::ESolver_FP()
 {
     std::string fft_device = PARAM.inp.device;
-    std::string fft_precsion;
-    
     // LCAO basis doesn't support GPU acceleration on FFT currently
     if(PARAM.inp.basis_type == "lcao")
     {
         fft_device = "cpu";
     }
-    if(PARAM.inp.precision == "single" || PARAM.inp.precision == "mixing")
-    {
-        fft_precsion = "mixing";
-    }else{
-        fft_precsion = "double";
-    }
-    #if (not defined(__ENABLE_FLOAT_FFTW) and (defined(__CUDA) || defined(__RCOM)))
-        if (fft_device == "gpu")
-            fft_precsion = "double";
-    #endif
-    pw_rho = new ModulePW::PW_Basis_Big(fft_device, fft_precsion);
+    pw_rho = new ModulePW::PW_Basis_Big(fft_device, PARAM.inp.precision);
     if (PARAM.globalv.double_grid)
     {
-        pw_rhod = new ModulePW::PW_Basis_Big(fft_device, fft_precsion);
+        pw_rhod = new ModulePW::PW_Basis_Big(fft_device, PARAM.inp.precision);
     }
     else
     {

tests/integrate/102_PW_CG_float/README

@@ -5,4 +5,3 @@ This test for:
 *smearing_method default
 *ks_solver cg
 *precison    float
-!!!!!!!WRONG!!!!!!!

tests/integrate/Autotest.sh

@@ -1,18 +1,18 @@
 #!/bin/bash
 
 # ABACUS executable path
-abacus=/home/ubuntu/github/virtual_machine/abacus-develop/build/abacus
+abacus=abacus
 # number of MPI processes
 np=4
-nt=1 # number of OpenMP threads, default is $OMP_NUM_THREADS
+nt=$OMP_NUM_THREADS # number of OpenMP threads, default is $OMP_NUM_THREADS
 # threshold with unit: eV
 threshold=0.0000001
 force_threshold=0.0001
 stress_threshold=0.001
 # check accuracy
 ca=8
 # specify the test cases file
-cases_file=CASES_GPU.txt
+cases_file=CASES_CPU.txt
 # regex of case name
 case='^[^#].*_.*$'
 # enable AddressSanitizer
@@ -26,10 +26,7 @@ threshold_file="threshold"
 # stress_threshold 0.001
 # fatal_threshold 1
 
-# cal=37241.38404200 OMP =12
-# cal=37241.38404200
-# cal=37241.38404200
-# 37241.23410500
+
 while getopts a:n:t:c:s:r:f:go: flag
 do
     case "${flag}" in

tests/integrate/test.sum

@@ -22,5 +22,4 @@ smearing_sigma			0.002
 #Parameters (5.Mixing)
 mixing_type		broyden
 mixing_beta		0.3
-ks_solver dav
-fft_mode  1
+ks_solver dav

tests/performance/P000_si16_pw/INPUT

@@ -22,4 +22,3 @@ smearing_sigma			0.002
 #Parameters (5.Mixing)
 mixing_type		broyden
 mixing_beta		0.3
-fft_mode        1

tests/performance/P001_si32_pw/INPUT

@@ -21,5 +21,4 @@ smearing_sigma			0.002
 
 #Parameters (5.Mixing)
 mixing_type		broyden
-mixing_beta		0.3
-fft_mode        1
+mixing_beta		0.3