Merge branch 'develop' of https://github.com/deepmodeling/abacus-develop into develop

Author: ouqi0711

Dockerfile.intel

@@ -1,6 +1,8 @@
-FROM debian:bullseye-slim
+FROM ubuntu:22.04
 
-RUN apt-get update && apt-get install -y bc cmake git gnupg gcc g++ python3 sudo wget vim unzip
+RUN apt-get update && apt-get install -y \
+    bc cmake git gnupg gcc g++ python3-numpy sudo wget vim unzip \
+    libcereal-dev libxc-dev libgtest-dev libgmock-dev
 
 # Following steps by https://software.intel.com/content/www/us/en/develop/documentation/installation-guide-for-intel-oneapi-toolkits-linux/top/installation/install-using-package-managers/apt.html .
 RUN cd /tmp && \
@@ -11,20 +13,22 @@ RUN cd /tmp && \
 
 # To save disk space, only install the required components, but not the whole intel-hpckit.
 RUN apt-get update --allow-unauthenticated \
-	&& apt-get install -y  \
+	&& apt-get install -y --no-install-recommends \
 		intel-oneapi-compiler-dpcpp-cpp-and-cpp-classic \
 		intel-oneapi-compiler-fortran \
 		intel-oneapi-mkl-devel \
 		intel-oneapi-mpi-devel
 
 # These environment variables are the most essential part generated by `source /opt/intel/oneapi/setvars.sh`.
 # It is recommended to do it again if this docker image is used for development.
-ENV I_MPI_ROOT=/opt/intel/oneapi/mpi/latest \
+ENV I_MPI_ROOT='/opt/intel/oneapi/mpi/latest' \
 	LIBRARY_PATH=/opt/intel/oneapi/tbb/latest/env/../lib/intel64/gcc4.8:/opt/intel/oneapi/mpi/latest//libfabric/lib:/opt/intel/oneapi/mpi/latest//lib/release:/opt/intel/oneapi/mpi/latest//lib:/opt/intel/oneapi/mkl/latest/lib/intel64:/opt/intel/oneapi/compiler/latest/linux/compiler/lib/intel64_lin:/opt/intel/oneapi/compiler/latest/linux/lib \
 	LD_LIBRARY_PATH=/opt/intel/oneapi/tbb/latest/env/../lib/intel64/gcc4.8:/opt/intel/oneapi/mpi/latest//libfabric/lib:/opt/intel/oneapi/mpi/latest//lib/release:/opt/intel/oneapi/mpi/latest//lib:/opt/intel/oneapi/mkl/latest/lib/intel64:/opt/intel/oneapi/debugger/10.1.2/gdb/intel64/lib:/opt/intel/oneapi/debugger/10.1.2/libipt/intel64/lib:/opt/intel/oneapi/debugger/10.1.2/dep/lib:/opt/intel/oneapi/compiler/latest/linux/lib:/opt/intel/oneapi/compiler/latest/linux/lib/x64:/opt/intel/oneapi/compiler/latest/linux/lib/emu:/opt/intel/oneapi/compiler/latest/linux/compiler/lib/intel64_lin \
 	PATH=/opt/intel/oneapi/mpi/latest//libfabric/bin:/opt/intel/oneapi/mpi/latest//bin:/opt/intel/oneapi/mkl/latest/bin/intel64:/opt/intel/oneapi/dev-utilities/latest/bin:/opt/intel/oneapi/debugger/10.1.2/gdb/intel64/bin:/opt/intel/oneapi/compiler/latest/linux/bin/intel64:/opt/intel/oneapi/compiler/latest/linux/bin:/usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/sbin:/bin \
-	MKLROOT=/opt/intel/oneapi/mkl/latest \
-	I_MPI_ROOT=/opt/intel/oneapi/mpi/latest
+	MKLROOT='/opt/intel/oneapi/mkl/latest' \
+    FI_PROVIDER_PATH='/opt/intel/oneapi/mpi/latest/libfabric/lib/prov:/usr/lib64/libfabric' \
+    CMAKE_PREFIX_PATH='/opt/intel/oneapi/vpl/latest:/opt/intel/oneapi/tbb/latest/env/..:/opt/intel/oneapi/dnnl/latest/cpu_dpcpp_gpu_dpcpp/../lib/cmake:/opt/intel/oneapi/dal/latest:/opt/intel/oneapi/compiler/latest/linux/IntelDPCPP' \
+    CMPLR_ROOT='/opt/intel/oneapi/compiler/latest'
 
 # Using the Intel Compilers with mpi wrapper.
 # Further test on oneAPI Compilers needed: icx, icpx, ifx
@@ -39,12 +43,7 @@ RUN source /opt/intel/oneapi/setvars.sh \
 	&& tar xzf elpa-2021.05.002.tar.gz  && rm elpa-2021.05.002.tar.gz \
 	&& cd elpa-2021.05.002 && mkdir build && cd build \
 	&& ../configure FCFLAGS="-qmkl=cluster" \
-	&& make -j8 \
+	&& make -j`nproc` \
 	&& make PREFIX=/usr/local install \
 	&& ln -s /usr/local/include/elpa-2021.05.002/elpa /usr/local/include/ \
 	&& cd /tmp && rm -rf elpa-2021.05.002
-
-RUN cd /tmp \
-	&& git clone https://github.com/USCiLab/cereal.git \
-	&& cp -r cereal/include /usr/local \
-	&& rm -rf cereal

source/input_conv.cpp

@@ -366,6 +366,7 @@ void Input_Conv::Convert(void)
     if (GlobalC::exx_global.info.hybrid_type != Exx_Global::Hybrid_Type::No)
     {
         GlobalC::exx_global.info.hybrid_alpha = INPUT.exx_hybrid_alpha;
+        XC_Functional::get_hybrid_alpha(INPUT.exx_hybrid_alpha);
         GlobalC::exx_global.info.hse_omega = INPUT.exx_hse_omega;
         GlobalC::exx_global.info.separate_loop = INPUT.exx_separate_loop;
         GlobalC::exx_global.info.hybrid_step = INPUT.exx_hybrid_step;

source/module_xc/xc_functional.cpp

@@ -9,6 +9,12 @@ XC_Functional::~XC_Functional(){}
 std::vector<int> XC_Functional::func_id(1);
 int XC_Functional::func_type = 0;
 bool XC_Functional::use_libxc = true;
+double XC_Functional::hybrid_alpha = 0.25;
+
+void XC_Functional::get_hybrid_alpha(const double alpha_in)
+{
+    hybrid_alpha = alpha_in;
+}
 
 int XC_Functional::get_func_type()
 {

source/module_xc/xc_functional.h

@@ -83,6 +83,7 @@ class XC_Functional
 
 	static int get_func_type();
 	static void set_xc_type(const std::string xc_func_in);
+	static void get_hybrid_alpha(const double alpha_in);
 #ifdef USE_LIBXC
 	static void set_xc_type_libxc(const std::string xc_func_in);
 	static std::vector<xc_func_type> init_func(const int xc_polarized);
@@ -94,6 +95,9 @@ class XC_Functional
 	static int func_type; //0:none, 1:lda, 2:gga, 3:mgga, 4:hybrid
 	static bool use_libxc;
 
+	//exx_hybrid_alpha for mixing exx in hybrid functional:
+	static double hybrid_alpha;
+
 //-------------------
 //  xc_functional_wrapper_xc.cpp
 //-------------------

source/module_xc/xc_functional_wrapper_gcxc.cpp

@@ -80,9 +80,9 @@ void XC_Functional::gcxc(const double &rho, const double &grho, double &sxc,
             case XC_HYB_GGA_XC_PBEH: //PBE0
                 double sx, v1x, v2x, sc, v1c, v2c;
                 XC_Functional::pbex(rho, grho, 0, sx, v1x, v2x);
-                sx *= (1.0 - GlobalC::exx_global.info.hybrid_alpha); 
-                v1x *= (1.0 - GlobalC::exx_global.info.hybrid_alpha); 
-                v2x *= (1.0 - GlobalC::exx_global.info.hybrid_alpha);
+                sx *= (1.0 - XC_Functional::hybrid_alpha); 
+                v1x *= (1.0 - XC_Functional::hybrid_alpha); 
+                v2x *= (1.0 - XC_Functional::hybrid_alpha);
                 XC_Functional::pbec(rho, grho, 0, sc, v1c, v2c);
                 s = sx + sc;
                 v1 = v1x + v1c;
@@ -181,16 +181,16 @@ void XC_Functional::gcx_spin(double rhoup, double rhodw, double grhoup2, double
                 if (rhoup > small && sqrt(fabs(grhoup2)) > small)
                 {
                     XC_Functional::pbex(2.0 * rhoup, 4.0 * grhoup2, 0, sxup, v1xup, v2xup);
-                    sxup *= (1.0 - GlobalC::exx_global.info.hybrid_alpha); 
-                    v1xup *= (1.0 - GlobalC::exx_global.info.hybrid_alpha); 
-                    v2xup *= (1.0 - GlobalC::exx_global.info.hybrid_alpha);
+                    sxup *= (1.0 - XC_Functional::hybrid_alpha); 
+                    v1xup *= (1.0 - XC_Functional::hybrid_alpha); 
+                    v2xup *= (1.0 - XC_Functional::hybrid_alpha);
                 }
                 if (rhodw > small && sqrt(fabs(grhodw2)) > small)
                 {
                     XC_Functional::pbex(2.0 * rhodw, 4.0 * grhodw2, 0, sxdw, v1xdw, v2xdw);
-        	    	sxdw *= (1.0 - GlobalC::exx_global.info.hybrid_alpha); 
-                    v1xdw *= (1.0 - GlobalC::exx_global.info.hybrid_alpha); 
-                    v2xdw *= (1.0 - GlobalC::exx_global.info.hybrid_alpha);            
+        	    	sxdw *= (1.0 - XC_Functional::hybrid_alpha); 
+                    v1xdw *= (1.0 - XC_Functional::hybrid_alpha); 
+                    v2xdw *= (1.0 - XC_Functional::hybrid_alpha);            
                 }
                 break;
             case XC_GGA_X_PBE_SOL: //PBXsol

source/module_xc/xc_functional_wrapper_xc.cpp

@@ -6,8 +6,6 @@
 // 3. xc_spin_libxc, which is the wrapper for LDA functional, spin polarized
 
 #include "xc_functional.h"
-#include "../src_pw/global.h"
-#include "../module_base/global_function.h"
 #include <stdexcept>
 
 void XC_Functional::xc(const double &rho, double &exc, double &vxc)
@@ -37,8 +35,8 @@ void XC_Functional::xc(const double &rho, double &exc, double &vxc)
             //  PBE0
                 double ex, vx, ec, vc;
                 XC_Functional::slater(rs, ex, vx);
-                ex *= (1 - GlobalC::exx_global.info.hybrid_alpha); 
-                vx *= (1 - GlobalC::exx_global.info.hybrid_alpha);
+                ex *= (1 - XC_Functional::hybrid_alpha); 
+                vx *= (1 - XC_Functional::hybrid_alpha);
                 XC_Functional::pw(rs, 0, ec, vc);
                 e = ex + ec;
                 v = vx + vc;
@@ -94,9 +92,9 @@ void XC_Functional::xc_spin(const double &rho, const double &zeta,
             //  PBE0
                 double ex, vupx, vdwx, ec, vupc, vdwc;
                 XC_Functional::slater_spin(rho, zeta, ex, vupx, vdwx);
-                ex *= (1.0 - GlobalC::exx_global.info.hybrid_alpha); 
-                vupx *= (1.0 - GlobalC::exx_global.info.hybrid_alpha); 
-                vdwx *= (1.0 - GlobalC::exx_global.info.hybrid_alpha);
+                ex *= (1.0 - XC_Functional::hybrid_alpha); 
+                vupx *= (1.0 - XC_Functional::hybrid_alpha); 
+                vdwx *= (1.0 - XC_Functional::hybrid_alpha);
                 XC_Functional::pw_spin(rs, zeta, ec, vupc, vdwc);
                 e = ex + ec;
                 vup = vupx + vupc;