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8d63dd1701
S = [1,0,1,-1; 0,1,1,0; -1,0,-1,0; 1,1,1,1]
S_inv = [1,-1,1,1; 1,0,2,1; -1,1,-2,-1; -1,0,-1,0]
u1 = [0,-2,0,0]
u2 = [0,-1,0,0]
upd_idx = [2,4]
To go from Maponi's examples where the number of updates is always equal
to the the dimension of the matrix, and the decomposition is always
diagonal, to cases with a non-diagonal decomposition and a number of
updates unequal to its size, the following changed needed to be made:
* in the calculation of the {y0k} an extra inner for-loop needs to be
added to make it a full matrix-vector multiplication due to the fact
that A0 is not a diagonal matrix
* in some places the use of the update-order vector p needs
the be replaced with that of upd_idx to make sure the correct
component of the ylk is selected and the proper rank-1 matrices are
constructed
* when a matrix is passed from Fortran to C++ with 2D adressing, it is
passed in colum-major order. The passed matrix needs to be transposed
before passing to C++. Doing this inside the algorithm will break
compatibility with called from C/C++.
65 lines
1.8 KiB
Makefile
65 lines
1.8 KiB
Makefile
# ARCH = -xCORE-AVX2
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## Used compilers
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H5CXX = h5c++
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CXX = clang++
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FC = flang
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## Compiler flags & common obs & libs
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CXXFLAGS = -O0 -debug full -traceback
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FFLAGS = -O0 -debug full -traceback
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FLIBS = -lstdc++
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OBJS = SM_MaponiA3.o
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## Deps & objs for C++ cMaponiA3_test_3x3_3
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cMaponiA3_test_3x3_3OBJ = cMaponiA3_test_3x3_3.o
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## Deps & objs for Fortran fMaponiA3_test_3x3_3
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fMaponiA3_test_3x3_3OBJ = SM_MaponiA3_mod.o fMaponiA3_test_3x3_3.o
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## Deps & objs for Fortran fMaponiA3_test_4x4_2
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fMaponiA3_test_4x4_2OBJ = SM_MaponiA3_mod.o fMaponiA3_test_4x4_2.o
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## Deps & objs for Fortran QMCChem_dataset_test
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QMCChem_dataset_testOBJ = Utils_mod.o SM_MaponiA3_mod.o QMCChem_dataset_test.o
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## Default build target: build everything
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all: cMaponiA3_test_3x3_3 fMaponiA3_test_3x3_3 fMaponiA3_test_4x4_2 QMCChem_dataset_test
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## Compile recipes for C++
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%.o: %.cpp
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$(CXX) $(ARCH) $(CXXFLAGS) -c -o $@ $<
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## Compile recepies for Fortran
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%.o: %.f90
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$(FC) $(ARCH) $(FFLAGS) -c -o $@ $<
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## Explicit recipe to trigger rebuild and relinking when headerfile is changed
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SM_MaponiA3.o: SM_MaponiA3.cpp Helpers.hpp
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$(CXX) $(ARCH) $(CXXFLAGS) -c -o $@ $<
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## Build tagets
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.PHONY: all clean distclean
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clean:
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@rm -vf *.o *.mod
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distclean: clean
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@rm -vf cMaponiA3_test_3x3_3 fMaponiA3_test_3x3_3 QMCChem_dataset_test Slater_* Updates.dat
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## Linking the C++ example program
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cMaponiA3_test_3x3_3: $(cMaponiA3_test_3x3_3OBJ) $(OBJS)
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$(CXX) $(ARCH) $(CXXFLAGS) -o $@ $^
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## Linking Fortran example program calling the C++ function
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fMaponiA3_test_3x3_3: $(fMaponiA3_test_3x3_3OBJ) $(OBJS)
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$(FC) $(ARCH) $(FFLAGS) $(FLIBS) -o $@ $^
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fMaponiA3_test_4x4_2: $(fMaponiA3_test_4x4_2OBJ) $(OBJS)
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$(FC) $(ARCH) $(FFLAGS) $(FLIBS) -o $@ $^
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QMCChem_dataset_test: $(QMCChem_dataset_testOBJ) $(OBJS)
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$(FC) $(ARCH) $(FFLAGS) $(FLIBS) -o $@ $^
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