TREX/Sherman-Morrison
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Sherman-Morrison/Makefile

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Made the build environment a bit more intelligent. Easily switchable by using 'source smvars.sh {intel|llvm|gnu}'.
2021-04-01 13:49:53 +02:00
## Compilers, compiler flags & external libs
ifeq ($(ENV),INTEL)
CXX = icpc
FC = ifort
ARCH = -xCORE-AVX2
OPT = -O0
DEBUG = -debug full
else ifeq ($(ENV),LLVM)
CXX = clang++
FC = flang
ARCH =
OPT = -O0
DEBUG = -g
else ifeq ($(ENV),GNU)
CXX = g++
FC = gfortran
ARCH = -mavx
OPT = -O0
DEBUG = -g
else
- Fixed small dataset cycle 8169 to transform to replacement updates and regenerated the hdf5 file. - Simplified makefiles.
2021-04-15 12:17:12 +02:00
$(error No valid compiler environment set in $$ENV. \
First run: $$ source smvars.sh {intel | llvm | gnu})
Made the build environment a bit more intelligent. Easily switchable by using 'source smvars.sh {intel|llvm|gnu}'.
2021-04-01 13:49:53 +02:00
endif
- Fixed small dataset cycle 8169 to transform to replacement updates and regenerated the hdf5 file. - Simplified makefiles.
2021-04-15 12:17:12 +02:00
CXXFLAGS = $(OPT) $(ARCH) $(DEBUG) -fPIC
Changed code to treat the dataset as replacement updates, instead of additive updates. Before the updates are used to compute the inverse they are transformed accordingly. However, this breaks the 4x4 example in update cycle 8169.
2021-03-12 12:38:50 +01:00
FFLAGS = $(CXXFLAGS)
Made the build environment a bit more intelligent. Easily switchable by using 'source smvars.sh {intel|llvm|gnu}'.
2021-04-01 13:49:53 +02:00
H5CXX = h5c++
- Fixed small dataset cycle 8169 to transform to replacement updates and regenerated the hdf5 file. - Simplified makefiles.
2021-04-15 12:17:12 +02:00
H5CXXFLAGS = $(CXXFLAGS)
Changed code to treat the dataset as replacement updates, instead of additive updates. Before the updates are used to compute the inverse they are transformed accordingly. However, this breaks the 4x4 example in update cycle 8169.
2021-03-12 12:38:50 +01:00
FLIBS = -lstdc++
The algorithm now works for the following 4x4 example with 2 updates: 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++.
2021-02-21 18:28:08 +01:00
Made the build environment a bit more intelligent. Easily switchable by using 'source smvars.sh {intel|llvm|gnu}'.
2021-04-01 13:49:53 +02:00
## Includes and dependencies
Restructuring complete. Updated makefile.
2021-02-27 12:25:55 +01:00
INCLUDE = -I $(INC_DIR)/
Preped files, headers, functions, test_h5 and Makefiles for MaponiA3S.
2021-04-14 17:18:31 +02:00
DEPS_CXX = $(OBJ_DIR)/SM_MaponiA3.o \
$(OBJ_DIR)/SM_MaponiA3S.o \
$(OBJ_DIR)/SM_Standard.o \
$(OBJ_DIR)/SM_Helpers.o
- Fixed small dataset cycle 8169 to transform to replacement updates and regenerated the hdf5 file. - Simplified makefiles.
2021-04-15 12:17:12 +02:00
DEPS_F = $(DEPS_CXX) \
$(OBJ_DIR)/SM_MaponiA3_mod.o \
$(OBJ_DIR)/Helpers_mod.o
The algorithm now works for the following 4x4 example with 2 updates: 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++.
2021-02-21 18:28:08 +01:00
Made the build environment a bit more intelligent. Easily switchable by using 'source smvars.sh {intel|llvm|gnu}'.
2021-04-01 13:49:53 +02:00
## Directory structure
Restructuring complete. Updated makefile.
2021-02-27 12:25:55 +01:00
SRC_DIR := src
TST_DIR := tests
INC_DIR := include
OBJ_DIR := build
BIN_DIR := bin
The algorithm now works for the following 4x4 example with 2 updates: 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++.
2021-02-21 18:28:08 +01:00
Restructuring complete. Updated makefile.
2021-02-27 12:25:55 +01:00
EXEC := $(BIN_DIR)/cMaponiA3_test_3x3_3 \
Cleaned up: datasets, test-program name, Makefiles. Use column numbers in SM_Standard.cpp.
2021-04-06 16:17:42 +02:00
$(BIN_DIR)/test_h5 \
Restructuring complete. Updated makefile.
2021-02-27 12:25:55 +01:00
$(BIN_DIR)/fMaponiA3_test_3x3_3 \
$(BIN_DIR)/fMaponiA3_test_4x4_2 \
$(BIN_DIR)/QMCChem_dataset_test
The algorithm now works for the following 4x4 example with 2 updates: 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++.
2021-02-21 18:28:08 +01:00
Put more comments in Makefile.
2021-02-04 18:52:26 +01:00
## Build tagets
Prepared the example matrix of Example 8 of the paper and its decomposition in the Fortran code and made a basic call to the subroutine MYSUBROUTINE, which is bound to the C++ void function 'Sherman-Morrison();. For now compilation fails with lots of undefined references.'
2021-02-04 13:12:34 +01:00
.PHONY: all clean distclean
Restructuring complete. Updated makefile.
2021-02-27 12:25:55 +01:00
all: $(EXEC)
Prepared the example matrix of Example 8 of the paper and its decomposition in the Fortran code and made a basic call to the subroutine MYSUBROUTINE, which is bound to the C++ void function 'Sherman-Morrison();. For now compilation fails with lots of undefined references.'
2021-02-04 13:12:34 +01:00
clean:
- Updated cleaning target in Makefile - Updated gitignore - Added python script to compute basic statistical observables from testruns - Added test bash script to automate test_h5: the cycles in the dataset are not continues and test_h5 crashes if a cycle number is not present in the dataset. - Added common threshold for all 3 standard SM algos.
2021-04-09 17:21:31 +02:00
@rm -vrf $(OBJ_DIR) *.dbg *.cmdx *.cmod *.ilm *.stb
C++ redesign of data-structures - Use flat arrays - Use real type for all matrices - Merge _f MaponiA3 files
2021-02-09 13:40:52 +01:00
Prepared the example matrix of Example 8 of the paper and its decomposition in the Fortran code and made a basic call to the subroutine MYSUBROUTINE, which is bound to the C++ void function 'Sherman-Morrison();. For now compilation fails with lots of undefined references.'
2021-02-04 13:12:34 +01:00
distclean: clean
File tree restructured. Written build script build.sh. TODO: convert buld script into Makefile.
2021-02-26 17:28:52 +01:00
@rm -vrf $(BIN_DIR) \
Slater* Updates.dat
The algorithm now works for the following 4x4 example with 2 updates: 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++.
2021-02-21 18:28:08 +01:00
Prepared the example matrix of Example 8 of the paper and its decomposition in the Fortran code and made a basic call to the subroutine MYSUBROUTINE, which is bound to the C++ void function 'Sherman-Morrison();. For now compilation fails with lots of undefined references.'
2021-02-04 13:12:34 +01:00
Restructuring complete. Updated makefile.
2021-02-27 12:25:55 +01:00
#### COMPILING
$(BIN_DIR) $(OBJ_DIR):
mkdir -p $@
Prepared the main Fortran infrastructure for the C++ calls. Updated the makefile.
2021-02-04 11:39:00 +01:00
Restructuring complete. Updated makefile.
2021-02-27 12:25:55 +01:00
### IMPLICIT BUILD RULES
## C++ objects
$(OBJ_DIR)/%.o: $(TST_DIR)/%.cpp $(INC_DIR)/* | $(OBJ_DIR)
Made the build environment a bit more intelligent. Easily switchable by using 'source smvars.sh {intel|llvm|gnu}'.
2021-04-01 13:49:53 +02:00
$(CXX) $(CXXFLAGS) $(INCLUDE) -c -o $@ $<
Added QMCChem test dataset with 3 updates. Renamed files, added the Fortran program QMCChem_dataset_test.f90 to start testing the QMCChem dataset. Wrote and tested Fortran code to import the test dataset.
2021-02-12 12:04:21 +01:00
Moved common MaponiA3 functions to SM_Helpers.{cpp,hpp} to prepare for MaponiA3+Slagel splitting.
2021-04-14 16:19:49 +02:00
$(OBJ_DIR)/%.o: $(SRC_DIR)/%.cpp $(INC_DIR)/* | $(OBJ_DIR)
- Fixed small dataset cycle 8169 to transform to replacement updates and regenerated the hdf5 file. - Simplified makefiles.
2021-04-15 12:17:12 +02:00
$(CXX) $(CXXFLAGS) $(INCLUDE) -c -o $@ $<
Moved common MaponiA3 functions to SM_Helpers.{cpp,hpp} to prepare for MaponiA3+Slagel splitting.
2021-04-14 16:19:49 +02:00
Restructuring complete. Updated makefile.
2021-02-27 12:25:55 +01:00
## HDF5/C++ objects
$(OBJ_DIR)/%_h5.o: $(TST_DIR)/%_h5.cpp $(INC_DIR)/* | $(OBJ_DIR)
$(H5CXX) $(H5CXXFLAGS) $(INCLUDE) -c -o $@ $<
Add test infrastructure for datasets
2021-02-16 10:49:15 +01:00
Restructuring complete. Updated makefile.
2021-02-27 12:25:55 +01:00
## Fortran modules
$(OBJ_DIR)/%_mod.o: $(SRC_DIR)/%_mod.f90 | $(OBJ_DIR)
Made the build environment a bit more intelligent. Easily switchable by using 'source smvars.sh {intel|llvm|gnu}'.
2021-04-01 13:49:53 +02:00
ifeq ($(ENV),$(filter $(ENV),LLVM GNU))
$(FC) $(FFLAGS) -J $(OBJ_DIR)/ -c -o $@ $<
else
$(FC) $(FFLAGS) -module $(OBJ_DIR)/ -c -o $@ $<
endif
Test infrastructure for hdf5 datasets and python hdf5 datasert conversion tool. Made small corrections to compensate for changes made after branching-off from test_dataset. Everything compilers Everything works except for the HDF5 dataset test program that gives an I/O error.
2021-02-22 10:51:07 +01:00
Restructuring complete. Updated makefile.
2021-02-27 12:25:55 +01:00
## Fortran objects
$(OBJ_DIR)/%.o: $(TST_DIR)/%.f90 | $(OBJ_DIR)
Made the build environment a bit more intelligent. Easily switchable by using 'source smvars.sh {intel|llvm|gnu}'.
2021-04-01 13:49:53 +02:00
$(FC) $(FFLAGS) -I $(OBJ_DIR)/ -c -o $@ $<
File tree restructured. Written build script build.sh. TODO: convert buld script into Makefile.
2021-02-26 17:28:52 +01:00
Restructuring complete. Updated makefile.
2021-02-27 12:25:55 +01:00
#### LINKING
$(BIN_DIR)/cMaponiA3_test_3x3_3: $(OBJ_DIR)/cMaponiA3_test_3x3_3.o $(DEPS_CXX) | $(BIN_DIR)
$(CXX) -o $@ $^
Cleaned up: datasets, test-program name, Makefiles. Use column numbers in SM_Standard.cpp.
2021-04-06 16:17:42 +02:00
$(BIN_DIR)/test_h5: $(OBJ_DIR)/test_h5.o $(DEPS_CXX) | $(BIN_DIR)
Added environment variables source script. Added test script that loops over update cycles. Added test program that loops internally over test cycles.
2021-02-28 09:28:42 +01:00
$(H5CXX) -o $@ $^
Restructuring complete. Updated makefile.
2021-02-27 12:25:55 +01:00
$(BIN_DIR)/fMaponiA3_test_3x3_3: $(DEPS_F) $(OBJ_DIR)/fMaponiA3_test_3x3_3.o | $(BIN_DIR)
$(FC) $(FLIBS) -o $@ $^
$(BIN_DIR)/fMaponiA3_test_4x4_2: $(DEPS_F) $(OBJ_DIR)/fMaponiA3_test_4x4_2.o | $(BIN_DIR)
$(FC) $(FLIBS) -o $@ $^
$(BIN_DIR)/QMCChem_dataset_test: $(DEPS_F) $(OBJ_DIR)/QMCChem_dataset_test.o | $(BIN_DIR)
$(FC) $(FLIBS) -o $@ $^
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