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Makefile
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#Developed by Sandeep Sharma and Garnet K.-L. Chan, 2012
#Copyright (c) 2012, Garnet K.-L. Chan
#This program is integrated in Molpro with the permission of
#Sandeep Sharma and Garnet K.-L. Chan
######### GENERAL OPTIONS FOR USER #########
# change to icpc for Intel
CXX = icpc
MPICXX = mpiicpc
export CXX
export MPICXX
BOOST_ROOT=/home/software/Boost/1_55_0-intel
# BOOST include directory
BOOSTINCLUDE = ${BOOST_ROOT}/include
# set to yes if using BOOST version >= 1.56.0
USE_BOOST56 = no
ifeq ($(USE_BOOST56), yes)
B56 = -DBOOST_1_56_0
endif
# BOOST and LAPACK/BLAS linker
#BOOSTLIB = -L${BOOST_ROOT}/lib -lboost_system-mt -lboost_filesystem-mt -lboost_serialization-mt
BOOSTLIB = -L${BOOST_ROOT}/lib -lboost_system -lboost_filesystem -lboost_serialization
LAPACKBLAS = -lblas -llapack
# set if we will use MPI or OpenMP
USE_MPI = no
OPENMP = yes
# FLAGS for linking in MKL
USE_MKL = yes
ifeq ($(USE_MKL), yes)
MKLLIB = ${MKLROOT}/lib/intel64
LAPACKBLAS = -L${MKLLIB} -lmkl_gf_lp64 -lmkl_sequential -lmkl_core -lrt
MKLFLAGS = ${MKLROOT}/include
MKLOPT = -D_HAS_INTEL_MKL
else
MKLFLAGS = .
endif
######### ADVANCED OPTIONS (GENERALLY THESE DO NOT NEED TO BE SET) #########
# add Molcas interface to libqcdmrg.so
# molcas compilation w/ -64 option requires I8 as well
MOLCAS = yes
# Link to Molpro
MOLPRO = no
# use this variable to set if we will use integer size of 8 or not.
# molpro compilation requires I8, since their integers are long
I8_OPT = yes
# Optional MALLOC library
MALLOC = #-L/home/sharma/apps/forServer/tcalloc/tcalloc_install/lib -ltcmalloc
DOPROF = no
RUN_UNITTEST=no
ifeq ($(RUN_UNITTEST), yes)
UNITTEST = -DUNITTEST
endif
AR=ar
ARFLAGS=-qs
RANLIB=ranlib
ifeq ($(I8_OPT), yes)
I8 = -D_FORTINT_64
endif
EXECUTABLE = block.spin_adapted
BLOCKHOME = .
HOME = .
NEWMATINCLUDE = $(BLOCKHOME)/newmat10/
INCLUDE1 = $(BLOCKHOME)/include/
INCLUDE2 = $(BLOCKHOME)/
NEWMATLIB = $(BLOCKHOME)/newmat10/
BTAS = $(BLOCKHOME)/btas
.SUFFIXES: .C .cpp
MOLPROINCLUDE=.
ifeq ($(MOLPRO), yes)
MOLPROINCLUDE=$(BLOCKHOME)/../
MOLPRO_BLOCK= -DMOLPRO
endif
ifeq ($(MOLCAS), yes)
MOLCAS_BLOCK= -DMOLCAS -fPIC
endif
FLAGS = -I${MKLFLAGS} -I$(INCLUDE1) -I$(INCLUDE2) -I$(NEWMATINCLUDE) -I$(BOOSTINCLUDE) -I$(MOLPROINCLUDE) \
-I$(HOME)/modules/generate_blocks/ -I$(HOME)/modules/onepdm -I$(HOME)/modules/twopdm/ \
-I$(HOME)/modules/npdm -I$(HOME)/modules/two_index_ops -I$(HOME)/modules/three_index_ops -I$(HOME)/modules/four_index_ops -std=c++0x \
-I$(HOME)/modules/ResponseTheory -I$(HOME)/modules/nevpt2 -I$(HOME)/molcas -I$(HOME)/modules/mps_nevpt
LIBS += -L$(NEWMATLIB) -lnewmat $(BOOSTLIB) $(LAPACKBLAS) $(MALLOC)
MPI_OPT = -DSERIAL
ifeq (icpc, $(CXX))
ifeq ($(OPENMP), yes)
OPENMP_FLAGS= -qopenmp
ifeq ($(USE_MPI), yes)
OPENMP_FLAGS += -lmpi_mt
endif
endif
# Intel compiler
OPT = -O2 -g -funroll-loops #-ipo
# OPT = -DNDEBUG -O2 -g -funroll-loops #-ipo
# OPT = -g
# Define a newer g++ binary if the default g++ is too old
# OPT += -gxx-name=g++-4.7
ifeq ($(USE_MPI), no)
CXX = icpc
endif
endif
ifeq (g++, $(CXX))
ifeq ($(OPENMP), yes)
OPENMP_FLAGS= -fopenmp
ifeq ($(USE_MPI), yes)
OPENMP_FLAGS += -lmpi_mt
endif
endif
# GNU compiler
OPT = -DNDEBUG -O2 -g -funroll-loops
# OPT = -O2 -g -funroll-loops #-Werror
# OPT = -g -pg
endif
ifeq (clang++, $(CXX))
ifeq ($(OPENMP), yes)
OPENMP_FLAGS= -fopenmp #-D_OPENMP
endif
OPT = -DNDEBUG -g -Werror -funroll-loops
endif
ifeq ($(DOPROF),yes)
OPT += -pg
endif
ifeq ($(USE_MPI), yes)
MPI_OPT =
MPI_LIB = -lboost_mpi
LIBS += $(MPI_LIB)
CXX = $(MPICXX)
endif
OPT += $(OPENMP_FLAGS) -DBLAS -DUSELAPACK $(MPI_OPT) $(I8) $(B56) $(MOLPRO_BLOCK) $(MOLCAS_BLOCK) -DFAST_MTP -D_HAS_CBLAS ${MKLOPT} ${UNITTEST}
SRC_genetic = genetic/CrossOver.C genetic/Evaluate.C genetic/GAInput.C genetic/GAOptimize.C genetic/Generation.C genetic/Mutation.C genetic/RandomGenerator.C genetic/ReadIntegral.C
SRC_npdm = modules/npdm/npdm.C modules/npdm/npdm_driver.C modules/npdm/npdm_patterns.C modules/npdm/npdm_expectations.C modules/npdm/npdm_expectations_engine.C \
modules/npdm/npdm_permutations.C modules/npdm/npdm_spin_adaptation.C modules/npdm/npdm_operator_selector.C modules/npdm/npdm_spin_ops.C \
modules/npdm/onepdm_container.C modules/npdm/twopdm_container.C modules/npdm/threepdm_container.C modules/npdm/fourpdm_container.C \
modules/two_index_ops/two_index_wrappers.C modules/three_index_ops/three_index_wrappers.C modules/four_index_ops/four_index_wrappers.C \
modules/three_index_ops/three_index_compound_ops.C modules/four_index_ops/four_index_compound_ops.C \
modules/three_index_ops/three_index_op_components.C modules/four_index_ops/four_index_op_components.C \
modules/three_index_ops/three_index_ops.C modules/four_index_ops/four_index_ops.C \
modules/three_index_ops/build_3index_ops.C modules/four_index_ops/build_4index_ops.C modules/npdm/pairpdm_container.C \
modules/npdm/nevpt2_npdm_driver.C modules/npdm/nevpt2_container.C modules/npdm/externalsort.C modules/three_index_ops/build_3index_singleoperator.C modules/npdm/npdm_driver_2.C
SRC_mps_nevpt = modules/mps_nevpt/nevpt_op_component.C modules/mps_nevpt/type1.C modules/mps_nevpt/mps_nevpt.C
SRC_spin_adapted = saveBlock.C Stackspinblock.C operatorUtilities.C Stack_op_components.C stackguess_wavefunction.C Stackwavefunction.C Stackdensity.C stackopxop.C StackBaseOperator.C StackOperators.C modules/ResponseTheory/sweepResponse.C modules/ResponseTheory/sweepCompress.C pario.C dmrg.C fiedler.C least_squares.C sweep_mps.C set_stackspinblock_components.C linear.C main.C readinput.C timer.C SpinQuantum.C Symmetry.C input.C hfOccGenerator.C Schedule.C orbstring.C slater.C csf.C StateInfo.C screen.C MatrixBLAS.C operatorfunctions.C solver.C davidson.C sweep_params.C sweep.C partial_sweep.C BlockAndDecimate.C initblocks.C rotationmat.C renormalise.C couplingCoeffs.C distribute.C new_anglib.C fci.C IrrepSpace.C modules/generate_blocks/sweep.C $(SRC_genetic) SpinSpace.C include/IntegralMatrix.C modules/onepdm/sweep.C modules/onepdm/onepdm.C $(SRC_npdm) $(SRC_mps_nevpt) fciqmchelper.C #modules/twopdm/sweep.C modules/twopdm/twopdm.C modules/twopdm/twopdm_2.C
SRC_OH = wrapper.C fciqmchelper.C saveBlock.C Stackspinblock.C operatorUtilities.C Stack_op_components.C stackguess_wavefunction.C Stackwavefunction.C Stackdensity.C stackopxop.C StackBaseOperator.C StackOperators.C modules/ResponseTheory/sweepResponse.C modules/ResponseTheory/sweepCompress.C pario.C dmrg.C fiedler.C least_squares.C sweep_mps.C set_stackspinblock_components.C linear.C readinput.C timer.C SpinQuantum.C Symmetry.C input.C hfOccGenerator.C Schedule.C orbstring.C slater.C csf.C StateInfo.C screen.C MatrixBLAS.C operatorfunctions.C solver.C davidson.C sweep_params.C sweep.C partial_sweep.C BlockAndDecimate.C initblocks.C rotationmat.C renormalise.C couplingCoeffs.C distribute.C new_anglib.C fci.C IrrepSpace.C modules/generate_blocks/sweep.C $(SRC_genetic) SpinSpace.C include/IntegralMatrix.C modules/onepdm/sweep.C modules/onepdm/onepdm.C $(SRC_npdm) $(SRC_mps_nevpt)
OBJ_OH= OverlapHelement.o
SRC_Applycd = wrapper.C fciqmchelper.C saveBlock.C Stackspinblock.C operatorUtilities.C Stack_op_components.C stackguess_wavefunction.C Stackwavefunction.C Stackdensity.C stackopxop.C StackBaseOperator.C StackOperators.C modules/ResponseTheory/sweepResponse.C modules/ResponseTheory/sweepCompress.C pario.C dmrg.C fiedler.C least_squares.C sweep_mps.C set_stackspinblock_components.C linear.C readinput.C timer.C SpinQuantum.C Symmetry.C input.C hfOccGenerator.C Schedule.C orbstring.C slater.C csf.C StateInfo.C screen.C MatrixBLAS.C operatorfunctions.C solver.C davidson.C sweep_params.C sweep.C partial_sweep.C BlockAndDecimate.C initblocks.C rotationmat.C renormalise.C couplingCoeffs.C distribute.C new_anglib.C fci.C IrrepSpace.C modules/generate_blocks/sweep.C $(SRC_genetic) SpinSpace.C include/IntegralMatrix.C modules/onepdm/sweep.C modules/onepdm/onepdm.C
OBJ_Applycd= ApplyExcitation.o
SRC_CSFOH = CSFOverlapHelement.C modules/ResponseTheory/sweepResponse.C modules/ResponseTheory/sweepCompress.C wrapper.C fciqmchelper.C pario.C dmrg.C fiedler.C least_squares.C sweep_mps.C set_stackspinblock_components.C linear.C readinput.C save_load_block.C timer.C SpinQuantum.C Symmetry.C Schedule.C input.C hfOccGenerator.C orbstring.C slater.C csf.C StateInfo.C Operators.C BaseOperator.C screen.C MatrixBLAS.C operatorfunctions.C opxop.C wavefunction.C solver.C davidson.C sweep_params.C sweep.C partial_sweep.C BlockAndDecimate.C initblocks.C guess_wavefunction.C density.C rotationmat.C renormalise.C couplingCoeffs.C distribute.C new_anglib.C fci.C spinblock.C op_components.C IrrepSpace.C modules/generate_blocks/sweep.C modules/onepdm/sweep.C modules/onepdm/onepdm.C modules/twopdm/sweep.C modules/twopdm/twopdm.C modules/twopdm/twopdm_2.C $(SRC_genetic) SpinSpace.C include/IntegralMatrix.C $(SRC_npdm) $(SRC_nevpt2) $(SRC_mps_nevpt)
SRC_DeterminantMPS = DeterminantMPS.C modules/ResponseTheory/sweepResponse.C modules/ResponseTheory/sweepCompress.C wrapper.C fciqmchelper.C pario.C dmrg.C fiedler.C least_squares.C sweep_mps.C set_stackspinblock_components.C linear.C readinput.C save_load_block.C timer.C SpinQuantum.C Symmetry.C Schedule.C input.C hfOccGenerator.C orbstring.C slater.C csf.C StateInfo.C Operators.C BaseOperator.C screen.C MatrixBLAS.C operatorfunctions.C opxop.C wavefunction.C solver.C davidson.C sweep_params.C sweep.C partial_sweep.C BlockAndDecimate.C initblocks.C guess_wavefunction.C density.C rotationmat.C renormalise.C couplingCoeffs.C distribute.C new_anglib.C fci.C spinblock.C op_components.C IrrepSpace.C modules/generate_blocks/sweep.C modules/onepdm/sweep.C modules/onepdm/onepdm.C modules/twopdm/sweep.C modules/twopdm/twopdm.C modules/twopdm/twopdm_2.C $(SRC_genetic) SpinSpace.C include/IntegralMatrix.C $(SRC_npdm) $(SRC_nevpt2) $(SRC_mps_nevpt)
SRC_PTn = PTn.C modules/ResponseTheory/sweepResponse.C modules/ResponseTheory/sweepCompress.C wrapper.C fciqmchelper.C pario.C dmrg.C fiedler.C least_squares.C sweep_mps.C set_stackspinblock_components.C linear.C readinput.C save_load_block.C timer.C SpinQuantum.C Symmetry.C Schedule.C input.C hfOccGenerator.C orbstring.C slater.C csf.C StateInfo.C Operators.C BaseOperator.C screen.C MatrixBLAS.C operatorfunctions.C opxop.C wavefunction.C solver.C davidson.C sweep_params.C sweep.C partial_sweep.C BlockAndDecimate.C initblocks.C guess_wavefunction.C density.C rotationmat.C renormalise.C couplingCoeffs.C distribute.C new_anglib.C fci.C spinblock.C op_components.C IrrepSpace.C modules/generate_blocks/sweep.C modules/onepdm/sweep.C modules/onepdm/onepdm.C modules/twopdm/sweep.C modules/twopdm/twopdm.C modules/twopdm/twopdm_2.C $(SRC_genetic) SpinSpace.C include/IntegralMatrix.C $(SRC_npdm) $(SRC_nevpt2) $(SRC_mps_nevpt)
SRC_RDM = RDM.C modules/ResponseTheory/sweepResponse.C modules/ResponseTheory/sweepCompress.C wrapper.C fciqmchelper.C pario.C dmrg.C fiedler.C least_squares.C sweep_mps.C set_stackspinblock_components.C linear.C readinput.C save_load_block.C timer.C SpinQuantum.C Symmetry.C Schedule.C input.C hfOccGenerator.C orbstring.C slater.C csf.C StateInfo.C Operators.C BaseOperator.C screen.C MatrixBLAS.C operatorfunctions.C opxop.C wavefunction.C solver.C davidson.C sweep_params.C sweep.C partial_sweep.C BlockAndDecimate.C initblocks.C guess_wavefunction.C density.C rotationmat.C renormalise.C couplingCoeffs.C distribute.C new_anglib.C fci.C spinblock.C op_components.C IrrepSpace.C modules/generate_blocks/sweep.C modules/onepdm/sweep.C modules/onepdm/onepdm.C modules/twopdm/sweep.C modules/twopdm/twopdm.C modules/twopdm/twopdm_2.C $(SRC_genetic) SpinSpace.C include/IntegralMatrix.C $(SRC_npdm) $(SRC_nevpt2) $(SRC_mps_nevpt)
SRC_COEF= modules/ResponseTheory/sweepResponse.C modules/ResponseTheory/sweepCompress.C wrapper.C fciqmchelper.C pario.C dmrg.C fiedler.C least_squares.C sweep_mps.C set_stackspinblock_components.C linear.C readinput.C save_load_block.C timer.C SpinQuantum.C Symmetry.C Schedule.C input.C hfOccGenerator.C orbstring.C slater.C csf.C StateInfo.C Operators.C BaseOperator.C screen.C MatrixBLAS.C operatorfunctions.C opxop.C wavefunction.C solver.C davidson.C sweep_params.C sweep.C partial_sweep.C BlockAndDecimate.C initblocks.C guess_wavefunction.C density.C rotationmat.C renormalise.C couplingCoeffs.C distribute.C new_anglib.C fci.C spinblock.C op_components.C IrrepSpace.C modules/generate_blocks/sweep.C modules/onepdm/sweep.C modules/onepdm/onepdm.C modules/twopdm/sweep.C modules/twopdm/twopdm.C modules/twopdm/twopdm_2.C $(SRC_genetic) SpinSpace.C include/IntegralMatrix.C $(SRC_npdm) $(SRC_nevpt2) $(SRC_mps_nevpt)
OBJ_COEF= Coefficients.o
SRC_spin_library = saveBlock.C Stackspinblock.C operatorUtilities.C Stack_op_components.C stackguess_wavefunction.C Stackwavefunction.C Stackdensity.C stackopxop.C StackBaseOperator.C StackOperators.C modules/ResponseTheory/sweepResponse.C modules/ResponseTheory/sweepCompress.C pario.C dmrg.C fiedler.C least_squares.C sweep_mps.C set_stackspinblock_components.C linear.C readinput.C timer.C SpinQuantum.C Symmetry.C input.C hfOccGenerator.C Schedule.C orbstring.C slater.C csf.C StateInfo.C screen.C MatrixBLAS.C operatorfunctions.C solver.C davidson.C sweep_params.C sweep.C partial_sweep.C BlockAndDecimate.C initblocks.C rotationmat.C renormalise.C couplingCoeffs.C distribute.C new_anglib.C fci.C IrrepSpace.C modules/generate_blocks/sweep.C $(SRC_genetic) SpinSpace.C include/IntegralMatrix.C modules/onepdm/sweep.C modules/onepdm/onepdm.C $(SRC_npdm) $(SRC_mps_nevpt) fciqmchelper.C
SRC_nevpt2 = modules/nevpt2/nevpt2.C modules/nevpt2/nevpt2_info.C modules/nevpt2/nevpt2_mpi.C \
modules/nevpt2/nevpt2_opconstruct.C modules/nevpt2/nevpt2_operators.C \
modules/nevpt2/nevpt2_pal.C modules/nevpt2/nevpt2_renormalize.C \
modules/nevpt2/nevpt2_util.C modules/nevpt2/ripdm.C modules/nevpt2/sweep_gen_nevpt2.C \
modules/nevpt2/sweep_nevpt2.C
SRC_molcas = molcas/block_calldmrg.C molcas/molpro_fcidump.C molcas/loadNpdm.C molcas/sortNpdm.C molcas/tranNpdm.C
OBJ_OH+=$(SRC_OH:.C=.o)
OBJ_Applycd+=$(SRC_Applycd:.C=.o)
OBJ_CSFOH+=$(SRC_CSFOH:.C=.o)
OBJ_PTn+=$(SRC_PTn:.C=.o)
OBJ_DeterminantMPS+=$(SRC_DeterminantMPS:.C=.o)
OBJ_RDM+=$(SRC_RDM:.C=.o)
OBJ_COEF+=$(SRC_COEF:.C=.o)
OBJ_spin_adapted=$(SRC_spin_adapted:.C=.o)
OBJ_spin_library=$(SRC_spin_library:.C=.o)
OBJ_nevpt2=$(SRC_nevpt2:.C=.o)
OBJ_mps_nevpt=$(SRC_mps_nevpt:.C=.o)
ifeq ($(MOLCAS), yes)
OBJ_spin_library+=$(SRC_molcas:.C=.o)
endif
.C.o :
$(CXX) $(FLAGS) $(OPT) -c $< -o $@
.cpp.o :
$(CXX) $(FLAGS) $(OPT) -c $< -o $@
$(EXECUTABLE) : $(OBJ_spin_adapted) $(NEWMATLIB)/libnewmat.a
$(CXX) $(FLAGS) $(OPT) -o $(EXECUTABLE) $(OBJ_spin_adapted) $(LIBS)
all : library $(EXECUTABLE) OH COEF CSFOH RDM PTn
library : libqcdmrg.a $(NEWMATLIB)/libnewmat.a libqcdmrg.so
libqcdmrg.a : $(OBJ_spin_library) $(OBJ_molcas)
$(AR) $(ARFLAGS) $@ $^
$(RANLIB) $@
libqcdmrg.so : $(OBJ_spin_library) $(OBJ_molcas)
$(CXX) -shared -o $@ $^ $(LIBS)
OH : $(OBJ_OH) $(NEWMATLIB)/libnewmat.a
$(CXX) $(FLAGS) $(OPT) -o OH $(OBJ_OH) $(LIBS)
Applycd : $(OBJ_Applycd) $(NEWMATLIB)/libnewmat.a
$(CXX) $(FLAGS) $(OPT) -o Applycd $(OBJ_Applycd) $(LIBS)
CSFOH : $(OBJ_CSFOH) $(NEWMATLIB)/libnewmat.a
$(CXX) $(FLAGS) $(OPT) -o CSFOH $(OBJ_CSFOH) $(LIBS)
DeterminantMPS : $(OBJ_DeterminantMPS) $(NEWMATLIB)/libnewmat.a
$(CXX) $(FLAGS) $(OPT) -o DeterminantMPS $(OBJ_DeterminantMPS) $(LIBS)
PTn : $(OBJ_PTn) $(NEWMATLIB)/libnewmat.a
$(CXX) $(FLAGS) $(OPT) -o PTn $(OBJ_PTn) $(LIBS)
RDM : $(OBJ_RDM) $(NEWMATLIB)/libnewmat.a
$(CXX) $(FLAGS) $(OPT) -o RDM $(OBJ_RDM) $(LIBS)
COEF : $(OBJ_COEF) $(NEWMATLIB)/libnewmat.a
$(CXX) $(FLAGS) $(OPT) -o COEF $(OBJ_COEF) $(LIBS)
$(NEWMATLIB)/libnewmat.a :
cd $(NEWMATLIB) && $(MAKE) -f makefile libnewmat.a
clean:
rm *.o include/*.o modules/generate_blocks/*.o modules/onepdm/*.o modules/twopdm/*.o modules/npdm/*.o $(NEWMATLIB)*.o libqcdmrg.a libqcdmrg.so $(EXECUTABLE) $(NEWMATLIB)/libnewmat.a genetic/gaopt genetic/*.o btas/lib/*.o btas/lib/libbtas.a modules/two_index_ops/*.o modules/three_index_ops/*.o modules/four_index_ops/*.o modules/ResponseTheory/*.o modules/nevpt2/*.o molcas/*.o modules/mps_nevpt/*o
find . -name "*.o" |xargs rm
check-syntax:
$(CXX) $(FLAGS) $(OPT) -o nul -S -Wall -Wextra -pedantic -fsyntax-only -Wno-variadic-macros $(CHK_SOURCES)
# DO NOT DELETE