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Change Makefile for the SRC_spin_library plus replace block->stackblock
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@bogdanoff
bogdanoff committed Oct 22, 2019
1 parent e174ea2 commit 78f8b13
Showing 1 changed file with 11 additions and 9 deletions.
20 changes: 11 additions & 9 deletions Makefile
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Original file line number Diff line number Diff line change
Expand Up @@ -121,15 +121,17 @@ MPI_OPT = -DSERIAL

ifeq (icpc, $(CXX))
ifeq ($(OPENMP), yes)
OPENMP_FLAGS= -openmp
OPENMP_FLAGS= -qopenmp
#ifeq ($(USE_MPI), yes)
#OPENMP_FLAGS += -lmpi_mt
#endif
endif
# Intel compiler
OPT = -DNDEBUG -O2 -g -funroll-loops #-ipo
# OPT = -g
ifeq ($(USE_MPI), no)
# OPT = -g
# # Useful option to 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
Expand Down Expand Up @@ -190,19 +192,19 @@ 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_spinblock_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_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_spinblock_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_spinblock_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_spinblock_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_spinblock_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 = modules/ResponseTheory/sweepResponse.C modules/ResponseTheory/sweepCompress.C fciqmchelper.C pario.C dmrg.C fiedler.C least_squares.C sweep_mps.C set_spinblock_components.C linear.C readinput.C save_load_block.C timer.C SpinQuantum.C Symmetry.C input.C hfOccGenerator.C Schedule.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_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 \
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