Repository navigation
Expand file tree
/
Copy pathmakefile
More file actions
233 lines (176 loc) · 12.1 KB
/
Copy pathmakefile
File metadata and controls
233 lines (176 loc) · 12.1 KB
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
#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 #########
#specify boost include file
BOOSTINCLUDE = /opt/local/include
#specify boost and lapack-blas library locations
BOOSTLIB = -L/opt/local/lib -lboost_system -lboost_filesystem -lboost_serialization
#BOOSTLIB = -lboost_serialization -lboost_system -lboost_filesystem
LAPACKBLAS = /usr/lib/liblapack.dylib /usr/lib/libblas.dylib
# set if using BOOST version >= 1.56.0
USE_BOOST56 = no
ifeq ($(USE_BOOST56), yes)
B56 = -DBOOST_1_56_0
endif
#use these variable to set if we will use mpi or not
USE_MPI = no
USE_MKL = no
# change to icpc for Intel
CXX = icpc
MPICXX = mpiicpc
export CXX
export MPICXX
# use this variable to set if we will use integer size of 8 or not.
# molpro compilation requires I8, since their integers are long
I8_OPT = no
MOLPRO = no
DOPROF = no
# add Molcas interface to libqcdmrg.so
# molcas compilation w/ -64 option requires I8 as well
MOLCAS = no
OPENMP = no
ifeq ($(USE_MKL), yes)
MKLLIB = /opt/intel/compilers_and_libraries/linux/mkl/lib/intel64
ifeq ($(OPENMP), yes)
LAPACKBLAS = -L${MKLLIB} -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core
else
LAPACKBLAS = -L${MKLLIB} -lmkl_intel_lp64 -lmkl_sequential -lmkl_core
endif
MKLFLAGS = /opt/intel/compilers_and_libraries/linux/mkl/include
MKLOPT = -D_HAS_INTEL_MKL
else
MKLFLAGS = .
endif
RUN_UNITTEST=no
ifeq ($(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 = $(BLOCKHOME)/btas
.SUFFIXES: .C .cpp
ifeq ($(MOLPRO), yes)
MOLPRO_BLOCK= -DMOLPRO
endif
ifeq ($(MOLCAS), yes)
MOLCAS_BLOCK= -DMOLCAS
endif
FLAGS = -I${MKLFLAGS} -I$(INCLUDE1) -I$(INCLUDE2) -I$(NEWMATINCLUDE) -I$(BOOSTINCLUDE) \
-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$(HOME)/modules/mps_nevpt \
-I$(HOME)/modules/ds1_onepdm -I$(HOME)/modules/ds0_onepdm
LIBS += -L$(NEWMATLIB) -lnewmat $(BOOSTLIB) $(LAPACKBLAS)
MPI_OPT = -DSERIAL
ifeq (icpc, $(CXX))
ifeq ($(OPENMP), yes)
OPENMP_FLAGS= -openmp -D_OPENMP
endif
# Intel compiler
OPT = -DNDEBUG -O3 -funroll-loops -Werror
# OPT = -g -fPIC
ifeq ($(USE_MPI), no)
CXX = icc
endif
endif
# GNU compiler
ifeq (g++, $(CXX))
ifeq ($(OPENMP), yes)
OPENMP_FLAGS= -fopenmp #-D_OPENMP
endif
OPT = -DNDEBUG -O3 -g -funroll-loops -Werror
# OPT = -g -fPIC
endif
ifeq (clang++, $(CXX))
ifeq ($(OPENMP), yes)
OPENMP_FLAGS= -fopenmp #-D_OPENMP
endif
OPT = -DNDEBUG -g -Werror
endif
ifeq ($(DOPROF),yes)
OPT += -pg
endif
ifeq ($(USE_MPI), yes)
MPI_OPT =
MPI_LIB = -lboost_mpi -L/opt/intel/compilers_and_libraries_2016.0.109/linux/mpi/intel64/lib -lmpi
LIBS += $(MPI_LIB)
CXX = $(MPICXX)
endif
OPT += $(OPENMP_FLAGS) -DBLAS -DUSELAPACK $(MPI_OPT) $(I8) $(B56) $(MOLPRO_BLOCK) $(MOLCAS_BLOCK) -DFAST_MTP -D_HAS_CBLAS -D_HAS_INTEL_MKL ${MKLOPT} ${UNITTEST} -fPIC
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_ds = modules/ds1_onepdm/ds1_sweep.C modules/ds1_onepdm/ds1_onepdm.C modules/ds0_onepdm/ds0_sweep.C modules/ds0_onepdm/ds0_onepdm.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
#SRC_mps_nevpt = module/mps_nevpt/nevpt_Operators.C module/mps_nevpt/nevpt_op_component.C module/mps_nevpt/type1.C module/mps_nevpt/mps_nevpt.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 = 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 main.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 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_ds)
SRC_OH = 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 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_ds)
OBJ_OH= OverlapHelement.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 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_ds)
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 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_ds)
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 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) $(SRC_ds)
SRC_nevpt2 = modules/nevpt2/nevpt2.C modules/nevpt2/nevpt2_info.C modules/nevpt2/nevpt2_mpi.C \
modules/nevpt2/nevpt2_opconstruct.C modules/nevpt2/nevpt2_operators.C \
modules/nevpt2/nevpt2_pal.C modules/nevpt2/nevpt2_renormalize.C \
modules/nevpt2/nevpt2_util.C modules/nevpt2/ripdm.C modules/nevpt2/sweep_gen_nevpt2.C \
modules/nevpt2/sweep_nevpt2.C
SRC_molcas = molcas/block_calldmrg.C molcas/molpro_fcidump.C molcas/loadNpdm.C molcas/sortNpdm.C molcas/tranNpdm.C
OBJ_OH+=$(SRC_OH:.C=.o)
OBJ_CSFOH+=$(SRC_CSFOH:.C=.o)
OBJ_COEF+=$(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 $@
all : library $(EXECUTABLE) OH COEF CSFOH
ifeq ($(MOLCAS), yes)
library : libqcdmrg.a $(NEWMATLIB)/libnewmat.a libqcdmrg.so
else
library : libqcdmrg.a $(NEWMATLIB)/libnewmat.a
endif
libqcdmrg.a : $(OBJ_spin_library) $(OBJ_molcas) $(OBJ_mps_nevpt) $(NEWMATLIB)/libnewmat.a
$(AR) $(ARFLAGS) $@ $^
$(RANLIB) $@
libqcdmrg.so : $(OBJ_spin_library) $(OBJ_molcas) $(OBJ_mps_nevpt)
$(CXX) -shared -o $@ $^ $(LIBS)
$(EXECUTABLE) : $(OBJ_spin_adapted) $(NEWMATLIB)/libnewmat.a
$(CXX) $(FLAGS) $(OPT) -o $(EXECUTABLE) $(OBJ_spin_adapted) $(LIBS)
OH : $(OBJ_OH) $(NEWMATLIB)/libnewmat.a
$(CXX) $(FLAGS) $(OPT) -o OH $(OBJ_OH) $(LIBS)
CSFOH : $(OBJ_CSFOH) $(NEWMATLIB)/libnewmat.a
$(CXX) $(FLAGS) $(OPT) -o CSFOH $(OBJ_CSFOH) $(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 OH CSFOH COEF modules/ds0_onepdm/*.o modules/ds1_onepdm/*.o
# DO NOT DELETE