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Makefile
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#-*- makefile -*-
#
# ParaGauss, a program package for high-performance computations of
# molecular systems
#
# Copyright (C) 2014 T. Belling, T. Grauschopf, S. Krüger,
# F. Nörtemann, M. Staufer, M. Mayer, V. A. Nasluzov, U. Birkenheuer,
# A. Hu, A. V. Matveev, A. V. Shor, M. S. K. Fuchs-Rohr, K. M. Neyman,
# D. I. Ganyushin, T. Kerdcharoen, A. Woiterski, A. B. Gordienko,
# S. Majumder, M. H. i Rotllant, R. Ramakrishnan, G. Dixit,
# A. Nikodem, T. Soini, M. Roderus, N. Rösch
#
# This program is free software; you can redistribute it and/or modify
# it under the terms of the GNU General Public License version 2 as
# published by the Free Software Foundation [1].
#
# This program is distributed in the hope that it will be useful, but
# WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
# General Public License for more details.
#
# [1] http://www.gnu.org/licenses/gpl-2.0.html
#
# Please see the accompanying LICENSE file for further information.
#
# Makefile for new ttfs (lcgto), Thomas Belling 2/95
#
# AM, 31.01.2004:
#
# 1) Before build, find suitable settings in
#
# ./make/*.mk
#
# directory. Either copy, or create a symbolic link:
#
# machine.mk -> make/HOST.mk
#
# 2) Build the rest:
#
# make -r
#
# Parallel make also works:
#
# make -srkjN
#
# where N is the maximum job number (any if omitted). Hint: some
# compilers require licences to run every instance (regatta).
#
# The dependencies are build automatically, but they are not checked
# for loops, you may issue
#
# make chkdepend
#
# to do that from time to time.
#
# Set default to ``build'' in order not to overwrite executables in
# the installation directory. Then you'll need to issue ``make
# install'' manually
default: build
# Version as printed in the legal header (and as part of the file
# name, occasionally):
MAJOR = 3
MINOR = .2
# Maintenance number OR branch abbreviation (e.g. your initials):
EXTRA = .1
# Change or increment this:
BUILD = $(shell date +%Y%m%d)
VERS = V$(MAJOR)$(MINOR)$(EXTRA)-$(BUILD)
#
# The *printed* version of ParaGauss. Use no spaces, or you will deal
# with shell-escape sequences:
#
paragauss_vers = $(VERS)
# compile optimizer into PG:
WITH_OPTIMIZER = 1
#
# Guile is a Scheme implementation intended as a GNU extension language:
#
WITH_GUILE = 1
#
# Use memlog facility:
#
WITH_MEMLOG = 0
# yet another integral package
WITH_SHGI = 1
# use new integral implementation
NEW_INTEGRALS = 1
# compile 2nd derivatives (req NEW_INTEGRALS):
WITH_SECDER = 1
#
# Use parallel eigensolver with scheduling (called from
# eigen_data_module.f90). If you want to use this function, please
# make sure that a correct cost function for your machine is provied.
# To see how to generate a cost function, please read
# schedeig/se_runrec/README. When set, WITH_SCHEDEIG Overrides
# WITH_MATRIX_PARALLEL for eigensolver (see #ifdefs in
# eigen_data_module.f90):
#
WITH_SCHEDEIG = 0
#
# Use PBLAS, ScaLAPACK for relativistic transformation of the
# hamiltonian in pre-SCF (relgrads.f90) and the solver for the
# generalized eigenvalue problem (eigen_data_module.f90). The
# eigensolver option is overriden by WITH_SCHEDEIG = 1:
#
WITH_MATRIX_PARALLEL = 0
#
# Compile EPE into PG:
#
WITH_EPE = 1
NEW_EPE = 1
ifeq ($(WITH_EPE),0)
NEW_EPE = 0
endif
#
# Compile solvation into PG:
#
WITH_SOLV = 1
#
# If you want to use 2nd derivatives within solvation part. That is
# just temporary, as now solvation cannot run with
# "no_cpks_coul_grads" variant. The bug will be fixed a bit later. On
# the other hand, without this switch set allocation of the 3-center
# gradients will become a bottleneck:
#
no_cpks_coul_grads=1
#
# Compile Molecular Mechanics into PG:
#
WITH_MOLMECH = 1
#
# Compile Effective Fragment Potential method into PG:
#
WITH_EFP = 0
ifeq ($(WITH_MOLMECH),0)
WITH_EFP = 0
endif
#
# Compile response module into PG:
#
WITH_RESPONSE = 1
#
# Compile GTEN and HFCC module into PG:
#
WITH_GTENSOR = 1
#
# Core density intended for use with pseudopotentials (incomplete):
#
WITH_CORE_DENS = 1
#
# For debug use CCP DFT repository:
#
WITH_LIBDFTAUTO = 0
#
# Use eri4c library for 4-center integrals:
#
WITH_ERI4C = 0
#
# Use DFT+U and DFT+Umol:
#
WITH_DFTPU = 0
#
# Compile the old (pre-hitachi) input pre-processing:
#
WITH_OLD_INPUT = 1
#
# If checks for NaNs and Infs are available:
#
WITH_ISNAN = 1
#
# Read/write scfcontrol file for interactive control of convergence
# parameters:
#
WITH_SCFCONTROL = 0
#
# Compile experimental code:
#
WITH_EXPERIMENTAL = 0
#
#
# BGY3D is linked in just as any other library. It is not the
# responsibility of (this) Make to assemble the library. So beware of
# version incompatibilities:
#
WITH_BGY3D = 0
#
# Any of these require ScaLAPACK and BLACS libraries:
#
ifeq ($(WITH_SCHEDEIG),1)
WITH_SCALAPACK = 1
endif
ifeq ($(WITH_MATRIX_PARALLEL),1)
WITH_SCALAPACK = 1
endif
#
# Include path for FORTRAN files/module search path will contain these
# directoris unconditionally, first those relative to the $(BASEDIR).
# $(COMMDIR) is set in machine.mk depending on the build type. The
# list will be augmented, according to the options set above:
#
dirs = modules \
$(COMMDIR) \
epe_dir \
solvation \
effect_frag_poten \
molmech \
molmech/solvation \
external_centers \
elec_pot_and_field \
optimizer \
lapack \
gaussq \
cpks \
autodiff \
libdftauto \
punchfile
# misc options (debug_targets) here:
-include misc.mk
#### Machine-dependent stuff here:
include machine.mk
machine.mk:
@echo -e \
"\n=============================================" \
"\n=== YOU SEEM TO HAVE FORGOTTEN TO CREATE ===" \
"\n=== A LINK: ln -s make/HOST.mk machine.mk ===" \
"\n=============================================" \
"\n"
@false
# for makedependent: OBJS MODOBJS EISOBJS COMMOBJS
#### OBJECTS ####
libttfs_callcomm.a += \
assert_failed.o \
trace_hook.o \
chargefit.o \
error_handler.o \
elec_pot_and_field/field_calculate.o \
integral_calc_quad_2cff.o \
integral_calc_quad_2cob3c.o \
integral_calc_quad_dipole.o \
modules/integral_calc_quad_module.o \
integral_interrupt_2cob3c.o \
integral_main_2cff.o \
integral_main_2cob3c.o \
integral_main_dipole.o \
integral_setup_2cff.o \
integral_setup_2cob3c.o \
integral_setup_dipole.o \
integral_setup.o \
integral_shutdown_2cob3c.o \
integral_shutdown.o \
main_gradient.o \
main_integral.o \
main_master.o \
modules/paragauss.o \
main.o \
main_scf.o \
main_slave.o \
elec_pot_and_field/potential_calculate.o \
write_input.o \
modules/initialization.o \
modules/back_trafo_module.o \
modules/bounds_module.o \
modules/casc_logic_module.o \
modules/clebsch_gordan.o \
modules/density_data_module.o \
modules/eigen_data_module.o \
elec_pot_and_field/elec_static_field_module.o \
modules/filename_module.o \
modules/fit_coeff_module.o \
modules/gradient_data_module.o \
modules/grid_module.o \
modules/ham_calc_module.o \
modules/int_distribute_module.o \
modules/integralpar_module.o \
modules/int_send_2cff_module.o \
modules/int_send_2cob3c_module.o \
modules/int_send_2cob3c_spor_module.o \
modules/int_send_2cob3c_spor.o \
modules/int_send_aux_module.o \
modules/int_send_dipole_module.o \
modules/machineparameters_module.o \
modules/occupied_levels_module.o \
modules/operations_module.o \
modules/options_module.o \
modules/orbital_plot_module.o \
tddft/nto_plot_module.o \
modules/orbitalprojection_module.o \
modules/output_module.o \
modules/pert_coeff_module.o \
external_centers/pointcharge_module.o \
external_centers/point_dqo_module.o \
external_centers/induced_dipoles_module.o \
external_centers/calc_id_module.o \
modules/post_scf_module.o \
elec_pot_and_field/potential_calc_module.o \
elec_pot_and_field/potential_module.o \
modules/prepare_integralfiles_module.o \
modules/prescf_module.o \
modules/properties_module.o \
modules/quadrupel_fname.o \
modules/quadrupel_module.o \
modules/reltrafo.o \
modules/relgrads.o \
modules/relgrads_store.o \
solvation/solv_cavity_module.o \
solvation/solv_electrostat_module.o \
modules/symm_adapt_module.o \
modules/symm_adapt_xpack.o \
modules/symmetry_data_module.o \
modules/time_module.o \
modules/timer_module.o \
modules/unique_atom_methods.o \
modules/virtual_levels_module.o \
modules/xcfit_hamiltonian.o \
modules/xc_hamiltonian.o \
modules/xcmda_hamiltonian.o \
modules/xpack.o \
modules/back_trafo_tapes.o \
modules/pseudo_potential_module.o
libttfs_dontcallcomm.a += \
gengrp.o \
solvation/grad_solv_calculate.o \
integral_trafo.o \
lapack/f77_blas.o \
lapack/f77_lapack.o \
lapack/f77_scalapack.o \
main_dipole.o \
modules/symmetry.o \
precision_check.o \
read_input.o \
autodiff/becke_step_func.o \
modules/atoms_data_module.o \
modules/baerends_module.o \
modules/becke_perdew_module.o \
modules/bessel_module.o \
modules/calc3c_switches.o \
modules/contraction_module.o \
modules/convergence_module.o \
modules/datatype.o \
modules/density_calc_module.o \
modules/density_calc_cpks.o \
modules/dimensions.o \
modules/dipole_module.o \
modules/dip_prim_module.o \
solvation/build_mol_surfaces.o \
solvation/energy_and_grad_of_cavity.o \
solvation/disp_rep_wrap.o \
solvation/polyhedron_module.o \
solvation/solv_charge_mixing_module.o \
solvation/disp_rep_module.o \
solvation/help_cavity_module.o \
solvation/solv_2nd_deriv_module.o \
solvation/cavity_image_module.o \
modules/echo_input_module.o \
modules/efield_module.o \
modules/efm_decl.o \
modules/efm_module.o \
modules/energy_calc_module.o \
modules/error_module.o \
modules/fermi_module.o \
modules/fitcontract_2c_grad_module.o \
modules/fitcontract_2c_module.o \
modules/fitcontract_module.o \
modules/fit_trafo_module.o \
modules/fit_trafo_tapes.o \
modules/frag_orb_analysis_module.o \
modules/gamma_module.o \
modules/gradient_2c_fit_ch_module.o \
modules/group_module.o \
modules/hamiltonian_module.o \
modules/init_module.o \
modules/input_module.o \
modules/int_data_2cff_module.o \
modules/int_data_2cob3c_module.o \
modules/int_data_dipole_module.o \
modules/integerstack_module.o \
modules/integral_2c_fit_ch_module.o \
modules/integral_2c_fit_xc_module.o \
modules/istore.o \
modules/integralstore_module.o \
modules/interfaces.o \
modules/io.o \
modules/iounitadmin_module.o \
modules/linsys_module.o \
modules/ll_calculate_grads_module.o \
modules/mat_charge_module.o \
modules/math_module.o \
modules/matrix_check.o \
modules/matrix_eigenval.o \
modules/matrix_linsolve.o \
modules/matrix_matmult.o \
modules/matrix_methods.o \
modules/matrix_functions.o \
modules/matrix_module.o \
modules/matrix_sparse.o \
modules/matrix_types.o \
modules/matrix_xpack.o \
modules/mixing_module.o \
modules/msgtag_module.o \
modules/occupation_module.o \
modules/orbital_module.o \
modules/orbitalstore_module.o \
modules/overlap_module.o \
modules/pairs_module.o \
modules/pbe_ggcxc_module.o \
modules/perdew_wang_module.o \
modules/population_module.o \
modules/print_module.o \
modules/pw_ldac_module.o \
modules/quadrupelstore_module.o \
modules/readwriteblocked_module.o \
modules/rspace_plot.o \
modules/solhrules_module.o \
modules/solid_harmonics_module.o \
modules/spectrum_module.o \
modules/spin_orbit_module.o \
modules/strings.o \
modules/prim_int_store.o \
modules/symm_adapt_int.o \
modules/symm_adapt_struct.o \
modules/symmetry_element.o \
modules/symm_module.o \
modules/symm_positions.o \
modules/type_module.o \
modules/uatom_symmadapt.o \
modules/unique_atom_module.o \
modules/vwnc.o \
modules/xc_cntrl.o \
modules/xc_ham_trafo.o \
optimizer/eigensolver.o \
optimizer/gxfile.o \
modules/s2_expect.o \
modules/relxc.o \
modules/hcth.o \
modules/debug.o \
modules/xc_func.o \
modules/exchange.o \
modules/vdw_dft.o \
modules/cpksdervs_matrices.o \
modules/ch_response_module.o \
modules/diis_fock_module.o \
modules/gga_response_module.o \
modules/m06.o \
modules/lyp.o \
modules/vsxc_mgga_module.o \
modules/tpss_mgga_module.o \
modules/tpss.o \
modules/pbe_gga_module.o \
modules/pw_lda.o
libttfs_data.a = \
optimizer/atom_data_module.o \
modules/constants.o \
gaussq/gaussq_data.o
libttfs_pun.a = punchfile/punchfile.o
libttfs_epe.a = \
main_epe_block.o \
symm_epe.o \
symm_ewpc_gen.o \
epe_dir/lin_search_epe.o \
epe_dir/epe_driver.o \
epe_dir/epe_lattice_optimization.o \
epe_dir/main_epe_module.o \
epe_dir/atoms_parameters_module.o \
epe_dir/culon_module.o \
epe_dir/epecom_module.o \
epe_dir/epepar_module.o \
epe_dir/epe_pg_module.o \
epe_dir/epe_pot_module.o \
epe_dir/minepe_module.o \
epe_dir/mol_module.o \
epe_dir/str_module.o \
modules/epe_module.o \
modules/ewaldpc_module.o
ifeq ($(NEW_EPE),1)
libttfs_epe.a += \
epe_dir/read_epeinput.o \
epe_dir/qm_epe_interface_module.o
endif
ifeq ($(NEW_EPE),0)
libttfs_epe.a += \
epe_dir/read_epe_input.o
endif
libttfs_efp.a = \
effect_frag_poten/efp_data_module.o \
effect_frag_poten/efp_module.o \
effect_frag_poten/efp_efp_module.o \
effect_frag_poten/efp_polar_module.o \
effect_frag_poten/efp_rep_module.o \
effect_frag_poten/efp_only_opt_module.o \
effect_frag_poten/efp_solv_module.o \
effect_frag_poten/efp_solv_grad_module.o
libttfs_molmech.a = \
molmech/qmmm_interface_module.o \
molmech/string_qmmm_module.o \
molmech/qmmm1_interface_module.o \
molmech/inp_out_module.o \
molmech/tasks_main_options_module.o \
molmech/common_data_module.o \
molmech/species_module.o \
molmech/element_data_module.o \
molmech/n_body_lists_module.o \
molmech/potentials_module.o \
molmech/energy_and_forces_module.o \
molmech/covalent_module.o \
molmech/van_der_waals_module.o \
molmech/coulomb_module.o \
molmech/calc_energy_module.o \
molmech/hess_and_opt_module.o \
molmech/read_molmech_input.o \
molmech/slab_module.o \
molmech/ewald2d_module.o \
molmech/ewald_module.o \
molmech/molmech_msgtag_module.o \
molmech/molmech_slave_module.o \
molmech/mm_timer_module.o \
molmech/external_field_module.o \
molmech/pc_array_module.o \
molmech/solvation/vdwcm_module.o \
molmech/solvation/cavity_module.o \
molmech/solvation/solv_elec_stat_module.o \
molmech/solvation/ewald_solv_module.o \
molmech/solvation/energy_and_grad_of_cavity_mm.o \
molmech/solvation/disp_rep_wrap_mm.o \
molmech/solvation/calc_solv_eff.o \
molmech/main_molmech.o
libttfs_opt.a = optimizer/opt_data_module.o \
optimizer/hesse_module.o \
optimizer/coordinates_module.o \
optimizer/coortype_module.o \
optimizer/frequency_module.o \
optimizer/geo_operations_module.o \
optimizer/ts_module.o \
optimizer/valence_coord_module.o \
optimizer/step_module.o \
optimizer/line_search_module.o \
optimizer/gradient_module.o \
optimizer/slspar_module.o \
optimizer/allocopt_module.o \
optimizer/optimizer.o \
optimizer/vff_hessian.o \
optimizer/thermodyn_prop_module.o \
libttfs_shgi.a = shgi/shgi.o \
shgi/shgi_cntrl.o \
shgi/shgi_common.o \
shgi/shgi_utils.o \
shgi/shgi_dnf.o \
shgi/shgi_rad.o \
shgi/shgi_shr.o \
shgi/shgi_ang.o \
shgi/shgi_ab.o \
shgi/shgi_sym.o \
shgi/shgi_pseudo.o \
shgi/shgi_relfit.o \
shgi/shgi_relnuc.o \
shgi/shgi_pcm.o \
shgi/shgi_slv.o \
shgi/shgi_ep_ef.o \
shgi/shgi_adkh.o \
shgi/shgi_ext_c.o \
shgi/shgi_dip.o \
libttfs_resp.a = \
modules/response_module.o \
modules/int_send_2c_resp.o \
modules/int_send_3c_resp.o \
modules/noRI_module.o \
tddft/dvdson_module.o \
tddft/eigensolve_module.o \
tddft/global_module.o \
tddft/read_module.o \
tddft/eigenblock_module.o \
tddft/linalg_module.o \
tddft/phys_param_module.o \
tddft/result_module.o \
tddft/init_tddft_module.o \
tddft/tddft_diag.o \
tddft/resp_util_module.o \
tddft/resp_dipole_module.o \
modules/int_resp_module.o \
tddft/lan_solve_module.o \
tddft/laso/dilaso.o\
tddft/laso/dippla.o\
tddft/laso/diwla.o\
tddft/laso/dlabax.o\
tddft/laso/dlabcm.o\
tddft/laso/dlabfc.o\
tddft/laso/dlaeig.o\
tddft/laso/dlager.o\
tddft/laso/dlaran.o\
tddft/laso/dmvpc.o\
tddft/laso/dnlaso.o\
tddft/laso/dnppla.o\
tddft/laso/dortqr.o\
tddft/laso/dvsort.o\
tddft/laso/urand.o\
tddft/nto_module.o\
cpks/cpks_grid_utils.o
libttfs_gten.a = \
modules/gtensor_module.o \
modules/hfc_module.o \
ll_calculate_dipoleg.o \
ll_calculate_hfc.o
libttfs_secder.a = \
cpks_g4constructs.o \
cpks/cpks_common.o \
cpks/cpks_utils.o \
calc_cpks_gvec.o \
calc_cpksQai.o \
calc_cpks_h1imp.o
ifeq ($(WITH_SCHEDEIG),1)
dirs += schedeig
FPPOPTIONS += -DWITH_SCHEDEIG
libttfs_callcomm.a += \
schedeig/se_eigen_module.o \
schedeig/se_scheduling_module.o \
schedeig/se_timefunction_module.o
endif
ifeq ($(WITH_MATRIX_PARALLEL),1)
FPPOPTIONS += -DWITH_MATRIX_PARALLEL
libttfs_callcomm.a += \
modules/matrix_parallel.o
endif
ifeq ($(NEW_INTEGRALS),1)
libttfs_dontcallcomm.a += \
calc_3center.o \
calc_radial_r2.o \
calc_radial_3cGa.o \
calc_radial_3cSA.o \
calc_radial_nucp.o \
calc_radial_nucGa.o \
calc_radial_potG.o \
modules/calc_3center_module.o \
calc_3c_colc_setup.o \
calc_3c_codervs_setup.o \
calc_3c_fitcontract.o \
FPPOPTIONS += -DNEW_INTEGRALS
else
libttfs_dontcallcomm.a += \
ss_calculate_grads.o \
ls_calculate_grads.o \
ll_calculate_grads.o \
modules/ls_calculate_grads_module.o
endif
ifeq ($(WITH_ERI4C),1)
libttfs_callcomm.a += \
eri/eri_main.o \
eri/eri_block.o \
eri/eri_schedule.o \
eri/eri_conversion.o \
modules/direct_scf.o
libttfs_dontcallcomm.a += \
eri/eri_types.o \
eri/eri_auxiliary.o \
FPPOPTIONS += -DWITH_ERI4C
endif
ifeq ($(WITH_MEMLOG),1)
libttfs_dontcallcomm.a += modules/memlog_module.o
FPPOPTIONS += -DWITH_MEMLOG
endif
ifeq ($(WITH_OLD_INPUT),1)
FPPOPTIONS += -DWITH_OLD_INPUT
endif
ifeq ($(WITH_ISNAN),1)
FPPOPTIONS += -DWITH_ISNAN
FPPOPTIONS += -DWITH_ISINF
endif
#
# COMMOBJS/COMMCOBJS for communication (message passing):
#
# less if serial:
COMMOBJS = $(COMMDIR)/comm.o \
$(COMMDIR)/comm_module.o \
$(COMMDIR)/commpack_module.o \
$(if $(serial),,\
$(COMMDIR)/commparameter_module.o \
)
# nothing if serial:
COMMCOBJS = $(if $(serial),,\
$(COMMCDIR)/mpi_comm.o \
$(COMMCDIR)/mpipack.o \
$(COMMCDIR)/comm_variables.o \
$(COMMCDIR)/errout.o \
)
EISOBJS = eis/ch.o \
eis/htribk.o \
eis/htridi.o \
eis/rebak.o \
eis/reduc.o \
eis/rs.o \
eis/rsg.o \
eis/scopy.o \
eis/sscal.o \
eis/tql2.o \
eis/tqlrat.o \
eis/tred1.o \
eis/tred2.o
DOCFILES = $(OBJS:.o=.doc) $(MODOBJS:.o=.doc)
# f90objs = $(OBJS) $(MODOBJS) $(EISOBJS) $(COMMOBJS)
f90objs = \
$(libttfs_callcomm.a) \
$(libttfs_dontcallcomm.a) \
$(libttfs_pun.a) \
$(libttfs_data.a) \
$(libttfs_pun.a) \
$(COMMOBJS) \
$(EISOBJS)
ttfs_libs = \
libttfs_comm.a \
libttfs_commc.a \
libttfs_eis.a \
libttfs_callcomm.a \
libttfs_dontcallcomm.a \
libttfs_data.a \
libttfs_pun.a
ifeq ($(WITH_OPTIMIZER),1)
ttfs_libs += libttfs_opt.a
extra_ttfs_libflags += -lttfs_opt
f90objs += $(libttfs_opt.a)
FPPOPTIONS += -DWITH_OPTIMIZER
endif
ifeq ($(WITH_EPE),1)
ttfs_libs += libttfs_epe.a
extra_ttfs_libflags += -lttfs_epe
f90objs += $(libttfs_epe.a)
FPPOPTIONS += -DWITH_EPE
ifeq ($(WITH_MOLMECH),0)
# FIXME: molmech/inp_out_module is used also in epe,
# so append it in case MOLMECH happens to be
# disabled
f90objs += molmech/inp_out_module.o
libttfs_epe.a += molmech/inp_out_module.o
endif
endif
ifeq ($(NEW_EPE),1)
FPPOPTIONS += -DNEW_EPE
endif
ifeq ($(no_cpks_coul_grads),1)
FPPOPTIONS += -Dno_cpks_coul_grads
endif
ifeq ($(WITH_EFP),1)
ttfs_libs += libttfs_efp.a
extra_ttfs_libflags += -lttfs_efp
f90objs += $(libttfs_efp.a)
FPPOPTIONS += -DWITH_EFP
endif
ifeq ($(WITH_MOLMECH),1)
ttfs_libs += libttfs_molmech.a
extra_ttfs_libflags += -lttfs_molmech -lttfs_callcomm
f90objs += $(libttfs_molmech.a)
FPPOPTIONS += -DWITH_MOLMECH
endif
ifeq ($(WITH_SHGI),1)
dirs += shgi
ttfs_libs += libttfs_shgi.a
extra_ttfs_libflags += -lttfs_shgi
f90objs += $(libttfs_shgi.a)
FPPOPTIONS += -DWITH_SHGI
endif
ifeq ($(WITH_RESPONSE),1)
dirs += tddft
ttfs_libs += libttfs_resp.a
extra_ttfs_libflags += -lttfs_resp
f90objs += $(libttfs_resp.a)
FPPOPTIONS += -DWITH_RESPONSE
endif
ifeq ($(WITH_GTENSOR),1)
ttfs_libs += libttfs_gten.a
extra_ttfs_libflags += -lttfs_gten
f90objs += $(libttfs_gten.a)
FPPOPTIONS += -DWITH_GTENSOR
endif
ifeq ($(WITH_CORE_DENS),1)
FPPOPTIONS += -DWITH_CORE_DENS
endif
ifeq ($(WITH_SECDER),1)
ifeq ($(NEW_INTEGRALS),0)
$(error WITH_SECDER requires NEW_INTEGRALS )
endif
ttfs_libs += libttfs_secder.a
extra_ttfs_libflags += -lttfs_secder
f90objs += $(libttfs_secder.a)
FPPOPTIONS += -DWITH_SECDER
ifeq ($(WITH_EXPERIMENTAL),1)
experimental_objs = \
cpks/cpks_grid_utils.o \
cpks/cpks_xc_resp.o \
cpks/cpks_dens_calc.o
libttfs_secder.a += $(experimental_objs)
f90objs += $(experimental_objs)
FPPOPTIONS += -DWITH_EXPERIMENTAL
endif
ifeq ($(WITH_SCFCONTROL),1)
FPPOPTIONS += -DWITH_SCFCONTROL
endif
endif
# # # # # # # # # # # # # LIBDFTAUTO SECTION # # # # # # # # # # # # #
ifeq ($(WITH_LIBDFTAUTO),1)
ttfs_libs += libdftauto/libdftauto.a
extra_ttfs_libflags += -L./libdftauto -ldftauto
FPPOPTIONS += -DWITH_LIBDFTAUTO
FORCE:
libdftauto/libdftauto.a: FORCE
$(MAKE) -C libdftauto
libdftauto_clean:
$(MAKE) -C libdftauto clean
clean += libdftauto_clean
endif
# # # # # # # # # # # # # AUTODIFF SECTION # # # # # # # # # # # # # #
#
# Makefile for the AD lib, set $(AD) before include, This defines
# $(libad.a) target among ather things:
#
AD = ./autodiff
include $(AD)/module.mk
#
# These are supposed to be the list of dependencies, and linker
# options, respectively:
#
ttfs_libs += $(libad.a)
extra_ttfs_libflags += -L$(AD) -lad
# # # # # # # # # # Dynamic Load Balancing (DLB) # # # # # # # # # # #
#
# Makefile for the DLB lib, set $(DLB) before include, This defines
# $(libdlb.a) target among ather things:
#
DLB = ./dlb
include $(DLB)/module.mk
#
# These are supposed to be the list of dependencies, and linker
# options, respectively:
#
dirs += $(DLB)
ttfs_libs += $(libdlb.a)
extra_ttfs_libflags += -L$(DLB) -ldlb
# # # # # Electron Repulsion Integrals on 4 Center (ERI4C) # # # # # #
ifeq ($(WITH_ERI4C),1)
ERI4C = ./eri4c
include $(ERI4C)/module.mk
f90objs += $(ERI4C-iface)
dirs += $(ERI4C)
ttfs_libs += $(liberi4c.a)
ttfs_liberi4c += -L$(ERI4C) -leri4c
endif
# # # # # Electron Repulsion Integrals on 4 Center (ERI4C) # # # # # #
ifeq ($(WITH_DFTPU),1)
f90objs += modules/dft_plus_u_module.o
FPPOPTIONS += -DWITH_DFTPU
endif
# # # # # # # # # # # # GUILE SECTION # # # # # # # # # # # # # # # #
#
# Set WITH_GUILE = 1 to build a parallel Scheme interpreter "guile-qm"
# capable of running QM calculations with PG:
#
ifeq ($(WITH_GUILE),0)
main_objs = ./main.o
else
#
# Makefile for the Guile interface, set $(GUILE) before include, This
# defines $(libguile-comm.a) and $(guile-qm.o) targets among ather
# things:
#
GUILE = ./guile
include $(GUILE)/module.mk
#
# $(guile-qm.o) contais main() function. FIXME: because of a single
# fortran object we do not introduce another group/lib, just append
# scheme.o here:
#
main_objs = $(guile-qm.o) modules/scheme.o
exe = guile-qm
f90objs += modules/scheme.o
dirs += $(GUILE)
ttfs_libs += $(libguile-comm.a)
extra_ttfs_libflags += -L$(GUILE) -lguile-comm
FPPOPTIONS += -DWITH_GUILE
#
# Two more target to build. These scripts need to know the path to
# "bindir" and/or "pkgdatadir". Inline relevant paths:
#
scripts = runqm baslib/bin/qm-find-basis
build: $(scripts)
runqm: guile/runqm.scm
baslib/bin/qm-find-basis: baslib/bin/qm-find-basis.scm
$(scripts):
sed -e 's|@bindir[@]|$(BASEDIR)|g' -e 's|@pkgdatadir[@]|$(BASEDIR)|g' $(^) > $(@)
chmod +x $(@)
endif
# # # # # # # # # # # # BGY3D SECTION # # # # # # # # # # # # # # # #
ifeq ($(WITH_BGY3D),1)
FPPOPTIONS += -DWITH_BGY3D
libttfs_callcomm.a += modules/bgy3d.o
endif
# # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # #
#
# A large chunk of dependancies is historically included from there:
#
include Make.rules
##### PRIVATE LIBS #####