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DL-Find GPR Development Version #298

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DL-Find GPR Development Version #298

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5d91497
Changes for DL-Find implementing developement version of GPR
akhilshajan Aug 18, 2023
53db03c
Added necessary lapack files for DL-Find GPR implementation
akhilshajan Aug 18, 2023
795f513
Updated Cmakelist with DL-Find GPR files
akhilshajan Aug 18, 2023
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62 changes: 30 additions & 32 deletions src/CMakeLists.txt
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Original file line number Diff line number Diff line change
Expand Up @@ -55,38 +55,36 @@ set(QUICK_SUBS_SOURCES Angles.f90 copyDMat.f90 copySym.f90
oshell_denspt.f90 naive_distribute.f90 time.cpp)

set(DLFIND_MODULES_SOURCES
dlf_allocate.f90 dlf_checkpoint.f90
dlf_conint.f90 dlf_convergence.f90
dlf_coords.f90 dlf_dimer.f90
dlf_formstep.f90 dlf_global_module.f90
dlf_hdlc_constraint.f90 dlf_hdlc_hdlclib.f90
dlf_hdlc_interface.f90 dlf_hdlc_matrixlib.f90
dlf_hdlc_primitive.f90 dl_find.f90
dlfind_main_driver.f90
dlf_lbfgs.f90 dlf_linalg.f90
dlf_microiter.f90
dlf_neb.f90 dlf_parallel_opt.f90
dlf_qts.f90 dlf_scalestep.f90
dlf_serial.f90 dlf_sort.f90
dlf_stat_module.f90 dlf_svnversion.f90
dlf_task.f90 dlf_time.f90 dlf_util.f90)

set(DLFIND_MODULES_SOURCES
dlf_allocate.f90 dlf_checkpoint.f90
dlf_conint.f90 dlf_convergence.f90
dlf_coords.f90 dlf_dimer.f90
dlf_formstep.f90 dlf_global_module.f90
dlf_hdlc_constraint.f90 dlf_hdlc_hdlclib.f90
dlf_hdlc_interface.f90 dlf_hdlc_matrixlib.f90
dlf_hdlc_primitive.f90 dl_find.f90
dlfind_main_driver.f90
dlf_lbfgs.f90 dlf_linalg.f90
dlf_microiter.f90
dlf_neb.f90 dlf_parallel_opt.f90
dlf_qts.f90 dlf_scalestep.f90
dlf_serial.f90 dlf_sort.f90
dlf_stat_module.f90 dlf_svnversion.f90
dlf_task.f90 dlf_time.f90 dlf_util.f90)
dlf_allocate.f90 dlf_checkpoint.f90
dlf_cinter.f90 dlf_conint.f90
dlf_convergence.f90 dlf_coords.f90
dlf_dimer.f90 dlf_formstep.f90
dlf_geodesic.f90 dlf_global_module.f90
dlf_gpr_hdlc.f90 dlf_gprmep.f90
dlf_hdlc_constraint.f90 dlf_hdlc_hdlclib.f90
dlf_hdlc_interface.f90 dlf_hdlc_matrixlib.f90
dlf_hdlc_primitive.f90 dl_find.f90
dlfind_main_driver.f90 dlfind_quick.f90
dlf_lbfgs.f90 dlf_linalg.f90
dlf_linalg_interface_mod.f90
dlf_microiter.f90
dlf_neb.f90 dlf_oop_lbfgs.f90
dlf_parallel_opt.f90 dlf_pes.f90
dlf_qts.f90 dlf_rateaux.f90
dlf_scalestep.f90 dlf_sct.f90
dlf_serial.f90 dlf_sort.f90
dlf_stat_module.f90 dlf_svnversion.f90
dlf_task.f90 dlf_time.f90
dlf_util.f90 dlf_vpt2_freq.mod.f90
dlf_vpt2_hess_deriv.mod.f90 dlf_vpt2_intcoord.mod.f90
dlf_vpt2_main.mod.f90 dlf_vpt2_part_func.mod.f90
dlf_vpt2_project.mod.f90 dlf_vpt2_terms.mod.f90
dlf_vpt2_test_routines.mod.f90
dlf_vpt2_utility.mod.f90 fftpack5-1d.f90
gpr_extensions.f90 gpr.f90
gpr_kernels.f90 gpr_opt.f90
gpr_types.f90 kronrod.f90
nr_gamma.mod.f90 oop_clock.f90)

set(DFTD3_SOURCES
api.f90 common.f90 core.f90 pars.f90 sizes.f90)
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41 changes: 33 additions & 8 deletions src/dlfind/Makefile
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Expand Up @@ -24,19 +24,44 @@ FOR=$(FC) $(FORT_EXT_LIB_FLAGS)
#FOR=$(FC) $(FFLAGS) $(DLFIND_FLAGS)

# modules used by more than one file
OBJ_MOD = $(dlfindobjfolder)/dlf_stat_module.o $(dlfindobjfolder)/dlf_global_module.o $(dlfindobjfolder)/dlf_allocate.o $(dlfindobjfolder)/dlf_util.o \
$(dlfindobjfolder)/dlf_sort.o
OBJ_MOD = $(dlfindobjfolder)/dlf_stat_module.o $(dlfindobjfolder)/dlf_global_module.o \
$(dlfindobjfolder)/dlf_allocate.o $(dlfindobjfolder)/dlf_util.o \
$(dlfindobjfolder)/dlf_sort.o \
$(dlfindobjfolder)/gpr_types.o $(dlfindobjfolder)/gpr_kernels.o \
$(dlfindobjfolder)/dlf_oop_lbfgs.o $(dlfindobjfolder)/oop_clock.o \
$(dlfindobjfolder)/dlf_hdlc_matrixlib.o $(dlfindobjfolder)/dlf_hdlc_primitive.o \
$(dlfindobjfolder)/dlf_hdlc_constraint.o \
$(dlfindobjfolder)/dlf_checkpoint.o \
$(dlfindobjfolder)/dlf_geodesic.o $(dlfindobjfolder)/dlf_gpr_hdlc.o $(dlfindobjfolder)/gpr.o \
$(dlfindobjfolder)/gpr_opt.o $(dlfindobjfolder)/dlf_sct.o \
$(dlfindobjfolder)/dlf_cinter.o $(dlfindobjfolder)/gpr_extensions.o

# Objects that work without numerical libraries (this distinction does not hold any more)
OBJ_NOLAPACK = $(dlfindobjfolder)/dl_find.o $(dlfindobjfolder)/dlf_convergence.o $(dlfindobjfolder)/dlf_checkpoint.o $(dlfindobjfolder)/dlf_svnversion.o\
OBJ_NOLAPACK = $(dlfindobjfolder)/dl_find.o \
$(dlfindobjfolder)/dlf_time.o $(dlfindobjfolder)/dlf_gprmep.o \
$(dlfindobjfolder)/dlf_convergence.o \
$(dlfindobjfolder)/dlf_svnversion.o\
$(dlfindobjfolder)/dlf_linalg_interface_mod.o $(dlfindobjfolder)/dlf_vpt2_utility.mod.o \
$(dlfindobjfolder)/dlf_vpt2_project.mod.o $(dlfindobjfolder)/dlf_vpt2_freq.mod.o \
$(dlfindobjfolder)/dlf_vpt2_intcoord.mod.o \
$(dlfindobjfolder)/dlf_vpt2_hess_deriv.mod.o \
$(dlfindobjfolder)/nr_gamma.mod.o \
$(dlfindobjfolder)/dlf_vpt2_terms.mod.o $(dlfindobjfolder)/dlf_vpt2_part_func.mod.o \
$(dlfindobjfolder)/dlf_vpt2_main.mod.o \
$(dlfindobjfolder)/dlf_formstep.o $(dlfindobjfolder)/dlf_scalestep.o \
$(dlfindobjfolder)/dlf_lbfgs.o $(dlfindobjfolder)/dlf_time.o \
$(dlfindobjfolder)/dlf_task.o $(dlfindobjfolder)/dlf_neb.o $(dlfindobjfolder)/dlf_qts.o $(dlfindobjfolder)/dlf_dimer.o $(dlfindobjfolder)/dlf_conint.o $(dlfindobjfolder)/dlf_coords.o \
$(dlfindobjfolder)/dlf_parallel_opt.o $(dlfindobjfolder)/dlf_microiter.o
$(dlfindobjfolder)/dlf_lbfgs.o \
$(dlfindobjfolder)/dlf_task.o $(dlfindobjfolder)/dlf_neb.o \
$(dlfindobjfolder)/dlf_qts.o \
$(dlfindobjfolder)/dlf_rateaux.o \
$(dlfindobjfolder)/dlf_dimer.o $(dlfindobjfolder)/dlf_conint.o $(dlfindobjfolder)/dlf_coords.o\
$(dlfindobjfolder)/dlf_parallel_opt.o $(dlfindobjfolder)/dlf_microiter.o \
$(dlfindobjfolder)/dlf_pes.o \
$(dlfindobjfolder)/fftpack5-1d.o $(dlfindobjfolder)/kronrod.o \
$(dlfindobjfolder)/dlf_vpt2_test_routines.mod.o

# Objects that need LAPACK linked in
OBJ_LAPACK = $(dlfindobjfolder)/dlf_hdlc_matrixlib.o $(dlfindobjfolder)/dlf_hdlc_primitive.o $(dlfindobjfolder)/dlf_hdlc_constraint.o \
$(dlfindobjfolder)/dlf_hdlc_hdlclib.o $(dlfindobjfolder)/dlf_hdlc_interface.o $(dlfindobjfolder)/dlf_linalg.o
OBJ_LAPACK = $(dlfindobjfolder)/dlf_hdlc_hdlclib.o $(dlfindobjfolder)/dlf_hdlc_interface.o \
$(dlfindobjfolder)/dlf_linalg.o

OBJ = $(OBJ_NOLAPACK) $(OBJ_LAPACK)

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92 changes: 92 additions & 0 deletions src/dlfind/Makefile.tmp
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@@ -0,0 +1,92 @@
# !---------------------------------------------------------------------!
# ! Refactored by Madu Manathunga on 07/25/2020 !
# ! !
# ! Copyright (C) 2020-2021 Merz lab !
# ! Copyright (C) 2020-2021 Götz lab !
# ! !
# ! This Source Code Form is subject to the terms of the Mozilla Public !
# ! License, v. 2.0. If a copy of the MPL was not distributed with this !
# ! file, You can obtain one at http://mozilla.org/MPL/2.0/. !
# !_____________________________________________________________________!
#
# !---------------------------------------------------------------------!
# ! This Makefile builds a QUICK version from source code !
# !---------------------------------------------------------------------!

MAKEIN = ./make.in
include $(MAKEIN)

# !---------------------------------------------------------------------!
# ! Variable declarations !
# !---------------------------------------------------------------------!

FOR=$(FC) $(FORT_EXT_LIB_FLAGS)
#FOR=$(FC) $(FFLAGS) $(DLFIND_FLAGS)

# modules used by more than one file
OBJ_MOD = $(dlfindobjfolder)/dlf_stat_module.o $(dlfindobjfolder)/dlf_global_module.o \
$(dlfindobjfolder)/dlf_allocate.o $(dlfindobjfolder)/dlf_util.o \
$(dlfindobjfolder)/dlf_sort.o \
$(dlfindobjfolder)/gpr_types.o $(dlfindobjfolder)/gpr_kernels.o $(dlfindobjfolder)/gpr.o \
$(dlfindobjfolder)/gpr_opt.o $(dlfindobjfolder)/dlf_sct.o \
$(dlfindobjfolder)/dlf_cinter.o

# Objects that work without numerical libraries (this distinction does not hold any more)
OBJ_NOLAPACK = $(dlfindobjfolder)/dl_find.o $(dlfindobjfolder)/dlf_convergence.o \
$(dlfindobjfolder)/dlf_checkpoint.o $(dlfindobjfolder)/dlf_svnversion.o\
$(dlfindobjfolder)/dlf_formstep.o $(dlfindobjfolder)/dlf_scalestep.o \
$(dlfindobjfolder)/dlf_lbfgs.o $(dlfindobjfolder)/dlf_time.o \
$(dlfindobjfolder)/dlf_task.o $(dlfindobjfolder)/dlf_neb.o $(dlfindobjfolder)/dlf_geodesic.o \
$(dlfindobjfolder)/dlf_qts.o \
$(dlfindobjfolder)/dlf_rateaux.o \
$(dlfindobjfolder)/dlf_dimer.o $(dlfindobjfolder)/dlf_conint.o $(dlfindobjfolder)/dlf_coords.o\
$(dlfindobjfolder)/dlf_parallel_opt.o $(dlfindobjfolder)/dlf_microiter.o \
$(dlfindobjfolder)/dlf_pes.o \
$(dlfindobjfolder)/gpr_extensions.o $(dlfindobjfolder)/dlf_oop_lbfgs.o \
$(dlfindobjfolder)/oop_clock.o $(dlfindobjfolder)/dlf_gprmep.o \
$(dlfindobjfolder)/fftpack5-1d.o $(dlfindobjfolder)/kronrod.o \
$(dlfindobjfolder)/dlf_vpt2_main.mod.o \
$(dlfindobjfolder)/dlf_vpt2_part_func.mod.o $(dlfindobjfolder)/dlf_vpt2_terms.mod.o \
$(dlfindobjfolder)/dlf_vpt2_freq.mod.o \
$(dlfindobjfolder)/dlf_vpt2_hess_deriv.mod.o $(dlfindobjfolder)/dlf_vpt2_utility.mod.o \
$(dlfindobjfolder)/dlf_vpt2_test_routines.mod.o $(dlfindobjfolder)/nr_gamma.mod.o

# Objects that need LAPACK linked in
OBJ_LAPACK = $(dlfindobjfolder)/dlf_hdlc_matrixlib.o $(dlfindobjfolder)/dlf_hdlc_primitive.o $(dlfindobjfolder)/dlf_hdlc_constraint.o \
$(dlfindobjfolder)/dlf_hdlc_hdlclib.o $(dlfindobjfolder)/dlf_hdlc_interface.o $(dlfindobjfolder)/dlf_linalg.o \
$(dlfindobjfolder)/dlf_vpt2_project.mod.o $(dlfindobjfolder)/dlf_vpt2_intcoord.mod.o $(dlfindobjfolder)/dlf_gpr_hdlc.o

OBJ = $(OBJ_NOLAPACK) $(OBJ_LAPACK)

OBJ_MAIN = $(dlfindobjfolder)/dlfind_main_driver.o $(dlfindobjfolder)/dlf_serial.o
##OBJ_MAIN = $(dlfindobjfolder)/dlf_serial.o


# !---------------------------------------------------------------------!
# ! Build targets !
# !---------------------------------------------------------------------!

$(OBJ_MOD):$(dlfindobjfolder)/%.o:%.f90
@echo "[QUICK] FC $@"
$(VB)$(FOR) -c $< -o $@

$(OBJ):$(dlfindobjfolder)/%.o:%.f90
@echo "[QUICK] FC $@"
$(VB)$(FOR) -c $< -o $@

$(OBJ_MAIN):$(dlfindobjfolder)/%.o:%.f90
@echo "[QUICK] FC $@"
$(VB)$(FOR) -c $< -o $@

dlfind:$(OBJ_MOD) $(OBJ) $(OBJ_MAIN)
$(VB) $(ARCH) $(ARCHFLAGS) $(libfolder)/libdlfind.$(LIBEXT) $(dlfindobjfolder)/*.o
@-rm -f $(dlfindobjfolder)/dlfind_main_driver.o

# !---------------------------------------------------------------------!
# ! Cleaning targets !
# !---------------------------------------------------------------------!

.PHONY: clean

clean:
@-rm -f *.o *.a *.mod
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