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quantum-espresso/upflib/Makefile

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First compiling version of QE with initial "pseudolib" in upflib/. Most of the changes consist in small updates to Makefile and make.depend and in the replacement of module "parameters" with "upf_params" whenever variables lmaxx and lqmax are USEd. Routine "read_pseudo" moved back to Modules/; "simpsn" moved to upflib/; a copy of "matches" temporarily added to upflib/ Note that everything compiles (except EPW) but nothing has been tested yet!
2020-04-26 03:13:15 +08:00
# Makefile for upflib
include ../make.inc
QEMODS = libupf.a
Dependency of upflib upon devxlib It must be explicitly listed in the Makefile of upflib or else gfortran fails.
2021-03-02 14:46:03 +08:00
MODFLAGS= $(MOD_FLAG)../UtilXlib $(MOD_FLAG)../external/devxlib/src
First compiling version of QE with initial "pseudolib" in upflib/. Most of the changes consist in small updates to Makefile and make.depend and in the replacement of module "parameters" with "upf_params" whenever variables lmaxx and lqmax are USEd. Routine "read_pseudo" moved back to Modules/; "simpsn" moved to upflib/; a copy of "matches" temporarily added to upflib/ Note that everything compiles (except EPW) but nothing has been tested yet!
2020-04-26 03:13:15 +08:00
# list of modules
OBJS= \
atom.o \
atomic_number.o \
more files related to PP moved from PW/src to upflib
2021-02-15 17:09:20 +08:00
dqvan2.o \
First compiling version of QE with initial "pseudolib" in upflib/. Most of the changes consist in small updates to Makefile and make.depend and in the replacement of module "parameters" with "upf_params" whenever variables lmaxx and lqmax are USEd. Routine "read_pseudo" moved back to Modules/; "simpsn" moved to upflib/; a copy of "matches" temporarily added to upflib/ Note that everything compiles (except EPW) but nothing has been tested yet!
2020-04-26 03:13:15 +08:00
gth.o \
init_us_0.f90 and init_us_b0.f90 disentangled and moved to upflib.
2021-01-16 06:41:27 +08:00
init_us_0.o \
init_us_b0.o \
init_us_1 moved to upflib
2021-01-16 08:07:21 +08:00
init_us_1.o \
init_at_1 moved to upflib (same strategy as for init_us_1).
2021-01-18 06:05:14 +08:00
init_at_1.o \
init_us_2*f90 moved to upflib and called via a wrapper in PW/src. Module recvec updated with gpu variables taken from recvec_gpu.
2021-02-18 02:56:30 +08:00
init_us_2_base.o \
Interpolation of radial atomic wavefunction moved into subroutines interpol_at_wfc.f90 and interpol_at_wfc_gpu.f90
2021-02-09 05:06:16 +08:00
interp_at_wfc.o \
init_us_1 moved to upflib
2021-01-16 08:07:21 +08:00
paw_variables.o \
First compiling version of QE with initial "pseudolib" in upflib/. Most of the changes consist in small updates to Makefile and make.depend and in the replacement of module "parameters" with "upf_params" whenever variables lmaxx and lqmax are USEd. Routine "read_pseudo" moved back to Modules/; "simpsn" moved to upflib/; a copy of "matches" temporarily added to upflib/ Note that everything compiles (except EPW) but nothing has been tested yet!
2020-04-26 03:13:15 +08:00
pseudo_types.o \
init_us_1 moved to upflib
2021-01-16 08:07:21 +08:00
qvan2.o \
First compiling version of QE with initial "pseudolib" in upflib/. Most of the changes consist in small updates to Makefile and make.depend and in the replacement of module "parameters" with "upf_params" whenever variables lmaxx and lqmax are USEd. Routine "read_pseudo" moved back to Modules/; "simpsn" moved to upflib/; a copy of "matches" temporarily added to upflib/ Note that everything compiles (except EPW) but nothing has been tested yet!
2020-04-26 03:13:15 +08:00
radial_grids.o \
read_cpmd.o \
read_fhi.o \
read_ncpp.o \
Routine read_ps, used only for conversion, extracted from module upf_mod (that can thus be reused for more useful pourposes) and renamed.
2021-03-04 05:12:24 +08:00
read_ps.o \
WIP: FoX replacement for pseudo-lib
2020-06-03 18:54:30 +08:00
read_upf_new.o \
First compiling version of QE with initial "pseudolib" in upflib/. Most of the changes consist in small updates to Makefile and make.depend and in the replacement of module "parameters" with "upf_params" whenever variables lmaxx and lqmax are USEd. Routine "read_pseudo" moved back to Modules/; "simpsn" moved to upflib/; a copy of "matches" temporarily added to upflib/ Note that everything compiles (except EPW) but nothing has been tested yet!
2020-04-26 03:13:15 +08:00
read_upf_v1.o \
read_uspp.o \
Functions sph_ind and spinor moved to upflib Removes circular dependency between upflib and PW/src Ideally these functions should go into upf_spinorb module
2021-04-03 23:25:15 +08:00
spinor.o \
sph_ind.o \
More circular dependencies: sph_bes
2021-04-03 23:51:18 +08:00
sph_bes.o \
First compiling version of QE with initial "pseudolib" in upflib/. Most of the changes consist in small updates to Makefile and make.depend and in the replacement of module "parameters" with "upf_params" whenever variables lmaxx and lqmax are USEd. Routine "read_pseudo" moved back to Modules/; "simpsn" moved to upflib/; a copy of "matches" temporarily added to upflib/ Note that everything compiles (except EPW) but nothing has been tested yet!
2020-04-26 03:13:15 +08:00
splinelib.o \
simpsn.o \
upf_auxtools.o \
upf_const.o \
upf_error.o \
upf_invmat.o \
upf_io.o \
init_us_1 moved to upflib
2021-01-16 08:07:21 +08:00
upf_ions.o \
First compiling version of QE with initial "pseudolib" in upflib/. Most of the changes consist in small updates to Makefile and make.depend and in the replacement of module "parameters" with "upf_params" whenever variables lmaxx and lqmax are USEd. Routine "read_pseudo" moved back to Modules/; "simpsn" moved to upflib/; a copy of "matches" temporarily added to upflib/ Note that everything compiles (except EPW) but nothing has been tested yet!
2020-04-26 03:13:15 +08:00
upf_kinds.o \
upf_params.o \
upf_parallel_include.o \
init_us_1 moved to upflib
2021-01-16 08:07:21 +08:00
upf_spinorb.o \
First compiling version of QE with initial "pseudolib" in upflib/. Most of the changes consist in small updates to Makefile and make.depend and in the replacement of module "parameters" with "upf_params" whenever variables lmaxx and lqmax are USEd. Routine "read_pseudo" moved back to Modules/; "simpsn" moved to upflib/; a copy of "matches" temporarily added to upflib/ Note that everything compiles (except EPW) but nothing has been tested yet!
2020-04-26 03:13:15 +08:00
upf_to_internal.o \
init_us_1 moved to upflib
2021-01-16 08:07:21 +08:00
upf_utils.o \
First compiling version of QE with initial "pseudolib" in upflib/. Most of the changes consist in small updates to Makefile and make.depend and in the replacement of module "parameters" with "upf_params" whenever variables lmaxx and lqmax are USEd. Routine "read_pseudo" moved back to Modules/; "simpsn" moved to upflib/; a copy of "matches" temporarily added to upflib/ Note that everything compiles (except EPW) but nothing has been tested yet!
2020-04-26 03:13:15 +08:00
uspp.o \
init_us_0.f90 and init_us_b0.f90 disentangled and moved to upflib.
2021-01-16 06:41:27 +08:00
uspp_data.o \
WIP: FoX replacement for pseudo-lib
2020-06-03 18:54:30 +08:00
write_upf_new.o \
Circular dependency solved by moving ylmr2.f90 from Modules to upflib/
2020-11-22 19:59:30 +08:00
xmltools.o \
ylmr2.o
First compiling version of QE with initial "pseudolib" in upflib/. Most of the changes consist in small updates to Makefile and make.depend and in the replacement of module "parameters" with "upf_params" whenever variables lmaxx and lqmax are USEd. Routine "read_pseudo" moved back to Modules/; "simpsn" moved to upflib/; a copy of "matches" temporarily added to upflib/ Note that everything compiles (except EPW) but nothing has been tested yet!
2020-04-26 03:13:15 +08:00
Cleanup of installation scripts and Makefiles
2021-01-29 23:59:09 +08:00
# GPU versions of routines
OBJS += \
More circular dependencies: sph_bes
2021-04-03 23:51:18 +08:00
init_us_2_base_gpu.o \
Interpolation of radial atomic wavefunction moved into subroutines interpol_at_wfc.f90 and interpol_at_wfc_gpu.f90
2021-02-09 05:06:16 +08:00
interp_at_wfc_gpu.o \
more files related to PP moved from PW/src to upflib
2021-02-15 17:09:20 +08:00
qvan2_gpu.o \
More circular dependencies: sph_bes
2021-04-03 23:51:18 +08:00
simpsn_gpu.o \
sph_bes_gpu.o \
Cleanup of installation scripts and Makefiles
2021-01-29 23:59:09 +08:00
ylmr2_gpu.o
First compiling version of QE with initial "pseudolib" in upflib/. Most of the changes consist in small updates to Makefile and make.depend and in the replacement of module "parameters" with "upf_params" whenever variables lmaxx and lqmax are USEd. Routine "read_pseudo" moved back to Modules/; "simpsn" moved to upflib/; a copy of "matches" temporarily added to upflib/ Note that everything compiles (except EPW) but nothing has been tested yet!
2020-04-26 03:13:15 +08:00
all : libupf.a virtual_v2.x upfconv.x
libupf.a: $(MODULES) $(OBJS)
$(AR) $(ARFLAGS) $@ $?
$(RANLIB) $@
virtual_v2.x : virtual_v2.o $(QEMODS)
Small upflib glitches: FoX no longer required, removed from Makefile; upf_error was erroneous as well (didn't do anything due to bad IF)
2020-09-26 04:07:23 +08:00
$(LD) $(LDFLAGS) -o $@ virtual_v2.o $(QEMODS) $(LAPACK_LIBS) $(BLAS_LIBS)
First compiling version of QE with initial "pseudolib" in upflib/. Most of the changes consist in small updates to Makefile and make.depend and in the replacement of module "parameters" with "upf_params" whenever variables lmaxx and lqmax are USEd. Routine "read_pseudo" moved back to Modules/; "simpsn" moved to upflib/; a copy of "matches" temporarily added to upflib/ Note that everything compiles (except EPW) but nothing has been tested yet!
2020-04-26 03:13:15 +08:00
upfconv.x : upfconv.o casino_pp.o $(QEMODS)
Small upflib glitches: FoX no longer required, removed from Makefile; upf_error was erroneous as well (didn't do anything due to bad IF)
2020-09-26 04:07:23 +08:00
$(LD) $(LDFLAGS) -o $@ upfconv.o casino_pp.o $(QEMODS) $(LAPACK_LIBS) $(BLAS_LIBS)
First compiling version of QE with initial "pseudolib" in upflib/. Most of the changes consist in small updates to Makefile and make.depend and in the replacement of module "parameters" with "upf_params" whenever variables lmaxx and lqmax are USEd. Routine "read_pseudo" moved back to Modules/; "simpsn" moved to upflib/; a copy of "matches" temporarily added to upflib/ Note that everything compiles (except EPW) but nothing has been tested yet!
2020-04-26 03:13:15 +08:00
clean :
- /bin/rm -f *.o *.a *.d *.i *~ *_tmp.f90 *.mod *.L
include make.depend