Merge branch 'master' into temp

attic/group/2dgroups/CMakeLists.txt

@@ -1,6 +1,6 @@
 add_executable(new_2dgroups
  ${BUILD_MACOSX_BUNDLE} WIN32
- new_2dgroups.f
+ new_2dgroups.f90
 )
 target_link_libraries(new_2dgroups LINK_PUBLIC common io scf rpa)
 

attic/group/Makefile

@@ -13,10 +13,10 @@ NOPT=-Mfree=f90
 clean:
  rm -f *.o *.mod 
 
-new_group: new_group.f \
+new_group: new_group.f90 \
  ../../unit_cell_mod.o ../../group_mod.o \
  ../../io_mod.o ../../const_mod.o
- $(F90) $(FAST) -o $(BIN)/new_group new_group.f \
+ $(F90) $(FAST) -o $(BIN)/new_group new_group.f90 \
  ../../unit_cell_mod.o ../../group_mod.o \
  ../../io_mod.o ../../const_mod.o
 

attic/utility/CMakeLists.txt

@@ -2,19 +2,19 @@
 
 
 add_executable(nto2
- nto2.f
+ nto2.f90
 )
 target_link_libraries(nto2 LINK_PUBLIC common )
 
 
 add_executable(nto3
- nto3.f
+ nto3.f90
 )
 target_link_libraries(nto3 LINK_PUBLIC common )
 
 
 add_executable(switch
- switch.f
+ switch.f90
 )
 target_link_libraries(switch LINK_PUBLIC common )
 

attic/utility/Makefile

@@ -12,18 +12,18 @@ NOPT=-Mfree=f90
 clean:
  rm -f *.o *.mod 
 
-switch: switch.f \
+switch: switch.f90 \
  ../build/const_mod.o
- $(F90) $(FAST) -o $(BIN)/switch switch.f \
+ $(F90) $(FAST) -o $(BIN)/switch switch.f90 \
  ../build/const_mod.o
 
-nto2: nto2.f \
+nto2: nto2.f90 \
  ../build/const_mod.o
- $(F90) $(FAST) -o $(BIN)/nto2 nto2.f \
+ $(F90) $(FAST) -o $(BIN)/nto2 nto2.f90 \
  ../build/const_mod.o
 
-nto3: nto3.f \
+nto3: nto3.f90 \
  ../build/const_mod.o
- $(F90) $(FAST) -o $(BIN)/nto3 nto3.f \
+ $(F90) $(FAST) -o $(BIN)/nto3 nto3.f90 \
  ../build/const_mod.o
 

doc/Makefile

@@ -18,13 +18,13 @@ user-man: user-man/*.rst
 .PHONY: devel-man 
 
 devel-man: 
- cp $(BLD)/pscf.f $(SRC)/pscf.f
- cp $(BLD)/scf_mod.f $(SRC)/scf_mod.f
- cp $(BLD)/iterate_mod.f $(SRC)/iterate_mod.f
+ cp $(BLD)/pscf.f90 $(SRC)/pscf.f90
+ cp $(BLD)/scf_mod.f90 $(SRC)/scf_mod.f90
+ cp $(BLD)/iterate_mod.f90 $(SRC)/iterate_mod.f90
  $(PYTHON) $(GDOC)
- rm $(SRC)/pscf.f
- rm $(SRC)/scf_mod.f
- rm $(SRC)/iterate_mod.f
+ rm $(SRC)/pscf.f90
+ rm $(SRC)/scf_mod.f90
+ rm $(SRC)/iterate_mod.f90
 
 .PHONY: clean
 

doc/user-man/compile-make.rst

@@ -35,7 +35,7 @@ To compile the code in this way, proceed as follows:
  * The pscf/git/make directory will contain files named config.mk_r 
  and Makefile. Make a copy of the file config.mk_r, by entering::
 
- cd config.mk_r config.mk
+ cp config.mk_r config.mk
 
  * Examine and edit the new config.mk file to reflect your environment, 
  and to specify an installation directory. See below for further 
@@ -118,6 +118,10 @@ This will install:
 
  * python modules in $(INSTALL)/lib/python2.7/site-packages/pscf/
 
+ * matlab scripts in $(INSTALL)/lib/matlab
+
+ * text files in $(INSTALL)/share
+
 where $(INSTALL) denotes the value of the makefile variable defined in 
 the config.mk file.
 

make/.gitignore

@@ -1,4 +1,5 @@
 *.f
+*.f90
 *.o
 *.mod
 pscf

make/INSTALL

@@ -31,7 +31,7 @@ FFTW fast fourier transform library.
 2. Change directory (cd) to the pscf/make directory (i.e., this 
 directory) and copy the file config.mk_r to config.mk, by entering
 
-> cp Makefile_r Makefile
+> cp config.mk_r config.mk
 
 Explanation: The file config.mk_r is a default version of a 
 configuration file that is stored in the git repository. Users can 

make/Makefile

@@ -23,7 +23,7 @@ all:
  make pscf
 
 clean:
- rm -f *.o *.mod *.f pscf
+ rm -f *.o *.mod *.f90 pscf
 
 pscf: pscf.o\
  const_mod.o string_mod.o io_mod.o version_mod.o field_io_mod.o\
@@ -41,15 +41,15 @@ pscf: pscf.o\
  response_mod.o response_step_mod.o extrapolate_mod.o \
  $(LIBDIRS) $(FFTWLIB) $(LAPACKLIB) -lm
 
-pscf.o: pscf.f const_mod.o io_mod.o version_mod.o\
+pscf.o: pscf.f90 const_mod.o io_mod.o version_mod.o\
  unit_cell_mod.o chemistry_mod.o field_io_mod.o\
  sweep_mod.o iterate_mod.o scf_mod.o basis_mod.o\
  spinodal_mod.o\
  response_mod.o $(FFT_FILE).o response_step_mod.o extrapolate_mod.o
- $(F90) $(FAST) -c pscf.f
+ $(F90) $(FAST) -c pscf.f90
 
-pscf.f: $(SRC)/pscf.fp.f
- $(FORPEDO) $(DEVEL) $(SRC)/pscf.fp.f > pscf.f
+pscf.f90: $(SRC)/pscf.fp.f90
+ $(FORPEDO) $(DEVEL) $(SRC)/pscf.fp.f90 > pscf.f90
 
 # ====== Install =================================================
 
@@ -66,5 +66,149 @@ install: pscf
 
 uninstall:
  rm -rf $(BIN_DIR)/pscf*
- rm -rf $(PYTHON_DIR)/p*
+ rm -rf $(PYTHON_DIR)/pscf/*
+
+# ====== Modules =================================================
+
+const_mod.o: $(SRC)/const_mod.f90
+ $(F90) $(FAST) -c $(SRC)/const_mod.f90
+
+# io Directory
+string_mod.o: $(SRC)/io/string_mod.f90
+ $(F90) $(FAST) -c $(SRC)/io/string_mod.f90
+
+io_mod.o: $(SRC)/io/io_mod.f90 const_mod.o string_mod.o
+ $(F90) $(FAST) -c $(SRC)/io/io_mod.f90
+
+version_mod.o: $(SRC)/io/version_mod.f90
+ $(F90) $(FAST) -c $(SRC)/io/version_mod.f90
+
+field_io_mod.o: $(SRC)/io/field_io_mod.f90 const_mod.o io_mod.o\
+ string_mod.o unit_cell_mod.o chemistry_mod.o basis_mod.o\
+ $(FFT_FILE).o grid_basis_mod.o
+ $(F90) $(FAST) -c $(SRC)/io/field_io_mod.f90
+
+# grid directory
+grid_mod.o: $(SRC)/grid/grid_mod.f90 const_mod.o\
+ group_mod.o unit_cell_mod.o
+ $(F90) $(FAST) -c $(SRC)/grid/grid_mod.f90
+
+$(FFT_FILE).o: $(SRC)/grid/$(FFT_FILE).f90 const_mod.o
+ $(F90) $(FAST) -c $(SRC)/grid/$(FFT_FILE).f90
+
+# crystal directory
+group_mod.o: $(SRC)/crystal/group_mod.f90 const_mod.o version_mod.o
+ $(F90) $(FAST) -c $(SRC)/crystal/group_mod.f90
+
+unit_cell_mod.o: $(SRC)/crystal/unit_cell_mod.f90 const_mod.o\
+ io_mod.o group_mod.o
+ $(F90) $(FAST) -c $(SRC)/crystal/unit_cell_mod.f90
+
+space_groups_mod.o: $(SRC)/crystal/space_groups_mod.f90 const_mod.o\
+ group_mod.o
+ $(F90) $(NOPT) -c $(SRC)/crystal/space_groups_mod.f90
+
+basis_mod.o: $(SRC)/crystal/basis_mod.f90\
+ const_mod.o string_mod.o io_mod.o\
+ group_mod.o space_groups_mod.o unit_cell_mod.o\
+ grid_mod.o
+ $(F90) $(FAST) -c $(SRC)/crystal/basis_mod.f90
+
+grid_basis_mod.o: $(SRC)/crystal/grid_basis_mod.f90 const_mod.o\
+ grid_mod.o basis_mod.o
+ $(F90) $(FAST) -c $(SRC)/crystal/grid_basis_mod.f90
+
+deform_mod.o: $(SRC)/crystal/deform_mod.f90\
+ const_mod.o string_mod.o io_mod.o\
+ group_mod.o space_groups_mod.o unit_cell_mod.o\
+ grid_mod.o basis_mod.o
+ $(F90) $(FAST) -c $(SRC)/crystal/deform_mod.f90
+
+# scf directory
+chemistry_mod.o: $(SRC)/scf/chemistry_mod.f90 const_mod.o io_mod.o
+ $(F90) $(FAST) -c $(SRC)/scf/chemistry_mod.f90
+
+chain_mod.o: $(SRC)/scf/chain_mod.f90 const_mod.o\
+ chemistry_mod.o $(FFT_FILE).o
+ $(F90) $(FAST) -c $(SRC)/scf/chain_mod.f90
+
+step_mod.o: $(SRC)/scf/step_mod.f90 const_mod.o\
+ $(FFT_FILE).o
+ $(F90) $(FAST) -c $(SRC)/scf/step_mod.f90
+
+scf_mod.f90: $(SRC)/scf/scf_mod.fp.f90
+ $(FORPEDO) $(DEVEL) $(SRC)/scf/scf_mod.fp.f90 > scf_mod.f90
+
+scf_mod.o: scf_mod.f90 const_mod.o io_mod.o\
+ basis_mod.o chemistry_mod.o step_mod.o\
+ grid_mod.o chain_mod.o $(FFT_FILE).o grid_basis_mod.o
+ $(F90) $(FAST) -c scf_mod.f90
+
+#rpa directory
+rpa_mod.o: $(SRC)/rpa/rpa_mod.f90\
+ chemistry_mod.o const_mod.o
+ $(F90) $(FAST) -c $(SRC)/rpa/rpa_mod.f90
+
+spinodal_mod.o: $(SRC)/rpa/spinodal_mod.f90 const_mod.o io_mod.o\
+ response_pd_mod.o chemistry_mod.o
+ $(F90) $(FAST) -c $(SRC)/rpa/spinodal_mod.f90
+
+# iterate directory
+iterate_mod.f90: $(SRC)/iterate/iterate_mod.fp.f90
+ $(FORPEDO) $(DEVEL) $(SRC)/iterate/iterate_mod.fp.f90 > iterate_mod.f90
+
+iterate_mod.o: iterate_mod.f90 const_mod.o\
+ scf_mod.o basis_mod.o chemistry_mod.o unit_cell_mod.o\
+ response_pd_mod.o
+ $(F90) $(FAST) -c iterate_mod.f90
+
+response_pd_mod.o: $(SRC)/iterate/response_pd_mod.f90 const_mod.o io_mod.o\
+ chemistry_mod.o basis_mod.o unit_cell_mod.o scf_mod.o\
+ grid_mod.o $(FFT_FILE).o
+ $(F90) $(FAST) -c $(SRC)/iterate/response_pd_mod.f90
+
+sweep_mod.o: $(SRC)/iterate/sweep_mod.f90 const_mod.o io_mod.o\
+ chemistry_mod.o unit_cell_mod.o basis_mod.o
+ $(F90) $(FAST) -c $(SRC)/iterate/sweep_mod.f90
+
+# response directory
+response_step_mod.o: $(SRC)/response/response_step_mod.f90\
+ chemistry_mod.o $(FFT_FILE).o
+ $(F90) $(FAST) -c $(SRC)/response/response_step_mod.f90
+
+extrapolate_mod.o: $(SRC)/response/extrapolate_mod.f90\
+ const_mod.o
+ $(F90) $(FAST) -c $(SRC)/response/extrapolate_mod.f90
+
+response_mod.o: $(SRC)/response/response_mod.f90\
+ chemistry_mod.o const_mod.o chain_mod.o\
+ grid_mod.o $(FFT_FILE).o group_mod.o response_step_mod.o\
+ extrapolate_mod.o field_io_mod.o spinodal_mod.o
+ $(F90) $(FAST) -c $(SRC)/response/response_mod.f90
+
+# ========================================================
+# tests subdirectory 
+
+rpa_test.o: $(SRC)/tests/rpa/test.f90 rpa_mod.o\
+ chemistry_mod.o io_mod.o string_mod.o const_mod.o
+ $(F90) $(FAST) -o rpa_test.o -c $(SRC)/tests/rpa/test.f90
+
+rpa_test: rpa_test.o rpa_mod.o\
+ chemistry_mod.o io_mod.o string_mod.o const_mod.o
+ $(F90) $(LINK) -lm -o $(SRC)/tests/rpa/exc\
+ rpa_test.o rpa_mod.o\
+ chemistry_mod.o io_mod.o string_mod.o const_mod.o\
+ $(LAPACKLIB)
+
+# ========================================================
+# Code to convert 2D groups to Fortran
+
+new_2dgroups: $(SRC)/tests/group/2dgroups/new_2dgroups.f90\
+ const_mod.o io_mod.o version_mod.o string_mod.o\
+ group_mod.o unit_cell_mod.o
+ $(F90) $(LINK) -o $(SRC)/tests/group/2dgroups/new_2dgroups\
+ $(SRC)/tests/group/2dgroups/new_2dgroups.f90\
+ const_mod.o io_mod.o string_mod.o version_mod.o\
+ group_mod.o unit_cell_mod.o
+>>>>>>> master