Merge pull request #72 from addman2/add_old_build

Add old build

.gitignore

@@ -11,6 +11,10 @@
 *.i90
 *.mod
 
+# Old build system files
+make.inc
+make.txt
+
 # iOS 
 .DS_Store
 

Makefile

@@ -0,0 +1,122 @@
+$(info ===================================================)
+$(info )
+$(info TurboRVB Legacy build system)
+$(info )
+$(info ===================================================)
+$(info )
+
+# Test if make.inc exists
+
+make_inc_c := e
+make_txt_c := e
+
+ifeq ($(wildcard make.inc),)
+$(info )
+$(warning make.inc not found. )
+
+make_inc_c := $(shell read -p "Do you want to create make.inc? [y/n]: " ans; \
+                  if [ "$$ans" = "y" ]; then \
+                      cp devel_tools/configs/make.inc.example.gcc make.inc; \
+                      echo "c"; \
+                  else \
+                      echo "n"; \
+                  fi)
+
+ifeq ($(make_inc_c) ,c)
+    $(info )	
+    $(info Please select an example: )
+    $(info )
+    $(info 1 GNU Fortran Compiler )
+    $(info 2 GNU Fortran Compiler with MPI) 
+    $(info )
+    $(shell read -p "Select an example [1-2]: " ans; \
+        if [ "$$ans" = "1" ]; then \
+            cp devel_tools/make.inc.examples/make.inc.example.gcc make.inc; \
+        elif [ "$$ans" = "2" ]; then \
+            cp devel_tools/configs/make.inc.example.gccmpi make.inc; \
+        fi)
+
+endif
+
+endif
+
+ifeq ($(wildcard make.txt),)
+$(info )
+$(warning make.txt not found. )
+
+make_txt_c := $(shell read -p "Do you want to create make.txt? [y/n]: " ans; \
+                  if [ "$$ans" = "y" ]; then \
+                      cp devel_tools/configs/make.txt.example make.txt; \
+                      echo "c"; \
+                  else \
+                      echo "n"; \
+                  fi)
+
+endif
+
+$(info )
+
+ifeq ($(make_inc_c),c)
+$(info make.inc created. Please edit it.)
+endif
+
+ifeq ($(make_txt_c),c)
+$(info make.txt created. Please edit it.)
+endif
+
+ifeq ($(make_inc_c),n)
+$(info make.inc not created. Exiting.)
+endif
+
+ifeq ($(make_inc_c),n)
+$(info make.inc not created. Exiting.)
+endif
+
+ifneq ($(make_inc_c),e)
+$(info )
+$(error Exiting.)
+endif
+
+ifneq ($(make_txt_c),e)
+$(info )
+$(error Exiting.)
+endif
+
+include make.inc
+
+$(info )
+$(info Using make.inc found in $(CURDIR))
+$(info Building in $(BUILD_DIR))
+$(info )
+$(info Fortran compiler: $(FC))
+$(info Fortran compiler flags: $(FCFLAGS))
+$(info Fortran passive flags: $(FCFLAGS_PASSIVE))
+$(info Fortran aggressive flags: $(FCFLAGS_AGGRESSIVE))
+$(info )
+$(info C compiler: $(CC))
+$(info C compiler flags: $(CFLAGS))
+$(info )
+$(info Linker: $(LD))
+$(info Linker flags: $(FLINK))
+$(info )
+$(info Libraries: $(LINK_LIBS))
+$(info )
+$(info ===================================================)
+
+
+all:
+	make -C src/m_pfapack -f Makefile
+	make -C src/m_common -f Makefile
+	make -C src/d_qlapack -f Makefile
+	make -C src/c_adjoint_forward -f Makefile
+	make -C src/c_adjoint_backward -f Makefile
+	make -C src/b_complex -f Makefile
+	make -C src/a_turborvb -f Makefile
+
+	@echo " "
+	@echo " DONE - Enjoy TurboRVB! "
+	@echo " "
+
+clean:
+	rm -rf $(BUILD_DIR)
+

devel_tools/configs/make.inc.example.gcc

@@ -0,0 +1,83 @@
+# Makefile inc for TurboRVB
+
+# This make.inc is also a tutorial how to setup Makefile for TurboRVB.
+# This one is set up for GNU Compilers Collection (GCC) and Netlib LAPACK.
+# You might have to check your compiler and LAPACK installation and change
+
+# First we specifies suffix for our executable. This is not necessary but it is good practice.
+
+SUFFIX=-serial.x
+
+# This Makefile uses out-of-source build. This means that all object files and modules
+# will be stored in separate directory. This directory is specified here.
+# Keep in mind this have to be ABSOLUTE PATH. This file is loaded by sub-makefiles
+# therefore $(pwd) or $(CURDIR) will not work.
+
+BUILD_DIR=/home/addman/Software/turborvb-rm/build-serial
+
+# Setup compilers Fortran and C. For this FC and CC variables are used respectively.
+
+FC=gfortran
+CC=gcc
+
+# Setup compiler flags. Note that for MPI version Fortran compiler wrapper should be used.
+# For this FCFLAGS and CFLAGS variables are used respectively.
+
+# It is important NOT to specify optimization flags here!
+
+# First we have to specify that Fortran should use C preprocessor.
+# This is important for gfortran it is "-cpp" flag. However, for other compilers,
+# such as Intel Fortran, it is "-fpp" flag.
+
+FCFLAGS=-cpp
+
+# Now we have to disable compilers check for argument mismatch. This is important for gfortran.
+
+FCFLAGS+=-fallow-argument-mismatch
+
+# Now we have to disable compilers check for line length.
+
+FCFLAGS+=-ffree-line-length-none
+
+# One might like to use OpenMP parallelism
+
+FCFLAGS+=-fopenmp
+
+# Debug -g flag is not slowing down modern code so we can use it all the time.
+
+FCFLAGS+=-g
+
+# Here we specify optimization flags. Note that for gfortran it is "-O" flag.
+# C optimization flags CAN be specified here. This is one difference between C and Fortran flags.
+
+CFLAGS=-O3 -g -fopenmp
+
+# Here we specify flags for aggressive optimization. Note that for gfortran it is "-O" flag.
+# Not all source files can be compiled with aggressive optimization. These files has to
+# carefully selected and precified in the file make.txt
+
+FCFLAGS_AGGRESSIVE=-O3
+FCFLAGS_PASSIVE=-O0
+
+# Here we specify flags that control storing and including of modules.
+# For gfortran it is "-J" and "-I" flags respectively. This is true for most compilers.
+# Normally, it is not necessary to specify these flags.
+
+MODULE_STORE=-J
+MODULE_INCLUDE=-I
+
+# Here we can add preprocessort directives. Keep in mind it is good add them to FCFLAGS
+# as well as to CFLAGS. For this a helper variable PP_DIRECTIVES is used.
+
+PP_DIRECTIVES=-D_TIME
+
+FCFLAGS+=$(PP_DIRECTIVES)
+CFLAGS+=$(PP_DIRECTIVES)
+
+# Link options. Here we specify libraries that are needed for linking.
+
+FLINK=-fopenmp
+
+# Here we specify libraries that are needed for linking.
+
+LINK_LIBS=-L/opt/addman/spack/opt/spack/linux-debian11-zen/gcc-12.3.0/netlib-lapack-3.11.0-y7uuukt5z6xv6gquhqe6lmificwmatuj/lib -llapack -lblas

devel_tools/configs/make.inc.example.gccmpi

@@ -0,0 +1,85 @@
+# Makefile inc for TurboRVB
+
+# This make.inc is also a tutorial how to setup Makefile for TurboRVB.
+# This one is set up for GNU Compilers Collection (GCC) and Netlib LAPACK.
+# You might have to check your compiler and LAPACK installation and change
+
+# First we specifies suffix for our executable. This is not necessary but it is good practice.
+
+SUFFIX=-mpi.x
+
+# This Makefile uses out-of-source build. This means that all object files and modules
+# will be stored in separate directory. This directory is specified here.
+# Keep in mind this have to be ABSOLUTE PATH. This file is loaded by sub-makefiles
+# therefore $(pwd) or $(CURDIR) will not work.
+
+BUILD_DIR=/home/addman/Software/turborvb-rm/build-mpi
+
+# Setup compilers Fortran and C. For MPI version MPI compiler wrappers should be used.
+# For this FC and CC variables are used respectively.
+
+FC=mpif90
+CC=mpicc
+
+# Setup compiler flags. Note that for MPI version Fortran compiler wrapper should be used.
+# For this FCFLAGS and CFLAGS variables are used respectively.
+
+# It is important NOT to specify optimization flags here!
+
+# First we have to specify that Fortran should use C preprocessor.
+# This is important for gfortran it is "-cpp" flag. However, for other compilers,
+# such as Intel Fortran, it is "-fpp" flag.
+
+FCFLAGS=-cpp
+
+# Now we have to disable compilers check for argument mismatch. This is important for gfortran.
+
+FCFLAGS+=-fallow-argument-mismatch
+
+# Now we have to disable compilers check for line length.
+
+FCFLAGS+=-ffree-line-length-none
+
+# One might like to use OpenMP parallelism
+
+FCFLAGS+=-fopenmp
+
+# Debug -g flag is not slowing down modern code so we can use it all the time.
+
+FCFLAGS+=-g
+
+# Here we specify optimization flags. Note that for gfortran it is "-O" flag.
+# C optimization flags CAN be specified here. This is one difference between C and Fortran flags.
+
+CFLAGS=-O3 -g -fopenmp
+
+# Here we specify flags for aggressive optimization. Note that for gfortran it is "-O" flag.
+# Not all source files can be compiled with aggressive optimization. These files has to
+# carefully selected and precified in the file make.txt
+
+FCFLAGS_AGGRESSIVE=-O3
+FCFLAGS_PASSIVE=-O0
+
+# Here we specify flags that control storing and including of modules.
+# For gfortran it is "-J" and "-I" flags respectively. This is true for most compilers.
+# Normally, it is not necessary to specify these flags.
+
+MODULE_STORE=-J
+MODULE_INCLUDE=-I
+
+# Here we can add preprocessort directives. Keep in mind it is good add them to FCFLAGS
+# as well as to CFLAGS. For this a helper variable PP_DIRECTIVES is used.
+# For MPI version it is necessary to specify -DPARALLEL directive.
+
+PP_DIRECTIVES=-D_TIME -DPARALLEL
+
+FCFLAGS+=$(PP_DIRECTIVES)
+CFLAGS+=$(PP_DIRECTIVES)
+
+# Link options. Here we specify libraries that are needed for linking.
+
+FLINK=-fopenmp
+
+# Here we specify libraries that are needed for linking.
+
+LINK_LIBS=-L/opt/addman/spack/opt/spack/linux-debian11-zen/gcc-12.3.0/netlib-lapack-3.11.0-y7uuukt5z6xv6gquhqe6lmificwmatuj/lib -llapack -lblas

devel_tools/configs/make.txt.example

@@ -0,0 +1,44 @@
+SOURCES_AGGRESSIVE=\
+      cell.f90\
+      conjginv_prep.f90\
+      dgemm_my.f90\
+      dielectric.f90\
+      dsktri.f90\
+      dsktrs.f90\
+      ewald.f90\
+      hopping_pbc.f90\
+      jastrow_ee_exp.f90\
+      jastrow_ei.f90\
+      jastrow_exp.f90\
+      jastrowgrad_exp.f90\
+      jastrowgrad_exp_pbc.f90\
+      makefun_bump.f90\
+      makefun.f90\
+      makefun_pbc.f90\
+      makefun0_bump.f90\
+      makefun0.f90 \
+      makefun0_pbc.f90\
+      mapping_sz.f90\
+      ngivej_pbc.f90\
+      ratiofn_psi.f90\
+      ratio_psi.f90\
+      ratiovar.f90\
+      scalevect.f90\
+      scratchdet.f90\
+      subener.f90\
+      t_lrdmc.f90\
+      updiag.f90\
+      upinvhop_fnf_new.f90\
+      upinvhop.f90\
+      upnewwf_new.f90\
+      upsim.f90\
+      upsimp.f90\
+      uptable.f90\
+      uptabpip_new.f90\
+      upvpot_pbc_exp.f90\
+      upwinv.f90\
+      upwinvp.f90\
+      up2bodypsi_pbc_exp.f90\
+      zsktri.f90\
+      zsktrs.f90\
+