Fixing non-standard Fortran issues

To make it gnu compatible
Trovemaster · Jun 30, 2022 · ddc5951 · ddc5951
1 parent 809f562
commit ddc5951
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Showing 8 changed files with 287 additions and 151 deletions.
diff --git a/F1_hyperfine.f90 b/F1_hyperfine.f90
@@ -1034,6 +1034,7 @@ function Wigner6j(j1, j2, j3, J_1, J_2, J_3) result(w6j)
 
  contains 
  REAL(rk) function log_() 
+ real(rk) :: log_gamma
  log_ = log_gamma(t + 2.0_rk) &
  - log_gamma(t - j1 - j2 - j3 + 1.0_rk) &
  - log_gamma(t - j1 - J_2 - J_3 + 1.0_rk) & 
@@ -1047,7 +1048,7 @@ end function log_
  function triangle_coefficient(a, b, c) result(tri)
  implicit none
  REAL(rk), INTENT(IN) :: a, b, c
- REAL(rk) :: tri
+ REAL(rk) :: tri,log_gamma
  integer(ik) :: xa
 
  tri = 0

diff --git a/MAKEFILES/makefile b/MAKEFILES/makefile
@@ -1,4 +1,4 @@
-goal: duo.x
+goal: duo
 
 tarball:
  tar cfz duo$(PLAT).tar.gz makefile *.f90
@@ -9,10 +9,10 @@ checkin:
 
 #FPATH = 
 
-PLAT = 2210_gf
+EXE = j-duo-v1206.x
 
-##FOR = ifort # Fortran compiler 
-FOR = gfortran
+FOR = ifort # Fortran compiler 
+##FOR = gfortran 
 
 # Lorenzo Lodi ---- meaning of some flags used by the Intel fortran compiler
 # see (e.g.) file:https:///opt/intel/composer_xe_2011_sp1.8.273/Documentation/en_US/compiler_f/main_for/index.htm
@@ -50,79 +50,55 @@ FOR = gfortran
 
 #NOTE: -fpe0 will stop on floating-point exceptions. Do not use this flag because LAPACK makes use of divide by zero etc.
 #
-####FFLAGS = -O0 -fpe0 -fltconsistency -stand f03 -check all -warn all -traceback -fp-stack-check # debugging options
+##FFLAGS = -O0 -fpe0 -fltconsistency -stand f03 -check all -warn all -traceback -fp-stack-check # debugging options
 
-''FFLAGS = -O3 -ip -qopenmp -mkl=parallel ##  -xHost -fast
+FFLAGS = -O3 -ipo -qopenmp -mkl=parallel # -xHost -fast
 
 ##FFLAGS = -C -check bounds -g -gen-interfaces -warn interfaces -check arg_temp_created -prof-value-profiling=all -warn all
 ##FFLAGS = -O3 -ip -openmp # no optimization -- fast compilation
+##FFLAGS = -W -Wall -fbounds-check -pedantic-errors -std=f2003 -Wunderflow -O0 -fbacktrace -g -Wextra
 
-FFLAGS = -W -fbounds-check -pedantic-errors -std=f2003 -Wunderflow -O0 -fbacktrace -g -Wextra
-
-#-Wall
 
 #ARPACK = ~/libraries/ARPACK/libarpack_omp_64.a
 
-LAPACK = 
-
-#LAPACK = -mkl=parallel 
+LAPACK = -mkl=parallel -static
 #LAPACK = -mkl=parallel -static
 
 LIB = $(LAPACK)
 
 ###############################################################################
 
-OBJ = atomic_and_nuclear_data.o grids.o accuracy.o lapack.o timer.o input.o diatom.o refinement.o functions.o symmetry.o dipole.o header_info.o Lobatto.o
-#compilation_details.o 
-
-duo.x: $(OBJ) duo.o
- $(FOR) -o j-duo$(PLAT).x $(OBJ) $(FFLAGS) duo.o $(LIB)
-
-duo.o: duo.f90 $(OBJ) 
- $(FOR) -c duo.f90 $(FFLAGS)
-
-grids.o: grids.f90 accuracy.o input.o Lobatto.o
- $(FOR) -c grids.f90 $(FFLAGS)
-
-diatom.o: diatom.f90 accuracy.o input.o lapack.o functions.o symmetry.o atomic_and_nuclear_data.o Lobatto.o
- $(FOR) -c diatom.f90 $(FFLAGS)
-
-refinement.o: refinement.f90 accuracy.o input.o lapack.o diatom.o
- $(FOR) -c refinement.f90 $(FFLAGS)
-
-functions.o: functions.f90 accuracy.o input.o lapack.o
- $(FOR) -c functions.f90 $(FFLAGS)
-
-dipole.o: dipole.f90 accuracy.o input.o lapack.o diatom.o 
- $(FOR) -c dipole.f90 $(FFLAGS)
-
-accuracy.o: accuracy.f90
- $(FOR) -c accuracy.f90 $(FFLAGS)
-
-symmetry.o: symmetry.f90
- $(FOR) -c symmetry.f90 $(FFLAGS)
-
-lapack.o: lapack.f90 accuracy.o timer.o 
- $(FOR) -c lapack.f90 $(FFLAGS)
-
-timer.o: timer.f90
- $(FOR) -c timer.f90 $(FFLAGS)
-
-input.o: input.f90
- $(FOR) -c input.f90 $(FFLAGS)
-
-#compilation_details.o: compilation_details.f90
-# $(FOR) -c compilation_details.f90 $(FFLAGS)
-
-header_info.o: accuracy.o
- $(FOR) -c header_info.f90 $(FFLAGS)
-
-atomic_and_nuclear_data.o: atomic_and_nuclear_data.f90
- $(FOR) -c atomic_and_nuclear_data.f90 $(FFLAGS)
-
-Lobatto.o: Lobatto.f90 timer.o
- $(FOR) -c Lobatto.f90 $(FFLAGS)
+OBJ = F1_hyperfine.o F1_intensity.o grids.o accuracy.o lapack.o timer.o input.o diatom.o refinement.o functions.o symmetry.o dipole.o quadrupole.o header_info.o atomic_and_nuclear_data.o Lobatto.o me_numer.o RWF.o
+
+diatom.o: symmetry.o functions.o input.o lapack.o Lobatto.o timer.o atomic_and_nuclear_data.o accuracy.o me_numer.o
+dipole.o: timer.o accuracy.o diatom.o symmetry.o
+quadrupole.o: timer.o accuracy.o diatom.o symmetry.o
+duo.o: header_info.o diatom.o accuracy.o refinement.o timer.o dipole.o F1_hyperfine.o F1_intensity.o
+functions.o: accuracy.o timer.o
+grids.o: accuracy.o Lobatto.o
+header_info.o: accuracy.o
+F1_hyperfine.o: accuracy.o diatom.o lapack.o symmetry.o
+F1_intensity.o: F1_hyperfine.o accuracy.o diatom.o
+me_numer.o : accuracy.o lapack.o timer.o
+lapack.o: accuracy.o timer.o
+Lobatto.o: accuracy.o timer.o
+refinement.o: timer.o accuracy.o diatom.o
+symmetry.o: accuracy.o
+timer.o: accuracy.o
+RWF.o: accuracy.o diatom.o timer.o symmetry.o lapack.o
+
+# clear internal suffix rules
+.SUFFIXES:
+# specify our own suffix rules
+.SUFFIXES: .f90 .o
+.f90.o:
+ $(FOR) -c -o $@ $< $(FFLAGS)
+
+duo: $(OBJ) duo.o
+ $(FOR) -o $(EXE) $(OBJ) $(FFLAGS) duo.o $(LIB)
 
 clean:
- rm -f $(OBJ) *.mod *__genmod.f90 duo.o duo_test_0* eigen_vectors.chk eigen_vib.chk Bob-Rot_centrifugal_functions.dat _Lp__functions.dat Spin-Orbit.dat Spin-spin_functions.dat Dipole_moment_functions.dat Potential_functions.dat Spin-rotation_functions.dat Spin-spin-o__non-diagonal__functions.dat
+ rm -f $(OBJ) *.mod *__genmod.f90 duo.o duo_test_0* eigen_vectors.chk eigen_vib.chk Bob-Rot_centrifugal_functions.dat _Lp__functions.dat Spin-Orbit.dat Spin-spin_functions.dat Dipole_moment_functions.dat  Potential_functions.dat Spin-rotation_functions.dat Spin-spin-o__non-diagonal__functions.dat
 
+test: test_duo.f90
+ $(FOR) -O0 test_duo.f90 -o duo_test.exe
diff --git a/MAKEFILES/makefile_gfortran b/MAKEFILES/makefile_gfortran
@@ -1,84 +1,107 @@
-goal: duo.x
+goal: duo
 
 tarball:
- tar cf duo.tar makefile *.f90
+ tar cfz duo$(PLAT).tar.gz makefile *.f90
 
 checkin:
  ci -l Makefile *.f90
 
-PLAT = _0506
-
-FOR = gfortran
 
+#FPATH = 
+
+EXE = j-duo-gnu.x
+
+FOR = gfortran 
+
+# Lorenzo Lodi ---- meaning of some flags used by the Intel fortran compiler
+# see (e.g.) file:https:///opt/intel/composer_xe_2011_sp1.8.273/Documentation/en_US/compiler_f/main_for/index.htm
+# -O0 removes compiler optimization of the code. Code is slower in execution but compilation is much faster.
+# -fltconsistency disables some optimisations which may lead to very small numerical roundoff errors
+# -stand f95 gives warnings if non-Fortran95-compliant features are used
+# -stand f03 gives warnings if non-Fortran03-compliant features are used
+# -check all enables the following run-time checks:
+# arg_temp_created => Determines whether checking occurs for actual arguments before routine calls.
+# bounds => checks if accessing an out-of-bounds array element (e.g., x(0) when x is defined as x(1:NMAX)
+# format => mismatch in the output format, e.g. write(*,'(F10.5)') i , and i is an integer
+# output_conversion => output error, e.g. the number won't fit in the given spaces
+# pointer => checks for disassociated/uninitialized pointers
+# uninit => checks for uninitialized variables
+# -warn all enables the following compile-time diagnostic checks:
+# alignments => data that is not naturally aligned
+# declarations => undeclared names
+# errors => warnings are changed to errors
+# general => various things
+# ignore_loc => %LOC is stripped from an actual argument. (?)
+# interfaces => compiler checks the interfaces
+# stderrors => Fortran standard violations are changed to errors.
+# truncated_source => source exceeds the maximum column width
+# uncalled => statement function is never called
+# unused => declared variables that are never used.
+# usage => questionable programming practices.
+# -traceback ***GOLDEN OPTION*** when a run-time error occurs it'll tell you the line in the source code responsible
+# -fp-stack-check stops the program immediately when a NaN (Not-a-numeber) error occurs
+# Other options:
+# -O3 most agressive general optimization setting
+# -ip enables additional interprocedural optimizations
+# -g generate full debugging information in the object file
+# -C compile only (=make .o files), but do not link .o files to produce executable
+# -prof-value-profiling=all All value profile types are enabled and value profiling is performed.
+
+#NOTE: -fpe0 will stop on floating-point exceptions. Do not use this flag because LAPACK makes use of divide by zero etc.
+#
+##FFLAGS = -O0 -fpe0 -fltconsistency -stand f03 -check all -warn all -traceback -fp-stack-check # debugging options
+
+##FFLAGS = -O3 -ipo -qopenmp -mkl=parallel # -xHost -fast
+
+##FFLAGS = -C -check bounds -g -gen-interfaces -warn interfaces -check arg_temp_created -prof-value-profiling=all -warn all
+##FFLAGS = -O3 -ip -openmp # no optimization -- fast compilation
+##FFLAGS = -W -Wall -fbounds-check -pedantic-errors -std=f2003 -Wunderflow -O0 -fbacktrace -g -Wextra
+
 FFLAGS = -W -Wall -fbounds-check -pedantic-errors -std=f2003 -Wunderflow -O -fbacktrace -ffpe-trap=zero,overflow,underflow -g #Debug options for gfortran
-#FFLAGS = -std=f2003 -O2 -march=native #Production options for gfortran
-FFLAGS = -fbounds-check -O0 -std=f2003
 
 LAPACK = -llapack -lblas -L./
 
 LIB = $(LAPACK)
 
-###############################################################################
-
-OBJ = atomic_and_nuclear_data.o grids.o accuracy.o lapack.o timer.o input.o diatom.o refinement.o functions.o symmetry.o dipole.o quadrupole.o header_info.o RWF.o Lobatto.o
-#compilation_details.o 
-
-duo.x: $(OBJ) duo.o
- $(FOR) -o j-duo$(PLAT).x $(OBJ) $(FFLAGS) duo.o $(LIB)
-
-duo.o: duo.f90 $(OBJ) 
- $(FOR) -c duo.f90 $(FFLAGS)
-
-grids.o: grids.f90 accuracy.o input.o Lobatto.o
- $(FOR) -c grids.f90 $(FFLAGS)
-
-diatom.o: diatom.f90 accuracy.o input.o lapack.o functions.o symmetry.o atomic_and_nuclear_data.o Lobatto.o me_numer.o
- $(FOR) -c diatom.f90 $(FFLAGS)
-
-refinement.o: refinement.f90 accuracy.o input.o lapack.o diatom.o
- $(FOR) -c refinement.f90 $(FFLAGS)
-
-functions.o: functions.f90 accuracy.o input.o lapack.o
- $(FOR) -c functions.f90 $(FFLAGS)
-
-dipole.o: dipole.f90 accuracy.o input.o lapack.o diatom.o 
- $(FOR) -c dipole.f90 $(FFLAGS)
-
-quadrupole.o: quadrupole.f90 accuracy.o input.o lapack.o diatom.o 
- $(FOR) -c quadrupole.f90 $(FFLAGS)
+#ARPACK = ~/libraries/ARPACK/libarpack_omp_64.a
 
-accuracy.o: accuracy.f90
- $(FOR) -c accuracy.f90 $(FFLAGS)
+#LAPACK = -mkl=parallel -static
 
-symmetry.o: symmetry.f90
- $(FOR) -c symmetry.f90 $(FFLAGS)
-
-me_numer.o: me_numer.f90 accuracy.o lapack.o timer.o
- $(FOR) -c me_numer.f90 $(FFLAGS)
-
-lapack.o: lapack.f90 accuracy.o timer.o 
- $(FOR) -c lapack.f90 $(FFLAGS)
-
-timer.o: timer.f90
- $(FOR) -c timer.f90 $(FFLAGS)
-
-input.o: input.f90
- $(FOR) -c input.f90 $(FFLAGS)
-
-#compilation_details.o: compilation_details.f90
-# $(FOR) -c compilation_details.f90 $(FFLAGS)
-
-header_info.o: accuracy.o
- $(FOR) -c header_info.f90 $(FFLAGS)
-
-atomic_and_nuclear_data.o: atomic_and_nuclear_data.f90
- $(FOR) -c atomic_and_nuclear_data.f90 $(FFLAGS)
+LIB = $(LAPACK)
 
-Lobatto.o: Lobatto.f90 timer.o
- $(FOR) -c Lobatto.f90 $(FFLAGS)
+###############################################################################
 
-RWF.o: RWF.f90 accuracy.o diatom.o timer.o symmetry.o lapack.o
- $(FOR) -c RWF.f90 $(FFLAGS)
+OBJ = F1_hyperfine.o F1_intensity.o grids.o accuracy.o lapack.o timer.o input.o diatom.o refinement.o functions.o symmetry.o dipole.o quadrupole.o header_info.o atomic_and_nuclear_data.o Lobatto.o me_numer.o RWF.o
+
+diatom.o: symmetry.o functions.o input.o lapack.o Lobatto.o timer.o atomic_and_nuclear_data.o accuracy.o me_numer.o
+dipole.o: timer.o accuracy.o diatom.o symmetry.o
+quadrupole.o: timer.o accuracy.o diatom.o symmetry.o
+duo.o: header_info.o diatom.o accuracy.o refinement.o timer.o dipole.o F1_hyperfine.o F1_intensity.o
+functions.o: accuracy.o timer.o
+grids.o: accuracy.o Lobatto.o
+header_info.o: accuracy.o
+F1_hyperfine.o: accuracy.o diatom.o lapack.o symmetry.o
+F1_intensity.o: F1_hyperfine.o accuracy.o diatom.o
+me_numer.o : accuracy.o lapack.o timer.o
+lapack.o: accuracy.o timer.o
+Lobatto.o: accuracy.o timer.o
+refinement.o: timer.o accuracy.o diatom.o
+symmetry.o: accuracy.o
+timer.o: accuracy.o
+RWF.o: accuracy.o diatom.o timer.o symmetry.o lapack.o
+
+# clear internal suffix rules
+.SUFFIXES:
+# specify our own suffix rules
+.SUFFIXES: .f90 .o
+.f90.o:
+ $(FOR) -c -o $@ $< $(FFLAGS)
+
+duo: $(OBJ) duo.o
+ $(FOR) -o $(EXE) $(OBJ) $(FFLAGS) duo.o $(LIB)
 
 clean:
- rm -f $(OBJ) *.mod *__genmod.f90 duo.o
+ rm -f $(OBJ) *.mod *__genmod.f90 duo.o duo_test_0* eigen_vectors.chk eigen_vib.chk Bob-Rot_centrifugal_functions.dat _Lp__functions.dat Spin-Orbit.dat Spin-spin_functions.dat Dipole_moment_functions.dat Potential_functions.dat Spin-rotation_functions.dat Spin-spin-o__non-diagonal__functions.dat
+
+test: test_duo.f90
+ $(FOR) -O0 test_duo.f90 -o duo_test.exe