Test in bitmasks

src/Bitmask/NEEDED_MODULES

@@ -1 +1 @@
-AOs Electrons Ezfio_files MOs Nuclei Utils
+AOs Electrons Ezfio_files MOs Nuclei Output Utils

src/Bitmask/README.rst

@@ -43,5 +43,6 @@ Needed Modules
 * `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
 * `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
 * `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
+* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
 * `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
 

src/Bitmask/bitmasks_routines.irp.f

@@ -59,36 +59,59 @@ subroutine list_to_bitstring( string, list, n_elements, Nint)
 end
 
 
-subroutine write_bitstring( iunit, string, Nint )
-  implicit none
+subroutine bitstring_to_str( output, string, Nint )
   use bitmasks
-  integer, intent(in)            :: iunit
+  implicit none
+  BEGIN_DOC
+! Transform a bit string to a string for printing
+  END_DOC
+  character*(*), intent(out)     :: output
   integer, intent(in)            :: Nint
   integer(bit_kind), intent(in)  :: string(Nint)
   
   integer                        :: i, j, ibuf
   integer(bit_kind)              :: itemp
-  character*(1)                  :: buffer(Nint*bit_kind_size+2)
   
   ibuf = 1
-  buffer(ibuf) = '|'
+  output = ''
+  output(ibuf:ibuf) = '|'
   ibuf = ibuf+1
   do i=1,Nint
     itemp = 1_bit_kind
     do j=1,bit_kind_size
       if (iand(itemp,string(i)) == itemp) then
-        buffer(ibuf) = '+'
+        output(ibuf:ibuf) = '+'
       else
-        buffer(ibuf) = '-'
+        output(ibuf:ibuf) = '-'
       endif
       ibuf = ibuf+1
       itemp = ishft(itemp,1)
     enddo
   enddo
-  buffer(ibuf) = '|'
-  write(iunit,'(100A)') buffer(1:ibuf)
-  
+  output(ibuf:ibuf) = '|'
 end
 
 
+subroutine bitstring_to_hexa( output, string, Nint )
+  use bitmasks
+  implicit none
+  BEGIN_DOC
+! Transform a bit string to a string in hexadecimal format for printing
+  END_DOC
+  character*(*), intent(out)     :: output
+  integer, intent(in)            :: Nint
+  integer(bit_kind), intent(in)  :: string(Nint)
+  integer                        :: i, j, ibuf
+  integer(bit_kind)              :: itemp
+  character*(32)                 :: f
+  
+  write(f,*) '(Z',bit_kind_size/4,'.',bit_kind_size/4,')'
+  ibuf = 0
+  output = ''
+  do i=Nint,1,-1
+    ibuf = ibuf+1
+    write(output(ibuf:ibuf+bit_kind_size/4),f) string(i)
+  enddo
+end
+  
   

src/Bitmask/tests/Makefile

@@ -0,0 +1,33 @@
+OPENMP  =1
+PROFILE =0
+DEBUG  = 0
+
+IRPF90+= -I tests
+
+REF_FILES=$(subst %.irp.f, %.ref, $(wildcard *.irp.f))
+
+.PHONY: clean executables serial_tests parallel_tests
+
+all: clean executables serial_tests parallel_tests
+
+parallel_tests: $(REF_FILES)
+	@echo ; echo "   ----  Running parallel tests ----" ; echo
+	@OMP_NUM_THREADS=10 ${QPACKAGE_ROOT}/scripts/run_tests.py
+
+serial_tests: $(REF_FILES)
+	@echo ; echo "   ----  Running serial tests ----" ; echo
+	@OMP_NUM_THREADS=1 ${QPACKAGE_ROOT}/scripts/run_tests.py
+
+executables: $(wildcard *.irp.f) veryclean
+	$(MAKE) -C ..
+
+%.ref: $(wildcard $(QPACKAGE_ROOT)/data/inputs/*.md5) executables
+	$(QPACKAGE_ROOT)/scripts/create_test_ref.sh $*
+
+clean:
+	$(MAKE) -C .. clean
+
+veryclean:
+	$(MAKE) -C .. veryclean
+
+

src/Bitmask/tests/test_hf.irp.f

@@ -0,0 +1,12 @@
+program test_hf
+ implicit none
+ character*(300) :: h
+ print *, 'mo_tot_num : ', mo_tot_num
+ print *, 'alpha : ', elec_alpha_num
+ call bitstring_to_hexa( h, HF_bitmask(1,1), N_int )
+ print *, 'HF_alpha : 0x'//trim(h)
+ print *, 'beta : ', elec_beta_num
+ call bitstring_to_hexa( h, HF_bitmask(1,2), N_int )
+ print *, 'HF_beta : 0x'//trim(h)
+
+end