diff --git a/ocaml/Zmatrix.ml b/ocaml/Zmatrix.ml index 0aae3441..b963479f 100644 --- a/ocaml/Zmatrix.ml +++ b/ocaml/Zmatrix.ml @@ -196,17 +196,6 @@ let rotation_matrix axis angle = (2. *. (b *. d -. a *. c), 2. *. (c *. d +. a *. b), a *. a +. d *. d -. b *. b -. c *. c)] -(* - [(a *. a +. b *. b -. c *. c -. d *. d, - 2. *. (b *. c +. a *. d), - 2. *. (b *. d -. a *. c)); - (2. *. (b *. c -. a *. d), - a *. a +. c *. c -.b *. b -. d *. d, - 2. *. (c *. d +. a *. b)); - (2. *. (b *. d +. a *. c), - 2. *. (c *. d -. a *. b), - a *. a +. d *. d -. b *. b -. c *. c)] -*) diff --git a/src/Nuclei/nuclei.irp.f b/src/Nuclei/nuclei.irp.f index 910e9167..c78228a8 100644 --- a/src/Nuclei/nuclei.irp.f +++ b/src/Nuclei/nuclei.irp.f @@ -203,8 +203,8 @@ BEGIN_PROVIDER [ double precision, nuclear_repulsion ] END_PROVIDER - BEGIN_PROVIDER [ character*(4), element_name, (0:128)] -&BEGIN_PROVIDER [ double precision, element_mass, (0:128) ] + BEGIN_PROVIDER [ character*(4), element_name, (0:127)] +&BEGIN_PROVIDER [ double precision, element_mass, (0:127) ] BEGIN_DOC ! Array of the name of element, sorted by nuclear charge (integer) END_DOC @@ -216,7 +216,7 @@ END_PROVIDER filename = trim(filename)//'/data/list_element.txt' iunit = getUnitAndOpen(filename,'r') element_mass(:) = 0.d0 - do i=0,128 + do i=0,127 write(element_name(i),'(I4)') i enddo character*(80) :: buffer, dummy @@ -232,11 +232,11 @@ END_PROVIDER IRP_IF MPI include 'mpif.h' integer :: ierr - call MPI_BCAST( element_name, size(element_name)*4, MPI_CHARACTER, 0, MPI_COMM_WORLD, ierr) + call MPI_BCAST( element_name, 128*4, MPI_CHARACTER, 0, MPI_COMM_WORLD, ierr) if (ierr /= MPI_SUCCESS) then stop 'Unable to read element_name with MPI' endif - call MPI_BCAST( element_mass, size(element_mass), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr) + call MPI_BCAST( element_mass, 128, MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr) if (ierr /= MPI_SUCCESS) then stop 'Unable to read element_name with MPI' endif