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https://github.com/LCPQ/quantum_package
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Minor changes
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ee8d6db3c1
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@ -196,17 +196,6 @@ let rotation_matrix axis angle =
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(2. *. (b *. d -. a *. c),
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2. *. (c *. d +. a *. b),
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a *. a +. d *. d -. b *. b -. c *. c)]
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(*
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[(a *. a +. b *. b -. c *. c -. d *. d,
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2. *. (b *. c +. a *. d),
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2. *. (b *. d -. a *. c));
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(2. *. (b *. c -. a *. d),
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a *. a +. c *. c -.b *. b -. d *. d,
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2. *. (c *. d +. a *. b));
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(2. *. (b *. d +. a *. c),
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2. *. (c *. d -. a *. b),
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a *. a +. d *. d -. b *. b -. c *. c)]
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*)
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@ -203,8 +203,8 @@ BEGIN_PROVIDER [ double precision, nuclear_repulsion ]
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END_PROVIDER
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BEGIN_PROVIDER [ character*(4), element_name, (0:128)]
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&BEGIN_PROVIDER [ double precision, element_mass, (0:128) ]
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BEGIN_PROVIDER [ character*(4), element_name, (0:127)]
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&BEGIN_PROVIDER [ double precision, element_mass, (0:127) ]
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BEGIN_DOC
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! Array of the name of element, sorted by nuclear charge (integer)
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END_DOC
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@ -216,7 +216,7 @@ END_PROVIDER
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filename = trim(filename)//'/data/list_element.txt'
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iunit = getUnitAndOpen(filename,'r')
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element_mass(:) = 0.d0
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do i=0,128
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do i=0,127
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write(element_name(i),'(I4)') i
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enddo
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character*(80) :: buffer, dummy
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@ -232,11 +232,11 @@ END_PROVIDER
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IRP_IF MPI
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include 'mpif.h'
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integer :: ierr
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call MPI_BCAST( element_name, size(element_name)*4, MPI_CHARACTER, 0, MPI_COMM_WORLD, ierr)
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call MPI_BCAST( element_name, 128*4, MPI_CHARACTER, 0, MPI_COMM_WORLD, ierr)
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if (ierr /= MPI_SUCCESS) then
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stop 'Unable to read element_name with MPI'
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endif
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call MPI_BCAST( element_mass, size(element_mass), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
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call MPI_BCAST( element_mass, 128, MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
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if (ierr /= MPI_SUCCESS) then
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stop 'Unable to read element_name with MPI'
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endif
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