LCPQ/quantum_package
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This commit is contained in:
Anthony Scemama 2018-01-05 15:31:08 +01:00
parent ee8d6db3c1
commit 792288600d
2 changed files with 5 additions and 16 deletions
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11
ocaml/Zmatrix.ml
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@ -196,17 +196,6 @@ let rotation_matrix axis angle =
(2. *. (b *. d -. a *. c), (2. *. (b *. d -. a *. c),
2. *. (c *. d +. a *. b), 2. *. (c *. d +. a *. b),
a *. a +. d *. d -. b *. b -. c *. c)] 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)]
*)

10
src/Nuclei/nuclei.irp.f
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@ -203,8 +203,8 @@ BEGIN_PROVIDER [ double precision, nuclear_repulsion ]
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ character*(4), element_name, (0:128)] BEGIN_PROVIDER [ character*(4), element_name, (0:127)]
&BEGIN_PROVIDER [ double precision, element_mass, (0:128) ] &BEGIN_PROVIDER [ double precision, element_mass, (0:127) ]
BEGIN_DOC BEGIN_DOC
! Array of the name of element, sorted by nuclear charge (integer) ! Array of the name of element, sorted by nuclear charge (integer)
END_DOC END_DOC
@ -216,7 +216,7 @@ END_PROVIDER
filename = trim(filename)//'/data/list_element.txt' filename = trim(filename)//'/data/list_element.txt'
iunit = getUnitAndOpen(filename,'r') iunit = getUnitAndOpen(filename,'r')
element_mass(:) = 0.d0 element_mass(:) = 0.d0
do i=0,128 do i=0,127
write(element_name(i),'(I4)') i write(element_name(i),'(I4)') i
enddo enddo
character*(80) :: buffer, dummy character*(80) :: buffer, dummy
@ -232,11 +232,11 @@ END_PROVIDER
IRP_IF MPI IRP_IF MPI
include 'mpif.h' include 'mpif.h'
integer :: ierr 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 if (ierr /= MPI_SUCCESS) then
stop 'Unable to read element_name with MPI' stop 'Unable to read element_name with MPI'
endif 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 if (ierr /= MPI_SUCCESS) then
stop 'Unable to read element_name with MPI' stop 'Unable to read element_name with MPI'
endif endif