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Fixed nuclei.irp.f

This commit is contained in:
Anthony Scemama 2018-01-05 14:39:19 +00:00
parent b88a0eac78
commit 79f6285472
1 changed files with 1 additions and 76 deletions
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77
src/Nuclei/nuclei.irp.f
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@ -31,80 +31,12 @@ BEGIN_PROVIDER [ double precision, nucl_coord, (nucl_num,3) ]
character*(64), parameter :: ft= '(A16, 4(1X,A12 ))'
double precision, parameter :: a0= 0.529177249d0
<<<<<<< HEAD
call write_time(output_Nuclei)
write(output_Nuclei,'(A)') ''
write(output_Nuclei,'(A)') 'Nuclear Coordinates (Angstroms)'
write(output_Nuclei,'(A)') '==============================='
write(output_Nuclei,'(A)') ''
write(output_Nuclei,ft) &
=======
call write_time(6)
write(6,'(A)') ''
write(6,'(A)') 'Input Nuclear Coordinates (Angstroms)'
write(6,'(A)') '====================================='
write(6,'(A)') ''
write(6,ft) &
'================','============','============','============','============'
write(6,*) &
' Atom Charge X Y Z '
write(6,ft) &
'================','============','============','============','============'
do i=1,nucl_num
write(6,f) nucl_label(i), nucl_charge(i), &
nucl_coord_input(i,1)*a0, &
nucl_coord_input(i,2)*a0, &
nucl_coord_input(i,3)*a0
enddo
write(6,ft) &
'================','============','============','============','============'
write(6,'(A)') ''
endif
IRP_IF MPI
include 'mpif.h'
integer :: ierr
call MPI_BCAST( nucl_coord_input, 3*nucl_num, MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
stop 'Unable to read nucl_coord_input with MPI'
endif
IRP_ENDIF
END_PROVIDER
BEGIN_PROVIDER [ double precision, nucl_coord, (nucl_num,3) ]
implicit none
BEGIN_DOC
! Nuclear coordinates in standard orientation
END_DOC
if (mpi_master) then
integer :: i
do i=1,nucl_num
nucl_coord(i,1) = (nucl_coord_input(i,1) - center_of_mass(1))*inertia_tensor_eigenvectors(1,1) + &
(nucl_coord_input(i,2) - center_of_mass(2))*inertia_tensor_eigenvectors(2,1) + &
(nucl_coord_input(i,3) - center_of_mass(3))*inertia_tensor_eigenvectors(3,1)
nucl_coord(i,2) = (nucl_coord_input(i,1) - center_of_mass(1))*inertia_tensor_eigenvectors(1,2) + &
(nucl_coord_input(i,2) - center_of_mass(2))*inertia_tensor_eigenvectors(2,2) + &
(nucl_coord_input(i,3) - center_of_mass(3))*inertia_tensor_eigenvectors(3,2)
nucl_coord(i,3) = (nucl_coord_input(i,1) - center_of_mass(1))*inertia_tensor_eigenvectors(1,3) + &
(nucl_coord_input(i,2) - center_of_mass(2))*inertia_tensor_eigenvectors(2,3) + &
(nucl_coord_input(i,3) - center_of_mass(3))*inertia_tensor_eigenvectors(3,3)
enddo
character*(64), parameter :: f = '(A16, 4(1X,F12.6))'
character*(64), parameter :: ft= '(A16, 4(1X,A12 ))'
double precision, parameter :: a0= 0.529177249d0
call write_time(6)
write(6,'(A)') ''
write(6,'(A)') 'Nuclear Coordinates (Angstroms)'
write(6,'(A)') '==============================='
write(6,'(A)') ''
write(6,ft) &
>>>>>>> 9bc0215d... Removed output variables
'================','============','============','============','============'
write(6,*) &
' Atom Charge X Y Z '
@ -257,16 +189,9 @@ BEGIN_PROVIDER [ double precision, nuclear_repulsion ]
enddo
nuclear_repulsion *= 0.5d0
end if
<<<<<<< HEAD
call write_time(output_Nuclei)
call write_double(output_Nuclei,nuclear_repulsion, &
=======
call write_time(6)
call write_double(6,nuclear_repulsion, &
>>>>>>> 9bc0215d... Removed output variables
'Nuclear repulsion energy')
call write_double(6,nuclear_repulsion,'Nuclear repulsion energy')
if (disk_access_nuclear_repulsion.EQ.'Write') then
if (mpi_master) then