mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-05 05:33:56 +01:00
123 lines
4.4 KiB
Fortran
123 lines
4.4 KiB
Fortran
subroutine point_to_standard_orientation(point_in,point_out)
|
|
implicit none
|
|
double precision, intent(in) :: point_in(3)
|
|
double precision, intent(out) :: point_out(3)
|
|
BEGIN_DOC
|
|
! Returns the coordinates of a point in the standard orientation
|
|
END_DOC
|
|
double precision :: point_tmp(3)
|
|
|
|
point_tmp(1) = point_in(1) - center_of_mass(1)
|
|
point_tmp(2) = point_in(2) - center_of_mass(2)
|
|
point_tmp(3) = point_in(3) - center_of_mass(3)
|
|
|
|
point_out(1) = point_tmp(1)*inertia_tensor_eigenvectors(1,1) + &
|
|
point_tmp(2)*inertia_tensor_eigenvectors(2,1) + &
|
|
point_tmp(3)*inertia_tensor_eigenvectors(3,1)
|
|
|
|
point_out(2) = point_tmp(1)*inertia_tensor_eigenvectors(1,2) + &
|
|
point_tmp(2)*inertia_tensor_eigenvectors(2,2) + &
|
|
point_tmp(3)*inertia_tensor_eigenvectors(3,2)
|
|
|
|
point_out(3) = point_tmp(1)*inertia_tensor_eigenvectors(1,3) + &
|
|
point_tmp(2)*inertia_tensor_eigenvectors(2,3) + &
|
|
point_tmp(3)*inertia_tensor_eigenvectors(3,3)
|
|
|
|
end
|
|
|
|
subroutine point_to_input_orientation(point_in,point_out)
|
|
implicit none
|
|
double precision, intent(in) :: point_in(3)
|
|
double precision, intent(out) :: point_out(3)
|
|
BEGIN_DOC
|
|
! Returns the coordinates of a point in the input orientation
|
|
END_DOC
|
|
double precision :: point_tmp(3)
|
|
|
|
point_tmp(1) = point_in(1)*inertia_tensor_eigenvectors(1,1) + &
|
|
point_in(2)*inertia_tensor_eigenvectors(1,2) + &
|
|
point_in(3)*inertia_tensor_eigenvectors(1,3)
|
|
|
|
point_tmp(2) = point_in(1)*inertia_tensor_eigenvectors(2,1) + &
|
|
point_in(2)*inertia_tensor_eigenvectors(2,2) + &
|
|
point_in(3)*inertia_tensor_eigenvectors(2,3)
|
|
|
|
point_tmp(3) = point_in(1)*inertia_tensor_eigenvectors(3,1) + &
|
|
point_in(2)*inertia_tensor_eigenvectors(3,2) + &
|
|
point_in(3)*inertia_tensor_eigenvectors(3,3)
|
|
|
|
point_out(1) = point_tmp(1) + center_of_mass(1)
|
|
point_out(2) = point_tmp(2) + center_of_mass(2)
|
|
point_out(3) = point_tmp(3) + center_of_mass(3)
|
|
|
|
end
|
|
|
|
BEGIN_PROVIDER [ double precision, nucl_coord_sym, (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
|
|
call point_to_standard_orientation(nucl_coord(i,:), nucl_coord_sym(i,:))
|
|
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 in standard orientation (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_sym(i,1)*a0, &
|
|
nucl_coord_sym(i,2)*a0, &
|
|
nucl_coord_sym(i,3)*a0
|
|
enddo
|
|
write(6,ft) &
|
|
'================','============','============','============','============'
|
|
write(6,'(A)') ''
|
|
|
|
endif
|
|
|
|
IRP_IF MPI
|
|
include 'mpif.h'
|
|
integer :: ierr
|
|
call MPI_BCAST( nucl_coord_sym, 3*nucl_num, MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
|
|
if (ierr /= MPI_SUCCESS) then
|
|
stop 'Unable to read nucl_coord_sym with MPI'
|
|
endif
|
|
IRP_ENDIF
|
|
|
|
END_PROVIDER
|
|
|
|
|
|
BEGIN_PROVIDER [ double precision, nucl_coord_sym_transp, (3,nucl_num) ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Transposed array of nucl_coord
|
|
END_DOC
|
|
integer :: i, k
|
|
nucl_coord_sym_transp = 0.d0
|
|
|
|
do i=1,nucl_num
|
|
nucl_coord_sym_transp(1,i) = nucl_coord_sym(i,1)
|
|
nucl_coord_sym_transp(2,i) = nucl_coord_sym(i,2)
|
|
nucl_coord_sym_transp(3,i) = nucl_coord_sym(i,3)
|
|
enddo
|
|
END_PROVIDER
|
|
|
|
|