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50 lines
1.4 KiB
Fortran
50 lines
1.4 KiB
Fortran
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subroutine rotate_nuclei(phi,theta,psi,nucl_centers,n_nucl,nucl_centers_after)
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implicit none
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BEGIN_DOC
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! routine that rotates a set of nuclei according to three axis corresponding to angles phi, theta, psi.
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END_DOC
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double precision, intent(in) :: phi,theta,psi
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double precision, intent(in) :: nucl_centers(3,n_nucl)
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integer, intent(in) :: n_nucl
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double precision, intent(out):: nucl_centers_after(3,n_nucl)
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double precision :: r_mat(3,3)
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call r_phi_theta_psi_matrix(phi,theta,psi,r_mat)
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call get_AB_prod(r_mat,3,3,nucl_centers,n_nucl,nucl_centers_after)
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end
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subroutine r_phi_theta_psi_matrix(phi,theta,psi,r_mat)
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implicit none
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BEGIN_DOC
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! routine that creates the rotation matrix corresponding to phi,theta,psi
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!
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! according to conventions in MDFT code
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END_DOC
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double precision, intent(in) :: phi,theta,psi
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double precision, intent(out):: r_mat(3,3)
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double precision :: ctheta, stheta
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double precision :: cphi , sphi
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double precision :: cpsi , spsi
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ctheta = dcos(theta)
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cphi = dcos(phi)
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cpsi = dcos(psi)
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stheta = dsin(theta)
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sphi = dsin(phi)
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spsi = dsin(psi)
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r_mat(1,1) = ctheta*cphi*cpsi-sphi*spsi
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r_mat(1,2) = -ctheta*cphi*spsi-sphi*cpsi
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r_mat(1,3) = stheta*cphi
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r_mat(2,1) = ctheta*sphi*cpsi+cphi*spsi
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r_mat(2,2) = -ctheta*sphi*spsi+cphi*cpsi
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r_mat(2,3) = stheta*sphi
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r_mat(3,1) = -stheta*cpsi
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r_mat(3,2) = stheta*spsi
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r_mat(3,3) = ctheta
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end
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