mirror of https://gitlab.com/scemama/qmcchem.git
73 lines
2.0 KiB
Fortran
73 lines
2.0 KiB
Fortran
!==========================================================================!
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! PROPERTIES !
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!==========================================================================!
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BEGIN_PROVIDER [ double precision, dipole, (3) ]
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implicit none
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BEGIN_DOC
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! Dipole moment
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END_DOC
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integer :: i
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dipole = 0.d0
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do i=1,nucl_num
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dipole(1) += nucl_coord(i,1)*nucl_charge(i)
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dipole(2) += nucl_coord(i,2)*nucl_charge(i)
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dipole(3) += nucl_coord(i,3)*nucl_charge(i)
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enddo
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do i=1,elec_num
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dipole(1) -= elec_coord(i,1)
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dipole(2) -= elec_coord(i,2)
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dipole(3) -= elec_coord(i,3)
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enddo
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dipole *= 2.541765d0
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dipole_min = min(minval(dipole),dipole_min)
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dipole_max = max(minval(dipole),dipole_max)
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SOFT_TOUCH dipole_min dipole_max
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, wf_extension ]
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implicit none
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BEGIN_DOC
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! Wave function extension
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END_DOC
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wf_extension = 0.d0
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integer :: i
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do i=1,elec_num
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wf_extension += elec_coord(i,1)*elec_coord(i,1) + elec_coord(i,2)*elec_coord(i,2) + elec_coord(i,3)*elec_coord(i,3)
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enddo
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wf_extension_min = min(wf_extension,wf_extension_min)
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wf_extension_max = max(wf_extension,wf_extension_max)
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SOFT_TOUCH wf_extension_min wf_extension_max
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, drift_mod, (size_drift_mod) ]
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implicit none
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BEGIN_DOC
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! Modulus of the drift per electron
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!
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! Dimensions : elec_num
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END_DOC
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integer :: i, j
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do i=1,elec_num
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drift_mod(i) = sqrt( &
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psi_grad_psi_inv_x(i)*psi_grad_psi_inv_x(i) + &
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psi_grad_psi_inv_y(i)*psi_grad_psi_inv_y(i) + &
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psi_grad_psi_inv_z(i)*psi_grad_psi_inv_z(i) )
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enddo
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drift_mod_min = min(minval(drift_mod),drift_mod_min)
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drift_mod_max = max(maxval(drift_mod),drift_mod_max)
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SOFT_TOUCH drift_mod_min drift_mod_max
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END_PROVIDER
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