mirror of
https://gitlab.com/scemama/qmcchem.git
synced 2024-11-07 22:53:39 +01:00
73 lines
2.0 KiB
FortranFixed
73 lines
2.0 KiB
FortranFixed
|
!==========================================================================!
|
||
|
|
! PROPERTIES !
|
||
|
|
!==========================================================================!
|
||
|
|
|
||
|
|
|
||
|
|
BEGIN_PROVIDER [ double precision, dipole, (3) ]
|
||
|
|
implicit none
|
||
|
|
BEGIN_DOC
|
||
|
|
! Dipole moment
|
||
|
|
END_DOC
|
||
|
|
|
||
|
|
integer :: i
|
||
|
|
dipole = 0.d0
|
||
|
|
do i=1,nucl_num
|
||
|
|
dipole(1) += nucl_coord(i,1)*nucl_charge(i)
|
||
|
|
dipole(2) += nucl_coord(i,2)*nucl_charge(i)
|
||
|
|
dipole(3) += nucl_coord(i,3)*nucl_charge(i)
|
||
|
|
enddo
|
||
|
|
|
||
|
|
do i=1,elec_num
|
||
|
|
dipole(1) -= elec_coord(i,1)
|
||
|
|
dipole(2) -= elec_coord(i,2)
|
||
|
|
dipole(3) -= elec_coord(i,3)
|
||
|
|
enddo
|
||
|
|
|
||
|
|
dipole *= 2.541765d0
|
||
|
|
dipole_min = min(minval(dipole),dipole_min)
|
||
|
|
dipole_max = max(minval(dipole),dipole_max)
|
||
|
|
SOFT_TOUCH dipole_min dipole_max
|
||
|
|
END_PROVIDER
|
||
|
|
|
||
|
|
BEGIN_PROVIDER [ double precision, wf_extension ]
|
||
|
|
implicit none
|
||
|
|
|
||
|
|
BEGIN_DOC
|
||
|
|
! Wave function extension
|
||
|
|
END_DOC
|
||
|
|
|
||
|
|
wf_extension = 0.d0
|
||
|
|
integer :: i
|
||
|
|
do i=1,elec_num
|
||
|
|
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)
|
||
|
|
enddo
|
||
|
|
|
||
|
|
wf_extension_min = min(wf_extension,wf_extension_min)
|
||
|
|
wf_extension_max = max(wf_extension,wf_extension_max)
|
||
|
|
SOFT_TOUCH wf_extension_min wf_extension_max
|
||
|
|
END_PROVIDER
|
||
|
|
|
||
|
|
|
||
|
|
BEGIN_PROVIDER [ double precision, drift_mod, (size_drift_mod) ]
|
||
|
|
implicit none
|
||
|
|
BEGIN_DOC
|
||
|
|
! Modulus of the drift per electron
|
||
|
|
!
|
||
|
|
! Dimensions : elec_num
|
||
|
|
END_DOC
|
||
|
|
|
||
|
|
integer :: i, j
|
||
|
|
do i=1,elec_num
|
||
|
|
drift_mod(i) = sqrt( &
|
||
|
|
psi_grad_psi_inv_x(i)*psi_grad_psi_inv_x(i) + &
|
||
|
|
psi_grad_psi_inv_y(i)*psi_grad_psi_inv_y(i) + &
|
||
|
|
psi_grad_psi_inv_z(i)*psi_grad_psi_inv_z(i) )
|
||
|
|
enddo
|
||
|
|
drift_mod_min = min(minval(drift_mod),drift_mod_min)
|
||
|
|
drift_mod_max = max(maxval(drift_mod),drift_mod_max)
|
||
|
|
SOFT_TOUCH drift_mod_min drift_mod_max
|
||
|
|
|
||
|
|
END_PROVIDER
|
||
|
|
|
||
|
|
|