mirror of
https://github.com/TREX-CoE/irpjast.git
synced 2024-07-23 03:07:47 +02:00
42 lines
887 B
FortranFixed
42 lines
887 B
FortranFixed
|
BEGIN_PROVIDER [ double precision, kappa ]
|
||
|
|
implicit none
|
||
|
|
BEGIN_DOC
|
||
|
|
! Constant in rescaling
|
||
|
|
END_DOC
|
||
|
|
kappa = 1.5d0
|
||
|
|
END_PROVIDER
|
||
|
|
|
||
|
|
BEGIN_PROVIDER [ double precision, kappa_inv ]
|
||
|
|
implicit none
|
||
|
|
BEGIN_DOC
|
||
|
|
! inverse of kappa
|
||
|
|
END_DOC
|
||
|
|
kappa_inv = 1.d0/kappa
|
||
|
|
END_PROVIDER
|
||
|
|
|
||
|
|
BEGIN_PROVIDER [ double precision, rescale_ee, (nelec, nelec) ]
|
||
|
|
implicit none
|
||
|
|
BEGIN_DOC
|
||
|
|
! R = (1 - exp(-kappa r))/kappa for electron-electron
|
||
|
|
END_DOC
|
||
|
|
integer :: i, j
|
||
|
|
do j=1,nelec
|
||
|
|
do i=1,nelec
|
||
|
|
rescale_ee(i, j) = (1.d0 - dexp(-kappa * elec_dist(i, j))) * kappa_inv
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
END_PROVIDER
|
||
|
|
|
||
|
|
BEGIN_PROVIDER [ double precision, rescale_en, (nelec, nnuc) ]
|
||
|
|
implicit none
|
||
|
|
BEGIN_DOC
|
||
|
|
! R = (1 - exp(-kappa r))/kappa for electron-nucleus
|
||
|
|
END_DOC
|
||
|
|
integer :: i, j
|
||
|
|
do j = 1, nnuc
|
||
|
|
do i = 1, nelec
|
||
|
|
rescale_en(i,j) = (1.d0 - dexp(-kappa * elnuc_dist(i,j))) * kappa_inv
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
END_PROVIDER
|