mirror of https://github.com/TREX-CoE/irpjast.git
142 lines
2.9 KiB
Fortran
142 lines
2.9 KiB
Fortran
BEGIN_PROVIDER [integer, naord]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Expansion order for f_en
|
|
END_DOC
|
|
naord = 5
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [integer, nbord]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Expansion order for f_ee
|
|
END_DOC
|
|
nbord = 5
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [integer, ncord]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Expansion order for f_een
|
|
END_DOC
|
|
ncord = 5
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [integer, dim_cord_vect]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Recomputes the length of the unique C coefficients
|
|
END_DOC
|
|
integer :: k, p, l, lmax
|
|
|
|
dim_cord_vect = 0
|
|
|
|
do p = 2, ncord
|
|
do k = p - 1, 0, -1
|
|
if ( k /= 0 ) then
|
|
lmax = p - k
|
|
else
|
|
lmax = p - k - 2
|
|
end if
|
|
do l = lmax, 0, -1
|
|
if (iand(p - k - l, 1) == 1) cycle
|
|
dim_cord_vect = dim_cord_vect + 1
|
|
end do
|
|
end do
|
|
end do
|
|
|
|
END_PROVIDER
|
|
|
|
|
|
BEGIN_PROVIDER [ integer, lkpm_of_cindex, (4,dim_cord_vect) ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Transform l,k,p into a consecutive index
|
|
END_DOC
|
|
integer :: p,k,l,lmax,m
|
|
integer :: kk
|
|
kk=0
|
|
do p = 2, ncord
|
|
do k = p - 1, 0, -1
|
|
if ( k /= 0 ) then
|
|
lmax = p - k
|
|
else
|
|
lmax = p - k - 2
|
|
end if
|
|
do l = lmax, 0, -1
|
|
if (iand(p - k - l, 1) == 1) cycle
|
|
m = (p - k - l) / 2
|
|
kk = kk+1
|
|
lkpm_of_cindex(1,kk) = l
|
|
lkpm_of_cindex(2,kk) = k
|
|
lkpm_of_cindex(3,kk) = p
|
|
lkpm_of_cindex(4,kk) = m
|
|
enddo
|
|
enddo
|
|
enddo
|
|
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [double precision, aord_vect, (naord + 1, typenuc)]
|
|
&BEGIN_PROVIDER [double precision, bord_vect, (nbord + 1)]
|
|
&BEGIN_PROVIDER [double precision, cord_vect, (dim_cord_vect, typenuc)]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Read Jastow coefficients from file
|
|
END_DOC
|
|
PROVIDE naord
|
|
PROVIDE nbord
|
|
PROVIDE ncord
|
|
character(len=*), parameter :: FILE_NAME = "jast_coeffs.txt"
|
|
integer :: i, fu, rc
|
|
|
|
open(action='read', file=FILE_NAME, iostat=rc, newunit=fu)
|
|
|
|
read(fu, *) aord_vect
|
|
read(fu, *) bord_vect
|
|
read(fu, *) cord_vect
|
|
|
|
close(fu)
|
|
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [ double precision, cord_vect_full, (dim_cord_vect, nnuc) ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! cord_vect for all atoms
|
|
END_DOC
|
|
integer :: a
|
|
do a=1,nnuc
|
|
cord_vect_full(1:dim_cord_vect,a) = cord_vect(1:dim_cord_vect,typenuc_arr(a))
|
|
enddo
|
|
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [ double precision, cord_vect_lkp, (0:ncord-1, 0:ncord-1, 2:ncord, typenuc) ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Creates c-tensor with right order of the indexes p, k, l
|
|
END_DOC
|
|
integer :: alpha, l, k, p, lmax, cindex
|
|
|
|
cord_vect_lkp = 0.0d0
|
|
do alpha = 1, typenuc
|
|
cindex = 0
|
|
do p = 2, ncord
|
|
do k = p - 1, 0, -1
|
|
if ( k /= 0 ) then
|
|
lmax = p - k
|
|
else
|
|
lmax = p - k - 2
|
|
end if
|
|
do l = lmax, 0, -1
|
|
if (iand(p - k - l, 1) == 1) cycle
|
|
cindex = cindex + 1
|
|
cord_vect_lkp(l, k, p, alpha) = cord_vect(cindex, alpha)
|
|
end do
|
|
end do
|
|
end do
|
|
end do
|
|
|
|
END_PROVIDER
|