mirror of
https://github.com/nwchemgit/nwchem.git
synced 2026-07-28 22:25:48 -04:00
...EJB
This commit is contained in:
parent
febb1c61c0
commit
1514c802c8
2 changed files with 404 additions and 496 deletions
|
|
@ -1,3 +1,4 @@
|
|||
c $Id: nwpw_gaunt.F 21176 2011-10-10 06:35:49Z d3y133 $
|
||||
|
||||
* ***********************************
|
||||
* * *
|
||||
|
|
@ -519,6 +520,62 @@ c double precision theta_lm !*RESULT*
|
|||
return
|
||||
end
|
||||
|
||||
|
||||
c! *************************************************
|
||||
c!
|
||||
c! Name : drtheta_lm
|
||||
c!
|
||||
c!
|
||||
c! Purpose : calculates drtheta_lm for a scalar cos_theta
|
||||
c! such that
|
||||
c! {cos(|m|*phi) m>0
|
||||
c! dT_lm(cos_theta,phi)/dtheta = drtheta_lm(cos_theta)*{1 m==0
|
||||
c! {sin(|m|*phi) m<0
|
||||
c!
|
||||
c!
|
||||
c! *************************************************
|
||||
double precision function drtheta_lm(l,m,cos_theta)
|
||||
implicit none
|
||||
integer l,m
|
||||
double precision cos_theta
|
||||
|
||||
!*** local variables ***
|
||||
integer i,mod_m
|
||||
double precision coeff,twopi,fourpi,f
|
||||
|
||||
!*** external functions ***
|
||||
double precision rlegendre_lm
|
||||
external rlegendre_lm
|
||||
|
||||
twopi = 8.0d0*datan(1.0d0)
|
||||
|
||||
mod_m = abs(m)
|
||||
if (mod_m.gt.l)
|
||||
>write(*,*) 'parameter out of order in function rtheta_lm'
|
||||
|
||||
! *** find coefficient ***
|
||||
if (mod_m.eq.0) then
|
||||
coeff= 0.5d0
|
||||
else if (mod_m.gt.0) then
|
||||
coeff= 1.0d0
|
||||
do i=1,2*mod_m
|
||||
coeff = coeff/dble(l-mod_m+i)
|
||||
end do
|
||||
endif
|
||||
coeff = coeff*(2*l+1)/twopi
|
||||
coeff = dsqrt(coeff)
|
||||
if (mod_m.lt.l) then
|
||||
f = coeff*(-mod_m*cos_theta*rlegendre_lm(l,mod_m,cos_theta)
|
||||
> + rlegendre_lm(l,mod_m+1,cos_theta))
|
||||
else
|
||||
f = coeff*(-mod_m*cos_theta*rlegendre_lm(l,mod_m,cos_theta))
|
||||
end if
|
||||
drtheta_lm = f
|
||||
return
|
||||
end
|
||||
|
||||
|
||||
|
||||
c! *************************************************
|
||||
c!
|
||||
c! Name : ytheta_lm
|
||||
|
|
@ -761,4 +818,3 @@ c! *************************************************
|
|||
return
|
||||
end
|
||||
|
||||
c $Id: nwpw_gaunt.F 21176 2011-10-10 06:35:49Z d3y133 $
|
||||
|
|
|
|||
File diff suppressed because it is too large
Load diff
Loading…
Add table
Add a link
Reference in a new issue