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https://github.com/pfloos/quack
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109 lines
3.5 KiB
Fortran
109 lines
3.5 KiB
Fortran
subroutine AO_values(doDrift,nBas,nShell,nWalk,CenterShell,TotAngMomShell,KShell,DShell,ExpShell,r,AO,dAO)
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! Compute values of the AOs and their derivatives (if required)
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implicit none
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include 'parameters.h'
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! Input variables
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logical,intent(in) :: doDrift
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integer,intent(in) :: nBas,nShell,nWalk
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double precision,intent(in) :: CenterShell(maxShell,3)
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integer,intent(in) :: TotAngMomShell(maxShell),KShell(maxShell)
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double precision,intent(in) :: DShell(maxShell,maxK),ExpShell(maxShell,maxK)
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double precision,intent(in) :: r(nWalk,2,3)
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! Local variables
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integer :: atot,nShellFunction,a(3)
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integer,allocatable :: ShellFunction(:,:)
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double precision :: rASq,xA,yA,zA,norm_coeff,prim
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integer :: iSh,iShF,iK,iW,iEl,iBas,ixyz
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! Output variables
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double precision,intent(out) :: AO(nWalk,2,nBas),dAO(nWalk,2,3,nBas)
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! Initialization
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AO = 0d0
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if(doDrift) dAO = 0d0
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iBas = 0
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!------------------------------------------------------------------------
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! Loops over shells
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!------------------------------------------------------------------------
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do iSh=1,nShell
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atot = TotAngMomShell(iSh)
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nShellFunction = (atot*atot + 3*atot + 2)/2
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allocate(ShellFunction(1:nShellFunction,1:3))
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call generate_shell(atot,nShellFunction,ShellFunction)
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do iShF=1,nShellFunction
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iBas = iBas + 1
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a(1) = ShellFunction(iShF,1)
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a(2) = ShellFunction(iShF,2)
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a(3) = ShellFunction(iShF,3)
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do iW=1,nWalk
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do iEl=1,2
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xA = r(iW,iEl,1) - CenterShell(iSh,1)
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yA = r(iW,iEl,2) - CenterShell(iSh,2)
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zA = r(iW,iEl,3) - CenterShell(iSh,3)
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! Calculate distance for exponential
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rASq = xA**2 + yA**2 + zA**2
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!------------------------------------------------------------------------
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! Loops over contraction degrees
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!-------------------------------------------------------------------------
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do iK=1,KShell(iSh)
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! Calculate the exponential part
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prim = DShell(iSh,iK)*norm_coeff(ExpShell(iSh,iK),a)*exp(-ExpShell(iSh,iK)*rASq)
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AO(iW,iEl,iBas) = AO(iW,iEl,iBas) + prim
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if(doDrift) then
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prim = -2d0*ExpShell(iSh,iK)*prim
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do ixyz=1,3
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dAO(iW,iEl,ixyz,iBas) = dAO(iW,iEl,ixyz,iBas) + prim
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enddo
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endif
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enddo
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if(doDrift) then
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dAO(iW,iEl,1,iBas) = xA**(a(1)+1)*yA**a(2)*zA**a(3)*dAO(iW,iEl,1,iBas)
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if(a(1) > 0) dAO(iW,iEl,1,iBas) = dAO(iW,iEl,1,iBas) + dble(a(1))*xA**(a(1)-1)*yA**a(2)*zA**a(3)*AO(iW,iEl,iBas)
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dAO(iW,iEl,2,iBas) = xA**a(1)*yA**(a(2)+1)*zA**a(3)*dAO(iW,iEl,2,iBas)
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if(a(2) > 0) dAO(iW,iEl,2,iBas) = dAO(iW,iEl,2,iBas) + dble(a(2))*xA**a(1)*yA**(a(2)-1)*zA**a(3)*AO(iW,iEl,iBas)
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dAO(iW,iEl,3,iBas) = xA**a(1)*yA**a(2)*zA**(a(3)+1)*dAO(iW,iEl,3,iBas)
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if(a(3) > 0) dAO(iW,iEl,3,iBas) = dAO(iW,iEl,3,iBas) + dble(a(3))*xA**a(1)*yA**a(2)*zA**(a(3)-1)*AO(iW,iEl,iBas)
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endif
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! Calculate polynmial part
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AO(iW,iEl,iBas) = xA**a(1)*yA**a(2)*zA**a(3)*AO(iW,iEl,iBas)
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enddo
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enddo
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enddo
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deallocate(ShellFunction)
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enddo
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!------------------------------------------------------------------------
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! End loops over shells
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!------------------------------------------------------------------------
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end subroutine AO_values
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