mirror of
https://github.com/pfloos/quack
synced 2024-12-22 20:35:36 +01:00
working on LYP potential
This commit is contained in:
parent
44dfbef766
commit
d2b3d338a2
@ -21,13 +21,16 @@ subroutine ULYP_gga_correlation_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
|
||||
double precision :: vAO,gaAO,gbAO
|
||||
double precision :: ra,rb,r
|
||||
double precision :: ga,gab,gb,g
|
||||
double precision :: dfdra,dfdrb
|
||||
double precision :: fdga,dfdgb
|
||||
double precision :: doda,dodb,ddda,dddb
|
||||
|
||||
double precision :: a,b,c,d
|
||||
double precision :: Cf,omega,delta
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: Fc(nBas,nBas)
|
||||
double precision,intent(out) :: Fc(nBas,nBas,nspin)
|
||||
|
||||
! Prameter of the functional
|
||||
|
||||
@ -40,7 +43,7 @@ subroutine ULYP_gga_correlation_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
|
||||
|
||||
! Compute matrix elements in the AO basis
|
||||
|
||||
Fc(:,:) = 0d0
|
||||
Fc(:,:,:) = 0d0
|
||||
|
||||
do mu=1,nBas
|
||||
do nu=1,nBas
|
||||
@ -62,7 +65,16 @@ subroutine ULYP_gga_correlation_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
|
||||
|
||||
vAO = weight(iG)*AO(mu,iG)*AO(nu,iG)
|
||||
|
||||
Fc(mu,nu) = Fc(mu,nu) + vAO
|
||||
doda = (d/(3d0*r**(4d0/3d0)*(1d0 + d*r**(-1d0/3d0)) + c/(3d0*r**(4d0/3d0)) - 11d0/(3d0*r))*omega
|
||||
dodb = doda
|
||||
|
||||
ddda = - c/3d0*r**(-4d0/3d0) + d**2/(3d0*(1d0 + d*r**(-1d0/3d0))**2)*r**(-5d0/3d0) *
|
||||
- d/(3d0*(1d0 + d*r**(-1d0/3d0))*r**(-4d0/3d0)
|
||||
dddb = ddda
|
||||
|
||||
Fc(mu,nu,1) = Fc(mu,nu,1) + vAO*dfdra
|
||||
|
||||
Fc(mu,nu,2) = Fc(mu,nu,2) + vAO*dfdrb
|
||||
|
||||
gaAO = drho(1,iG,1)*(dAO(1,mu,iG)*AO(nu,iG) + AO(mu,iG)*dAO(1,nu,iG)) &
|
||||
+ drho(2,iG,1)*(dAO(2,mu,iG)*AO(nu,iG) + AO(mu,iG)*dAO(2,nu,iG)) &
|
||||
@ -73,8 +85,13 @@ subroutine ULYP_gga_correlation_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
|
||||
+ drho(2,iG,2)*(dAO(2,mu,iG)*AO(nu,iG) + AO(mu,iG)*dAO(2,nu,iG)) &
|
||||
+ drho(3,iG,2)*(dAO(3,mu,iG)*AO(nu,iG) + AO(mu,iG)*dAO(3,nu,iG))
|
||||
gbAO = weight(iG)*gbAO
|
||||
|
||||
|
||||
dfdga = -a*b*omega*(-rb**2 + 2d0/3d0*r**2 + ra*rb*( - 5d0/2d0 - (delta-11d0)/9d0*ra/r + delta/18d0))
|
||||
dfdgb = -a*b*omega*(-ra**2 + 2d0/3d0*r**2 + ra*rb*( - 5d0/2d0 - (delta-11d0)/9d0*rb/r + delta/18d0))
|
||||
|
||||
Fc(mu,nu) = Fc(mu,nu) + 2d0*gaAO + gbAO
|
||||
Fc(mu,nu,1) = Fc(mu,nu,1) + 2d0*gaAO*dfdga
|
||||
Fc(mu,nu,2) = Fc(mu,nu,2) + 2d0*gbAO*dfdgb
|
||||
|
||||
end if
|
||||
|
||||
|
@ -24,8 +24,23 @@ subroutine unrestricted_gga_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBa
|
||||
|
||||
double precision,intent(out) :: Fc(nBas,nBas,nspin)
|
||||
|
||||
! Coefficients for GGA correlation functional
|
||||
! Select GGA exchange functional
|
||||
|
||||
! Compute GGA correlation matrix in the AO basis
|
||||
select case (DFA)
|
||||
|
||||
case ('LYP')
|
||||
|
||||
call ULYP_gga_correlation_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
|
||||
|
||||
case ('PBE')
|
||||
|
||||
! call UPBE_gga_correlation_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
|
||||
|
||||
case default
|
||||
|
||||
call print_warning('!!! GGA correlation potential not available !!!')
|
||||
stop
|
||||
|
||||
end select
|
||||
|
||||
end subroutine unrestricted_gga_correlation_potential
|
||||
|
Loading…
Reference in New Issue
Block a user