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working on LYP potential

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This commit is contained in:
Pierre-Francois Loos 2021-02-12 22:34:20 +01:00
parent 44dfbef766
commit d2b3d338a2
2 changed files with 38 additions and 6 deletions
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25
src/eDFT/ULYP_gga_correlation_potential.f90
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@ -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

19
src/eDFT/unrestricted_gga_correlation_potential.f90
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@ -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