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potential for LYP done

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This commit is contained in:
Pierre-Francois Loos 2021-02-13 16:06:38 +01:00
parent d2b3d338a2
commit e505d6d1a2
2 changed files with 68 additions and 13 deletions
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2
input/dft
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@ -13,7 +13,7 @@
# GGA = 2: LYP,PBE
# Hybrid = 4:
# Hartree-Fock = 666
0 H
2 LYP
# quadrature grid SG-n
1
# Number of states in ensemble (nEns)

79
src/eDFT/ULYP_gga_correlation_potential.f90
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@ -22,8 +22,8 @@ subroutine ULYP_gga_correlation_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
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 :: dfdga,dfdgab,dfdgb
double precision :: dodra,dodrb,dddra,dddrb
double precision :: a,b,c,d
double precision :: Cf,omega,delta
@ -65,12 +65,67 @@ subroutine ULYP_gga_correlation_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
vAO = weight(iG)*AO(mu,iG)*AO(nu,iG)
doda = (d/(3d0*r**(4d0/3d0)*(1d0 + d*r**(-1d0/3d0)) + c/(3d0*r**(4d0/3d0)) - 11d0/(3d0*r))*omega
dodb = doda
dodra = (d/(3d0*r**(4d0/3d0)*(1d0 + d*r**(-1d0/3d0)) + c/(3d0*r**(4d0/3d0)) - 11d0/(3d0*r)))*omega
dodrb = dodra
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
dddra = - 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))
dddrb = dddra
dfdra = - 4d0*a/(1d0 + d*r**(-1d0/3d0))*rb/r &
- 4d0/3d0*a*d/(1d0 + d*r**(-1d0/3d0))**2*ra*rb/r**(7d0/3d0) &
+ 4d0*a/(1d0 + d*r**(-1d0/3d0))*ra*rb/r &
- a*b*omega*rb*( &
+ 2d0**(11d0/3d0)*Cf*(ra**(8d0/3d0) + rb**(8d0/3d0)) &
+ (47d0/18d0 - 7d0*delta/18d0)*g &
- (5d0/2d0 - delta/18d0)*(ga + gb) &
- (delta - 11d0)/9d0*(ra/r*ga + rb/r*gb) &
- 4d0/3d0*r/rb*g &
+ (4d0/3d0*r/rb - 2d0*ra/rb)*gb &
+ 4d0/3d0*r/rb*ga ) &
- a*b*omega*ra*rb*( &
+ 8d0/3d0*2d0**(11d0/3d0)*Cf*ra**(5d0/3d0) &
- 7d0*dddra/18d0*g &
+ dddra/18d0*(ga + gb) &
- dddra/9d0*(ra/r*ga + rb/r*gb) &
- (delta - 11d0)/(9d0*r)*(-ra/r*ga - rb/r*gb + ga) ) &
- a*b*dodra*ra*rb*( &
+ 2d0**(11d0/3d0)*Cf*(ra**(8d0/3d0) + rb**(8d0/3d0)) &
+ (47d0/18d0 - 7d0*delta/18d0)*g &
- (5d0/2d0 - delta/18d0)*(ga + gb) &
- (delta - 11d0)/9d0*(ra/r*ga + rb/r*gb) ) &
- a*b*dodra*( &
- 2d0*r**2/3d0*g &
+ (2d0*r**2/3d0 - ra**2)*gb &
+ (2d0*r**2/3d0 - rb**2)*ga )
dfdrb = - 4d0*a/(1d0 + d*r**(-1d0/3d0))*ra/r &
- 4d0/3d0*a*d/(1d0 + d*r**(-1d0/3d0))**2*ra*rb/r**(7d0/3d0) &
+ 4d0*a/(1d0 + d*r**(-1d0/3d0))*ra*rb/r &
- a*b*omega*ra*( &
+ 2d0**(11d0/3d0)*Cf*(ra**(8d0/3d0) + rb**(8d0/3d0)) &
+ (47d0/18d0 - 7d0*delta/18d0)*g &
- (5d0/2d0 - delta/18d0)*(ga + gb) &
- (delta - 11d0)/9d0*(ra/r*ga + rb/r*gb) &
- 4d0/3d0*r/ra*g &
+ (4d0/3d0*r/ra - 2d0*ra/rb)*ga &
+ 4d0/3d0*r/ra*gb ) &
- a*b*omega*ra*rb*( &
+ 8d0/3d0*2d0**(11d0/3d0)*Cf*rb**(5d0/3d0) &
- 7d0*dddrb/18d0*g &
+ dddrb/18d0*(ga + gb) &
- dddrb/9d0*(ra/r*ga + rb/r*gb) &
- (delta - 11d0)/(9d0*r)*(-ra/r*ga - rb/r*gb + gb) ) &
- a*b*dodrb*ra*rb*( &
+ 2d0**(11d0/3d0)*Cf*(ra**(8d0/3d0) + rb**(8d0/3d0)) &
+ (47d0/18d0 - 7d0*delta/18d0)*g &
- (5d0/2d0 - delta/18d0)*(ga + gb) &
- (delta - 11d0)/9d0*(ra/r*ga + rb/r*gb) ) &
- a*b*dodrb*( &
- 2d0*r**2/3d0*g &
+ (2d0*r**2/3d0 - ra**2)*gb &
+ (2d0*r**2/3d0 - rb**2)*ga )
Fc(mu,nu,1) = Fc(mu,nu,1) + vAO*dfdra
@ -86,12 +141,12 @@ subroutine ULYP_gga_correlation_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
+ 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))
dfdga = -a*b*omega*(-rb**2 + ra*rb*(1d0/9d0 - (delta-11d0)/9d0*ra/r - delta/3d0))
dfdgab = -a*b*omega*(-2d0/3d0*r**2 + ra*rb*(47d0/18d0 - 7d0*delta/18d0))
dfdgb = -a*b*omega*(-ra**2 + ra*rb*(1d0/9d0 - (delta-11d0)/9d0*rb/r - delta/3d0))
Fc(mu,nu,1) = Fc(mu,nu,1) + 2d0*gaAO*dfdga
Fc(mu,nu,2) = Fc(mu,nu,2) + 2d0*gbAO*dfdgb
Fc(mu,nu,1) = Fc(mu,nu,1) + 2d0*gaAO*dfdga + gbAO*dfdgab
Fc(mu,nu,2) = Fc(mu,nu,2) + 2d0*gbAO*dfdgb + gaAO*dfdgab
end if