mirror of
https://github.com/pfloos/quack
synced 2024-08-28 23:32:04 +02:00
LYP done
This commit is contained in:
parent
e505d6d1a2
commit
337e801ecd
@ -6,7 +6,7 @@
|
|||||||
# GGA = 2: B88,G96,PBE
|
# GGA = 2: B88,G96,PBE
|
||||||
# Hybrid = 4: B3LYP,PBE0
|
# Hybrid = 4: B3LYP,PBE0
|
||||||
# Hartree-Fock = 666
|
# Hartree-Fock = 666
|
||||||
2 B88
|
1 S51
|
||||||
# correlation rung:
|
# correlation rung:
|
||||||
# Hartree = 0: H
|
# Hartree = 0: H
|
||||||
# LDA = 1: VWN5,eVWN5
|
# LDA = 1: VWN5,eVWN5
|
||||||
@ -19,8 +19,8 @@
|
|||||||
# Number of states in ensemble (nEns)
|
# Number of states in ensemble (nEns)
|
||||||
3
|
3
|
||||||
# occupation numbers
|
# occupation numbers
|
||||||
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
1 1 0 0 0 0 0 0 0 0 0 0 0 0 0
|
||||||
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
1 1 0 0 0 0 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
||||||
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
||||||
|
@ -47,10 +47,10 @@ subroutine ULYP_gga_correlation_energy(nGrid,weight,rho,drho,Ec)
|
|||||||
|
|
||||||
if(r > threshold) then
|
if(r > threshold) then
|
||||||
|
|
||||||
ga = drho(1,iG,1)**2 + drho(2,iG,1)**2 + drho(3,iG,1)**2
|
ga = drho(1,iG,1)*drho(1,iG,1) + drho(2,iG,1)*drho(2,iG,1) + drho(3,iG,1)*drho(3,iG,1)
|
||||||
gb = drho(1,iG,2)**2 + drho(2,iG,2)**2 + drho(3,iG,2)**2
|
gb = drho(1,iG,2)*drho(1,iG,2) + drho(2,iG,2)*drho(2,iG,2) + drho(3,iG,2)*drho(3,iG,2)
|
||||||
gab = drho(1,iG,1)*drho(1,iG,2) + drho(2,iG,1)*drho(2,iG,2) + drho(3,iG,1)*drho(3,iG,2)
|
gab = drho(1,iG,1)*drho(1,iG,2) + drho(2,iG,1)*drho(2,iG,2) + drho(3,iG,1)*drho(3,iG,2)
|
||||||
g = ga + gab + gb
|
g = ga + 2d0*gab + gb
|
||||||
|
|
||||||
omega = exp(-c*r**(-1d0/3d0))/(1d0 + d*r**(-1d0/3d0))*r**(-11d0/3d0)
|
omega = exp(-c*r**(-1d0/3d0))/(1d0 + d*r**(-1d0/3d0))*r**(-11d0/3d0)
|
||||||
delta = c*r**(-1d0/3d0) + d*r**(-1d0/3d0)/(1d0 + d*r**(-1d0/3d0))
|
delta = c*r**(-1d0/3d0) + d*r**(-1d0/3d0)/(1d0 + d*r**(-1d0/3d0))
|
||||||
|
@ -55,27 +55,27 @@ subroutine ULYP_gga_correlation_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
|
|||||||
|
|
||||||
if(r > threshold) then
|
if(r > threshold) then
|
||||||
|
|
||||||
ga = drho(1,iG,1)**2 + drho(2,iG,1)**2 + drho(3,iG,1)**2
|
ga = drho(1,iG,1)*drho(1,iG,1) + drho(2,iG,1)*drho(2,iG,1) + drho(3,iG,1)*drho(3,iG,1)
|
||||||
gb = drho(1,iG,2)**2 + drho(2,iG,2)**2 + drho(3,iG,2)**2
|
gb = drho(1,iG,2)*drho(1,iG,2) + drho(2,iG,2)*drho(2,iG,2) + drho(3,iG,2)*drho(3,iG,2)
|
||||||
gab = drho(1,iG,1)*drho(1,iG,2) + drho(2,iG,1)*drho(2,iG,2) + drho(3,iG,1)*drho(3,iG,2)
|
gab = drho(1,iG,1)*drho(1,iG,2) + drho(2,iG,1)*drho(2,iG,2) + drho(3,iG,1)*drho(3,iG,2)
|
||||||
g = ga + gab + gb
|
g = ga + 2d0*gab + gb
|
||||||
|
|
||||||
omega = exp(-c*r**(-1d0/3d0))/(1d0 + d*r**(-1d0/3d0))*r**(-11d0/3d0)
|
omega = exp(-c*r**(-1d0/3d0))/(1d0 + d*r**(-1d0/3d0))*r**(-11d0/3d0)
|
||||||
delta = c*r**(-1d0/3d0) + d*r**(-1d0/3d0)/(1d0 + d*r**(-1d0/3d0))
|
delta = c*r**(-1d0/3d0) + d*r**(-1d0/3d0)/(1d0 + d*r**(-1d0/3d0))
|
||||||
|
|
||||||
vAO = weight(iG)*AO(mu,iG)*AO(nu,iG)
|
vAO = weight(iG)*AO(mu,iG)*AO(nu,iG)
|
||||||
|
|
||||||
dodra = (d/(3d0*r**(4d0/3d0)*(1d0 + d*r**(-1d0/3d0)) + c/(3d0*r**(4d0/3d0)) - 11d0/(3d0*r)))*omega
|
dodra = (d/(3d0*r**(4d0/3d0)*(1d0 + d*r**(-1d0/3d0))) + c/(3d0*r**(4d0/3d0)) - 11d0/(3d0*r))*omega
|
||||||
dodrb = dodra
|
dodrb = dodra
|
||||||
|
|
||||||
dddra = - c/3d0*r**(-4d0/3d0) &
|
dddra = - c/3d0*r**(-4d0/3d0) &
|
||||||
+ d**2/(3d0*(1d0 + d*r**(-1d0/3d0))**2)*r**(-5d0/3d0) &
|
+ d**2/(3d0*(1d0 + d*r**(-1d0/3d0))**2)*r**(-5d0/3d0) &
|
||||||
- d/(3d0*(1d0 + d*r**(-1d0/3d0))*r**(-4d0/3d0))
|
- d/(3d0*(1d0 + d*r**(-1d0/3d0)))*r**(-4d0/3d0)
|
||||||
dddrb = dddra
|
dddrb = dddra
|
||||||
|
|
||||||
dfdra = - 4d0*a/(1d0 + d*r**(-1d0/3d0))*rb/r &
|
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) &
|
- 4d0/3d0*a*d/(1d0 + d*r**(-1d0/3d0))**2*ra*rb/r**(7d0/3d0) &
|
||||||
+ 4d0*a/(1d0 + d*r**(-1d0/3d0))*ra*rb/r &
|
+ 4d0*a/(1d0 + d*r**(-1d0/3d0))*ra*rb/r**2 &
|
||||||
- a*b*omega*rb*( &
|
- a*b*omega*rb*( &
|
||||||
+ 2d0**(11d0/3d0)*Cf*(ra**(8d0/3d0) + rb**(8d0/3d0)) &
|
+ 2d0**(11d0/3d0)*Cf*(ra**(8d0/3d0) + rb**(8d0/3d0)) &
|
||||||
+ (47d0/18d0 - 7d0*delta/18d0)*g &
|
+ (47d0/18d0 - 7d0*delta/18d0)*g &
|
||||||
@ -102,14 +102,14 @@ subroutine ULYP_gga_correlation_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
|
|||||||
|
|
||||||
dfdrb = - 4d0*a/(1d0 + d*r**(-1d0/3d0))*ra/r &
|
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) &
|
- 4d0/3d0*a*d/(1d0 + d*r**(-1d0/3d0))**2*ra*rb/r**(7d0/3d0) &
|
||||||
+ 4d0*a/(1d0 + d*r**(-1d0/3d0))*ra*rb/r &
|
+ 4d0*a/(1d0 + d*r**(-1d0/3d0))*ra*rb/r**2 &
|
||||||
- a*b*omega*ra*( &
|
- a*b*omega*ra*( &
|
||||||
+ 2d0**(11d0/3d0)*Cf*(ra**(8d0/3d0) + rb**(8d0/3d0)) &
|
+ 2d0**(11d0/3d0)*Cf*(ra**(8d0/3d0) + rb**(8d0/3d0)) &
|
||||||
+ (47d0/18d0 - 7d0*delta/18d0)*g &
|
+ (47d0/18d0 - 7d0*delta/18d0)*g &
|
||||||
- (5d0/2d0 - delta/18d0)*(ga + gb) &
|
- (5d0/2d0 - delta/18d0)*(ga + gb) &
|
||||||
- (delta - 11d0)/9d0*(ra/r*ga + rb/r*gb) &
|
- (delta - 11d0)/9d0*(ra/r*ga + rb/r*gb) &
|
||||||
- 4d0/3d0*r/ra*g &
|
- 4d0/3d0*r/ra*g &
|
||||||
+ (4d0/3d0*r/ra - 2d0*ra/rb)*ga &
|
+ (4d0/3d0*r/ra - 2d0*rb/ra)*ga &
|
||||||
+ 4d0/3d0*r/ra*gb ) &
|
+ 4d0/3d0*r/ra*gb ) &
|
||||||
- a*b*omega*ra*rb*( &
|
- a*b*omega*ra*rb*( &
|
||||||
+ 8d0/3d0*2d0**(11d0/3d0)*Cf*rb**(5d0/3d0) &
|
+ 8d0/3d0*2d0**(11d0/3d0)*Cf*rb**(5d0/3d0) &
|
||||||
@ -128,7 +128,6 @@ subroutine ULYP_gga_correlation_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
|
|||||||
+ (2d0*r**2/3d0 - rb**2)*ga )
|
+ (2d0*r**2/3d0 - rb**2)*ga )
|
||||||
|
|
||||||
Fc(mu,nu,1) = Fc(mu,nu,1) + vAO*dfdra
|
Fc(mu,nu,1) = Fc(mu,nu,1) + vAO*dfdra
|
||||||
|
|
||||||
Fc(mu,nu,2) = Fc(mu,nu,2) + vAO*dfdrb
|
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)) &
|
gaAO = drho(1,iG,1)*(dAO(1,mu,iG)*AO(nu,iG) + AO(mu,iG)*dAO(1,nu,iG)) &
|
||||||
@ -142,7 +141,7 @@ subroutine ULYP_gga_correlation_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
|
|||||||
gbAO = weight(iG)*gbAO
|
gbAO = weight(iG)*gbAO
|
||||||
|
|
||||||
dfdga = -a*b*omega*(-rb**2 + ra*rb*(1d0/9d0 - (delta-11d0)/9d0*ra/r - delta/3d0))
|
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))
|
dfdgab = -a*b*omega*(-4d0/3d0*r**2 + 2d0*ra*rb*(47d0/18d0 - 7d0*delta/18d0))
|
||||||
dfdgb = -a*b*omega*(-ra**2 + ra*rb*(1d0/9d0 - (delta-11d0)/9d0*rb/r - delta/3d0))
|
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 + gbAO*dfdgab
|
Fc(mu,nu,1) = Fc(mu,nu,1) + 2d0*gaAO*dfdga + gbAO*dfdgab
|
||||||
|
Loading…
Reference in New Issue
Block a user