mirror of
https://github.com/pfloos/quack
synced 2024-08-24 21:21:46 +02:00
OK for PBE and G96 exchange
This commit is contained in:
parent
5dd286aa43
commit
a97b1881b7
12
input/dft
12
input/dft
@ -2,14 +2,14 @@
|
||||
eDFT-UKS
|
||||
# exchange rung:
|
||||
# Hartree = 0
|
||||
# LDA = 1: S51,MFL20
|
||||
# GGA = 2: B88
|
||||
# LDA = 1: S51,CC-S51
|
||||
# GGA = 2: B88,G96,PBE
|
||||
# Hybrid = 4
|
||||
# Hartree-Fock = 666
|
||||
666 HF
|
||||
2 PBE
|
||||
# correlation rung:
|
||||
# Hartree = 0
|
||||
# LDA = 1: VWN5,MFL20
|
||||
# LDA = 1: VWN5,eVWN5
|
||||
# GGA = 2:
|
||||
# Hybrid = 4:
|
||||
# Hartree-Fock = 666
|
||||
@ -20,7 +20,7 @@
|
||||
3
|
||||
# occupation numbers
|
||||
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
|
||||
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
|
||||
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
@ -28,7 +28,7 @@
|
||||
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
|
||||
# Ensemble weights: wEns(1),...,wEns(nEns-1)
|
||||
0.5 0.0
|
||||
0.0 0.0
|
||||
# N-centered?
|
||||
F
|
||||
# Parameters for CC weight-dependent exchange functional
|
||||
|
@ -1,5 +1,5 @@
|
||||
# RHF UHF KS MOM
|
||||
T F F F
|
||||
F F T F
|
||||
# MP2* MP3 MP2-F12
|
||||
F F F
|
||||
# CCD DCD CCSD CCSD(T)
|
||||
|
@ -11,7 +11,7 @@ subroutine UG96_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
|
||||
integer,intent(in) :: nGrid
|
||||
double precision,intent(in) :: weight(nGrid)
|
||||
double precision,intent(in) :: rho(nGrid)
|
||||
double precision,intent(in) :: drho(3,nGrid)
|
||||
double precision,intent(in) :: drho(ncart,nGrid)
|
||||
|
||||
! Local variables
|
||||
|
||||
|
@ -29,7 +29,6 @@ subroutine UG96_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
|
||||
|
||||
alpha = -(3d0/2d0)*(3d0/(4d0*pi))**(1d0/3d0)
|
||||
beta = +1d0/137d0
|
||||
beta = 0d0
|
||||
|
||||
! Compute GGA exchange matrix in the AO basis
|
||||
|
||||
|
@ -16,8 +16,8 @@ subroutine UPBE_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
|
||||
! Local variables
|
||||
|
||||
integer :: iG
|
||||
double precision :: alpha,mu,kappa
|
||||
double precision :: r,g,x
|
||||
double precision :: alpha,mupbe,kappa
|
||||
double precision :: r,g,s2
|
||||
|
||||
! Output variables
|
||||
|
||||
@ -26,7 +26,7 @@ subroutine UPBE_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
|
||||
! Coefficients for PBE exchange functional
|
||||
|
||||
alpha = -(3d0/2d0)*(3d0/(4d0*pi))**(1d0/3d0)
|
||||
mu = ((1d0/2d0**(1d0/3d0))/(2d0*(3d0*pi**2)**(1d0/3d0)))**2*0.21951d0
|
||||
mupbe = ((1d0/2d0**(1d0/3d0))/(2d0*(3d0*pi**2)**(1d0/3d0)))**2*0.21951d0
|
||||
kappa = 0.804d0
|
||||
|
||||
! Compute GGA exchange energy
|
||||
@ -39,9 +39,9 @@ subroutine UPBE_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
|
||||
|
||||
if(r > threshold) then
|
||||
g = drho(1,iG)**2 + drho(2,iG)**2 + drho(3,iG)**2
|
||||
x = sqrt(g)/r**(4d0/3d0)
|
||||
s2 = g/r**(8d0/3d0)
|
||||
|
||||
Ex = Ex + weight(iG)*alpha*r**(4d0/3d0)*(1d0 + kappa - kappa/(1d0 + mu*x**2/kappa))
|
||||
Ex = Ex + weight(iG)*alpha*r**(4d0/3d0)*(1d0 + kappa - kappa/(1d0 + mupbe*s2/kappa))
|
||||
|
||||
end if
|
||||
|
||||
|
@ -19,7 +19,7 @@ subroutine UPBE_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
|
||||
|
||||
integer :: mu,nu,iG
|
||||
double precision :: alpha,mupbe,kappa
|
||||
double precision :: r,g,x,vAO,gAO
|
||||
double precision :: r,g,s2,vAO,gAO
|
||||
|
||||
! Output variables
|
||||
|
||||
@ -44,12 +44,13 @@ subroutine UPBE_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
|
||||
if(r > threshold) then
|
||||
|
||||
g = drho(1,iG)**2 + drho(2,iG)**2 + drho(3,iG)**2
|
||||
x = sqrt(g)/r**(4d0/3d0)
|
||||
s2 = g/r**(8d0/3d0)
|
||||
|
||||
vAO = weight(iG)*AO(mu,iG)*AO(nu,iG)
|
||||
|
||||
Fx(mu,nu) = Fx(mu,nu) &
|
||||
+ vAO*4d0/3d0*alpha*r**(1d0/3d0)*(1d0 + kappa - kappa/(1d0 + mupbe*x**2/kappa))
|
||||
+ vAO*4d0/3d0*alpha*r**(1d0/3d0)*(1d0 + kappa - kappa/(1d0 + mupbe*s2/kappa)) &
|
||||
- vAO*8d0/3d0*alpha*r**(1d0/3d0)*mupbe*s2/(1d0 + mupbe*s2/kappa)**2
|
||||
|
||||
gAO = drho(1,iG)*(dAO(1,mu,iG)*AO(nu,iG) + AO(mu,iG)*dAO(1,nu,iG)) &
|
||||
+ drho(2,iG)*(dAO(2,mu,iG)*AO(nu,iG) + AO(mu,iG)*dAO(2,nu,iG)) &
|
||||
@ -57,7 +58,7 @@ subroutine UPBE_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
|
||||
|
||||
gAO = weight(iG)*gAO
|
||||
|
||||
Fx(mu,nu) = Fx(mu,nu) + 2d0*gAO*alpha*r**(4d0/3d0)*mupbe/(1d0 + mupbe*x**2/kappa)**2
|
||||
Fx(mu,nu) = Fx(mu,nu) + 2d0*gAO*alpha*r**(-4d0/3d0)*mupbe/(1d0 + mupbe*s2/kappa)**2
|
||||
|
||||
end if
|
||||
|
||||
|
@ -22,21 +22,10 @@ subroutine US51_lda_exchange_energy(nGrid,weight,rho,Ex)
|
||||
|
||||
double precision :: Ex
|
||||
|
||||
! Cxw2 parameters for He N->N+1
|
||||
! a2 = 0.135068d0
|
||||
! b2 = -0.00774769d0
|
||||
! c2 = -0.0278205d0
|
||||
|
||||
! Cxw1 parameters for He N->N-1
|
||||
! a1 = 0.420243d0
|
||||
! b1 = 0.0700561d0
|
||||
! c1 = -0.288301d0
|
||||
|
||||
! Cx coefficient for Slater LDA exchange
|
||||
|
||||
alpha = -(3d0/2d0)*(3d0/(4d0*pi))**(1d0/3d0)
|
||||
|
||||
! alphaw = alpha*(1d0 - wEns(2)*(1d0 - wEns(2))*(a1 + b1*(wEns(2) - 0.5d0) + c1*(wEns(2) - 0.5d0)**2))
|
||||
! Compute LDA exchange energy
|
||||
|
||||
Ex = 0d0
|
||||
|
@ -26,7 +26,7 @@ subroutine unrestricted_exchange_energy(rung,DFA,LDA_centered,nEns,wEns,aCC_w1,a
|
||||
|
||||
! Local variables
|
||||
|
||||
double precision :: ExLDA,ExGGA,ExHF
|
||||
double precision :: ExLDA,ExGGA,ExMGGA,ExHF
|
||||
double precision :: cX,aX,aC
|
||||
|
||||
! Output variables
|
||||
@ -58,6 +58,14 @@ subroutine unrestricted_exchange_energy(rung,DFA,LDA_centered,nEns,wEns,aCC_w1,a
|
||||
|
||||
Ex = ExGGA
|
||||
|
||||
! MGGA functionals
|
||||
|
||||
case(3)
|
||||
|
||||
call unrestricted_mgga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,ExMGGA)
|
||||
|
||||
Ex = ExMGGA
|
||||
|
||||
! Hybrid functionals
|
||||
|
||||
case(4)
|
||||
|
@ -22,14 +22,22 @@ subroutine unrestricted_gga_exchange_derivative_discontinuity(DFA,nEns,wEns,nGri
|
||||
|
||||
double precision,intent(out) :: ExDD(nEns)
|
||||
|
||||
! Select correlation functional
|
||||
! Select exchange functional
|
||||
|
||||
select case (DFA)
|
||||
|
||||
case ('G96')
|
||||
|
||||
ExDD(:) = 0d0
|
||||
|
||||
case ('B88')
|
||||
|
||||
ExDD(:) = 0d0
|
||||
|
||||
case ('PBE')
|
||||
|
||||
ExDD(:) = 0d0
|
||||
|
||||
case default
|
||||
|
||||
call print_warning('!!! GGA exchange derivative discontinuity not available !!!')
|
||||
|
@ -30,6 +30,10 @@ subroutine unrestricted_gga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,
|
||||
|
||||
call UB88_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
|
||||
|
||||
case ('PBE')
|
||||
|
||||
call UPBE_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
|
||||
|
||||
case default
|
||||
|
||||
call print_warning('!!! GGA exchange energy not available !!!')
|
||||
|
@ -34,6 +34,10 @@ subroutine unrestricted_gga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,A
|
||||
|
||||
call UB88_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
|
||||
|
||||
case ('PBE')
|
||||
|
||||
call UPBE_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
|
||||
|
||||
case default
|
||||
|
||||
call print_warning('!!! GGA exchange potential not available !!!')
|
||||
|
32
src/eDFT/unrestricted_mgga_exchange_energy.f90
Normal file
32
src/eDFT/unrestricted_mgga_exchange_energy.f90
Normal file
@ -0,0 +1,32 @@
|
||||
subroutine unrestricted_mgga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ex)
|
||||
|
||||
! Select MGGA exchange functional for energy calculation
|
||||
|
||||
implicit none
|
||||
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
character(len=12),intent(in) :: DFA
|
||||
integer,intent(in) :: nEns
|
||||
double precision,intent(in) :: wEns(nEns)
|
||||
integer,intent(in) :: nGrid
|
||||
double precision,intent(in) :: weight(nGrid)
|
||||
double precision,intent(in) :: rho(nGrid)
|
||||
double precision,intent(in) :: drho(3,nGrid)
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision :: Ex
|
||||
|
||||
select case (DFA)
|
||||
|
||||
case default
|
||||
|
||||
call print_warning('!!! MGGA exchange energy not available !!!')
|
||||
stop
|
||||
|
||||
end select
|
||||
|
||||
end subroutine unrestricted_mgga_exchange_energy
|
Loading…
Reference in New Issue
Block a user