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PBE exchange

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This commit is contained in:
Pierre-Francois Loos 2021-02-11 22:32:48 +01:00
parent 96e3dfe5e0
commit 5dd286aa43
6 changed files with 127 additions and 9 deletions
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12
input/dft
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@ -2,23 +2,23 @@
eDFT-UKS
# exchange rung:
# Hartree = 0
# LDA = 1: RS51,RMFL20
# GGA = 2: RB88
# LDA = 1: S51,MFL20
# GGA = 2: B88
# Hybrid = 4
# Hartree-Fock = 666
666 HF
# correlation rung:
# Hartree = 0
# LDA = 1: RVWN5,RMFL20
# LDA = 1: VWN5,MFL20
# GGA = 2:
# Hybrid = 4:
# Hartree-Fock = 666
0 H
0 H
# quadrature grid SG-n
1
# Number of states in ensemble (nEns)
3
# occupation numbers of orbitals nO and nO+1
# 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
@ -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)
0.25 0.0
0.5 0.0
# N-centered?
F
# Parameters for CC weight-dependent exchange functional

2
input/methods
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@ -1,5 +1,5 @@
# RHF UHF KS MOM
F F T F
T F F F
# MP2* MP3 MP2-F12
F F F
# CCD DCD CCSD CCSD(T)

2
input/options
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@ -1,5 +1,5 @@
# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess
128 0.000001 T 5 1 1 T
128 0.0000001 T 5 1 1 T
# MP:
# CC: maxSCF thresh DIIS n_diis

2
mol/h2.xyz
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@ -1,4 +1,4 @@
2
H 0.0 0.0 0.0
H 0.0 0.0 2.645875
H 0.0 0.0 1.05835

50
src/eDFT/UPBE_gga_exchange_energy.f90 Normal file
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@ -0,0 +1,50 @@
subroutine UPBE_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
! Compute PBE GGA exchange energy
implicit none
include 'parameters.h'
! Input variables
integer,intent(in) :: nGrid
double precision,intent(in) :: weight(nGrid)
double precision,intent(in) :: rho(nGrid)
double precision,intent(in) :: drho(3,nGrid)
! Local variables
integer :: iG
double precision :: alpha,mu,kappa
double precision :: r,g,x
! Output variables
double precision :: 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
kappa = 0.804d0
! Compute GGA exchange energy
Ex = 0d0
do iG=1,nGrid
r = max(0d0,rho(iG))
if(r > threshold) then
g = drho(1,iG)**2 + drho(2,iG)**2 + drho(3,iG)**2
x = sqrt(g)/r**(4d0/3d0)
Ex = Ex + weight(iG)*alpha*r**(4d0/3d0)*(1d0 + kappa - kappa/(1d0 + mu*x**2/kappa))
end if
end do
end subroutine UPBE_gga_exchange_energy

68
src/eDFT/UPBE_gga_exchange_potential.f90 Normal file
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@ -0,0 +1,68 @@
subroutine UPBE_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
! Compute PBE GGA exchange potential
implicit none
include 'parameters.h'
! Input variables
integer,intent(in) :: nGrid
double precision,intent(in) :: weight(nGrid)
integer,intent(in) :: nBas
double precision,intent(in) :: AO(nBas,nGrid)
double precision,intent(in) :: dAO(3,nBas,nGrid)
double precision,intent(in) :: rho(nGrid)
double precision,intent(in) :: drho(3,nGrid)
! Local variables
integer :: mu,nu,iG
double precision :: alpha,mupbe,kappa
double precision :: r,g,x,vAO,gAO
! Output variables
double precision,intent(out) :: Fx(nBas,nBas)
! Coefficients for PBE exchange functional
alpha = -(3d0/2d0)*(3d0/(4d0*pi))**(1d0/3d0)
mupbe = ((1d0/2d0**(1d0/3d0))/(2d0*(3d0*pi**2)**(1d0/3d0)))**2*0.21951d0
kappa = 0.804d0
! Compute GGA exchange matrix in the AO basis
Fx(:,:) = 0d0
do mu=1,nBas
do nu=1,nBas
do iG=1,nGrid
r = max(0d0,rho(iG))
if(r > threshold) then
g = drho(1,iG)**2 + drho(2,iG)**2 + drho(3,iG)**2
x = sqrt(g)/r**(4d0/3d0)
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))
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)) &
+ drho(3,iG)*(dAO(3,mu,iG)*AO(nu,iG) + AO(mu,iG)*dAO(3,nu,iG))
gAO = weight(iG)*gAO
Fx(mu,nu) = Fx(mu,nu) + 2d0*gAO*alpha*r**(4d0/3d0)*mupbe/(1d0 + mupbe*x**2/kappa)**2
end if
end do
end do
end do
end subroutine UPBE_gga_exchange_potential