mirror of
https://github.com/pfloos/quack
synced 2024-12-23 12:55:25 +01:00
GW correction
This commit is contained in:
parent
2feb62101d
commit
ab7a4609b7
90
src/QuAcK/basis_correction.f90
Normal file
90
src/QuAcK/basis_correction.f90
Normal file
@ -0,0 +1,90 @@
|
|||||||
|
subroutine basis_correction(nBas,nO,nShell,CenterShell,TotAngMomShell,KShell,DShell,ExpShell, &
|
||||||
|
ERI,e,c,P,eG0W0)
|
||||||
|
|
||||||
|
! Compute the basis set incompleteness error
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
include 'parameters.h'
|
||||||
|
|
||||||
|
! Input variables
|
||||||
|
|
||||||
|
integer,intent(in) :: nBas
|
||||||
|
integer,intent(in) :: nO
|
||||||
|
|
||||||
|
integer,intent(in) :: nShell
|
||||||
|
integer,intent(in) :: TotAngMomShell(maxShell),KShell(maxShell)
|
||||||
|
double precision,intent(in) :: CenterShell(maxShell,ncart),DShell(maxShell,maxK),ExpShell(maxShell,maxK)
|
||||||
|
|
||||||
|
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||||
|
double precision,intent(in) :: e(nBas)
|
||||||
|
double precision,intent(in) :: c(nBas,nBas)
|
||||||
|
double precision,intent(in) :: P(nBas,nBas)
|
||||||
|
|
||||||
|
double precision,intent(in) :: eG0W0(nBas)
|
||||||
|
|
||||||
|
! Local variables
|
||||||
|
|
||||||
|
integer :: SGn
|
||||||
|
integer :: nRad
|
||||||
|
integer :: nAng
|
||||||
|
integer :: nGrid
|
||||||
|
double precision,allocatable :: root(:,:)
|
||||||
|
double precision,allocatable :: weight(:)
|
||||||
|
double precision,allocatable :: AO(:,:)
|
||||||
|
double precision,allocatable :: dAO(:,:,:)
|
||||||
|
double precision,allocatable :: MO(:,:)
|
||||||
|
double precision,allocatable :: dMO(:,:,:)
|
||||||
|
double precision,allocatable :: rho(:)
|
||||||
|
double precision,allocatable :: f(:)
|
||||||
|
double precision,allocatable :: mu(:)
|
||||||
|
|
||||||
|
! Output variables
|
||||||
|
|
||||||
|
! Hello world
|
||||||
|
|
||||||
|
write(*,*)
|
||||||
|
write(*,*)'************************************************'
|
||||||
|
write(*,*)'| Basis set incompleteness correction |'
|
||||||
|
write(*,*)'************************************************'
|
||||||
|
write(*,*)
|
||||||
|
|
||||||
|
! Set quadrature grid
|
||||||
|
|
||||||
|
SGn = 0
|
||||||
|
|
||||||
|
call read_grid(SGn,nRad,nAng,nGrid)
|
||||||
|
|
||||||
|
! Memory allocation
|
||||||
|
|
||||||
|
allocate(root(ncart,nGrid),weight(nGrid))
|
||||||
|
allocate(AO(nBas,nGrid),dAO(ncart,nBas,nGrid),MO(nBas,nGrid),dMO(ncart,nBas,nGrid))
|
||||||
|
allocate(rho(nGrid),f(nGrid),mu(nGrid))
|
||||||
|
|
||||||
|
call quadrature_grid(nRad,nAng,nGrid,root,weight)
|
||||||
|
|
||||||
|
! Calculate AO values at grid points
|
||||||
|
|
||||||
|
call AO_values_grid(nBas,nShell,CenterShell,TotAngMomShell,KShell,DShell,ExpShell,nGrid,root,AO,dAO)
|
||||||
|
|
||||||
|
! Calculate MO values at grid points
|
||||||
|
|
||||||
|
call MO_values_grid(nBas,nGrid,c,AO,dAO,MO,dMO)
|
||||||
|
|
||||||
|
! Compute one-electron density at grid points
|
||||||
|
|
||||||
|
call density(nGrid,nBas,P,AO,rho)
|
||||||
|
|
||||||
|
! Compute range-sepration function
|
||||||
|
|
||||||
|
call f_grid(nBas,nO,nGrid,MO,ERI,f)
|
||||||
|
call mu_grid(nGrid,rho,f,mu)
|
||||||
|
|
||||||
|
! Compute energy correction
|
||||||
|
|
||||||
|
call ec_srlda(nGrid,weight,rho,mu)
|
||||||
|
|
||||||
|
! Compute orbital corrections
|
||||||
|
|
||||||
|
call fc_srlda(nBas,nGrid,weight,MO,rho,mu,eG0W0)
|
||||||
|
|
||||||
|
end subroutine basis_correction
|
Loading…
Reference in New Issue
Block a user