mirror of
https://github.com/pfloos/quack
synced 2024-06-18 11:15:30 +02:00
merge with Clotilde
This commit is contained in:
commit
15a04fd253
18
input/dft
18
input/dft
|
|
@ -6,24 +6,24 @@
|
|||
# GGA = 2: B88,G96,PBE
|
||||
# MGGA = 3:
|
||||
# Hybrid = 4 HF,B3LYP,PBE
|
||||
1 S51
|
||||
1 S51
|
||||
# correlation rung:
|
||||
# Hartree = 0: H
|
||||
# LDA = 1: PW92,VWN3,VWN5,eVWN5
|
||||
# GGA = 2: LYP,PBE
|
||||
# MGGA = 3:
|
||||
# Hybrid = 4: HF,B3LYP,PBE
|
||||
1 VWN5
|
||||
1 VWN5
|
||||
# quadrature grid SG-n
|
||||
1
|
||||
# Number of states in ensemble (nEns)
|
||||
2
|
||||
4
|
||||
# occupation numbers
|
||||
1 1 1 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 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 1 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 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 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 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 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 0
|
||||
|
||||
1 1 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 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 1 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 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 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 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 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 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 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 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 0 0 0 0 0 0 0 0
|
||||
|
|
@ -36,8 +36,8 @@
|
|||
F
|
||||
# Parameters for CC weight-dependent exchange functional
|
||||
4
|
||||
0.642674 -0.07818 -0.0280307 0.00144198
|
||||
0.254939 -0.0893405 0.00765581 0.
|
||||
-0.718713,-0.133321,0.226288,-0.250718
|
||||
-0.525899,0.687216,-0.13866,-0.0226579
|
||||
0.0 0.0 0.0 0.0
|
||||
# choice of UCC exchange coefficient : 1 for Cx1, 2 for Cx2, 3 for Cx1*Cx2
|
||||
1
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
# RHF UHF KS MOM
|
||||
T F F F
|
||||
F T F F
|
||||
# MP2* MP3 MP2-F12
|
||||
F F F
|
||||
# CCD pCCD DCD CCSD CCSD(T)
|
||||
|
|
@ -13,7 +13,7 @@
|
|||
# G0F2* evGF2* qsGF2* G0F3 evGF3
|
||||
F F F F F
|
||||
# G0W0* evGW* qsGW* ufG0W0 ufGW
|
||||
T F F F F
|
||||
F F F F F
|
||||
# G0T0 evGT qsGT
|
||||
T F F
|
||||
# MCMP2
|
||||
|
|
|
|||
|
|
@ -15,6 +15,6 @@
|
|||
# ACFDT: AC Kx XBS
|
||||
F F T
|
||||
# BSE: BSE dBSE dTDA evDyn
|
||||
T T T F
|
||||
F F T F
|
||||
# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
|
||||
1000000 100000 10 0.3 10000 1234 T
|
||||
|
|
|
|||
|
|
@ -1,4 +1,4 @@
|
|||
2
|
||||
|
||||
|
||||
H 0. 0. 0.
|
||||
H 0. 0. 0.741
|
||||
|
|
|
|||
301
src/GT/UG0T0.f90
Normal file
301
src/GT/UG0T0.f90
Normal file
|
|
@ -0,0 +1,301 @@
|
|||
subroutine UG0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn, &
|
||||
spin_conserved,spin_flip,linearize,eta,regularize,nBas,nC,nO,nV, &
|
||||
nR,nS,ENuc,EUHF,ERI,ERI_aaaa,ERI_aabb,ERI_bbbb, &
|
||||
dipole_int_aa,dipole_int_bb,PHF,cHF,eHF,Vxc,eG0T0)
|
||||
|
||||
! Perform one-shot calculation with a T-matrix self-energy (G0T0)
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
logical,intent(in) :: doACFDT
|
||||
logical,intent(in) :: exchange_kernel
|
||||
logical,intent(in) :: doXBS
|
||||
logical,intent(in) :: BSE
|
||||
logical,intent(in) :: TDA_T
|
||||
logical,intent(in) :: TDA
|
||||
logical,intent(in) :: dBSE
|
||||
logical,intent(in) :: dTDA
|
||||
logical,intent(in) :: evDyn
|
||||
logical,intent(in) :: spin_conserved
|
||||
logical,intent(in) :: spin_flip
|
||||
logical,intent(in) :: linearize
|
||||
double precision,intent(in) :: eta
|
||||
logical,intent(in) :: regularize
|
||||
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nC(nspin)
|
||||
integer,intent(in) :: nO(nspin)
|
||||
integer,intent(in) :: nV(nspin)
|
||||
integer,intent(in) :: nR(nspin)
|
||||
integer,intent(in) :: nS(nspin)
|
||||
double precision,intent(in) :: ENuc
|
||||
double precision,intent(in) :: EUHF
|
||||
double precision,intent(in) :: Vxc(nBas,nspin)
|
||||
double precision,intent(in) :: eHF(nBas,nspin)
|
||||
double precision,intent(in) :: cHF(nBas,nBas,nspin)
|
||||
double precision,intent(in) :: PHF(nBas,nBas,nspin)
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: ERI_aaaa(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: ERI_aabb(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: ERI_bbbb(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: dipole_int_aa(nBas,nBas,ncart)
|
||||
double precision,intent(in) :: dipole_int_bb(nBas,nBas,ncart)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: ispin,is
|
||||
integer :: iblock
|
||||
integer :: nH_sc,nH_sf,nHaa,nHab,nHbb
|
||||
integer :: nP_sc,nP_sf,nPaa,nPab,nPbb
|
||||
double precision :: EcRPA(nspin),Ecaa,Ecbb
|
||||
double precision :: EcBSE(nspin)
|
||||
double precision :: EcAC(nspin)
|
||||
double precision :: EcGM
|
||||
double precision,allocatable :: Omega1ab(:),Omega1aa(:),Omega1bb(:)
|
||||
double precision,allocatable :: X1ab(:,:),X1aa(:,:),X1bb(:,:)
|
||||
double precision,allocatable :: Y1ab(:,:),Y1aa(:,:),Y1bb(:,:)
|
||||
double precision,allocatable :: rho1ab(:,:,:),rho1aa(:,:,:),rho1bb(:,:,:)
|
||||
double precision,allocatable :: Omega2ab(:),Omega2aa(:),Omega2bb(:)
|
||||
double precision,allocatable :: X2ab(:,:),X2aa(:,:),X2bb(:,:)
|
||||
double precision,allocatable :: Y2ab(:,:),Y2aa(:,:),Y2bb(:,:)
|
||||
double precision,allocatable :: rho2ab(:,:,:),rho2aa(:,:,:),rho2bb(:,:,:)
|
||||
double precision,allocatable :: SigX(:,:)
|
||||
double precision,allocatable :: SigT(:,:)
|
||||
double precision,allocatable :: Z(:,:)
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: eG0T0(nBas,nspin)
|
||||
|
||||
! Hello world
|
||||
|
||||
write(*,*)
|
||||
write(*,*)'************************************************'
|
||||
write(*,*)'| One-shot G0T0 calculation |'
|
||||
write(*,*)'| *** Unrestricted version *** |'
|
||||
write(*,*)'************************************************'
|
||||
write(*,*)
|
||||
|
||||
! Dimensions of the pp-URPA linear reponse matrices
|
||||
|
||||
nPaa = nV(1)*(nV(1)-1)/2
|
||||
nPbb = nV(2)*(nV(2)-1)/2
|
||||
|
||||
nHaa = nO(1)*(nO(1)-1)/2;
|
||||
nHbb = nO(2)*(nO(2)-1)/2;
|
||||
|
||||
nPab = nV(1)*nV(2)
|
||||
nHab = nO(1)*nO(2)
|
||||
|
||||
nP_sc = nPab
|
||||
nH_sc = nHab
|
||||
|
||||
nP_sf = nPaa + nPbb
|
||||
nH_sf = nHaa + nHbb
|
||||
|
||||
|
||||
! Memory allocation
|
||||
|
||||
allocate(Omega1ab(nPab),X1ab(nPab,nPab),Y1ab(nHab,nPab), &
|
||||
Omega2ab(nHab),X2ab(nPab,nHab),Y2ab(nHab,nHab), &
|
||||
rho1ab(nBas,nBas,nPab),rho2ab(nBas,nBas,nHab), &
|
||||
Omega1aa(nPaa),X1aa(nPaa,nPaa),Y1aa(nHaa,nPaa), &
|
||||
Omega2aa(nHaa),X2aa(nPaa,nHaa),Y2aa(nHaa,nHaa), &
|
||||
rho1aa(nBas,nBas,nPaa),rho2aa(nBas,nBas,nHaa), &
|
||||
Omega1bb(nPbb),X1bb(nPbb,nPbb),Y1bb(nHbb,nPbb), &
|
||||
rho1bb(nBas,nBas,nPbb),rho2bb(nBas,nBas,nHbb), &
|
||||
SigX(nBas,nspin),SigT(nBas,nspin),Z(nBas,nspin))
|
||||
|
||||
!----------------------------------------------
|
||||
! alpha-beta block
|
||||
!----------------------------------------------
|
||||
|
||||
ispin = 1
|
||||
iblock = 1
|
||||
! iblock = 1
|
||||
|
||||
! Compute linear response
|
||||
|
||||
call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, &
|
||||
nP_sc,nHaa,nHab,nHbb,nH_sc,1d0,eHF,ERI_aaaa, &
|
||||
ERI_aabb,ERI_bbbb,Omega1ab,X1ab,Y1ab, &
|
||||
Omega2ab,X2ab,Y2ab,EcRPA(ispin))
|
||||
|
||||
! EcRPA(ispin) = 1d0*EcRPA(ispin)
|
||||
|
||||
call print_excitation('pp-RPA (N+2)',iblock,nPab,Omega1ab(:))
|
||||
call print_excitation('pp-RPA (N-2)',iblock,nHab,Omega2ab(:))
|
||||
|
||||
!----------------------------------------------
|
||||
! alpha-alpha block
|
||||
!----------------------------------------------
|
||||
|
||||
ispin = 2
|
||||
iblock = 2
|
||||
|
||||
! Compute linear response
|
||||
|
||||
call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, &
|
||||
nP_sf,nHaa,nHab,nHbb,nH_sc,1d0,eHF,ERI_aaaa, &
|
||||
ERI_aabb,ERI_bbbb,Omega1aa,X1aa,Y1aa, &
|
||||
Omega2aa,X2aa,Y2aa,EcRPA(ispin))
|
||||
|
||||
|
||||
! EcRPA(ispin) = 2d0*EcRPA(ispin)
|
||||
! EcRPA(ispin) = 3d0*EcRPA(ispin)
|
||||
|
||||
call print_excitation('pp-RPA (N+2)',iblock,nPaa,Omega1aa(:))
|
||||
call print_excitation('pp-RPA (N-2)',iblock,nHaa,Omega2aa(:))
|
||||
|
||||
!----------------------------------------------
|
||||
! beta-beta block
|
||||
!----------------------------------------------
|
||||
|
||||
ispin = 2
|
||||
iblock = 3
|
||||
|
||||
! Compute linear response
|
||||
|
||||
call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, &
|
||||
nP_sc,nHaa,nHab,nHbb,nH_sf,1d0,eHF,ERI_aaaa, &
|
||||
ERI_aabb,ERI_bbbb,Omega1bb,X1bb,Y1bb, &
|
||||
Omega2bb,X2bb,Y2bb,EcRPA(ispin))
|
||||
|
||||
|
||||
! EcRPA(ispin) = 2d0*EcRPA(ispin)
|
||||
! EcRPA(ispin) = 3d0*EcRPA(ispin)
|
||||
|
||||
call print_excitation('pp-RPA (N+2)',iblock,nPbb,Omega1bb(:))
|
||||
call print_excitation('pp-RPA (N-2)',iblock,nHbb,Omega2bb(:))
|
||||
|
||||
!----------------------------------------------
|
||||
! Compute T-matrix version of the self-energy
|
||||
!----------------------------------------------
|
||||
|
||||
EcGM = 0d0
|
||||
SigT(:,:) = 0d0
|
||||
Z(:,:) = 0d0
|
||||
|
||||
!alpha-beta block
|
||||
ispin = 1
|
||||
iblock = 1
|
||||
|
||||
call unrestricted_excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nHab,nPab, &
|
||||
ERI_aaaa,ERI_aabb,ERI_bbbb,X1ab,Y1ab, &
|
||||
rho1ab,X2ab,Y2ab,rho2ab)
|
||||
|
||||
call unrestricted_self_energy_Tmatrix_diag(ispin,eta,nBas,nC,nO,nV,nR,nHab,nPab,eHF, &
|
||||
Omega1ab,rho1ab,Omega2ab,rho2ab,EcGM,SigT)
|
||||
|
||||
call unrestricted_renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nHab,nPab,eHF, &
|
||||
Omega1ab,rho1ab,Omega2ab,rho2ab,Z)
|
||||
!alpha-alpha block
|
||||
ispin = 2
|
||||
iblock = 2
|
||||
|
||||
call unrestricted_excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nHaa,nPaa, &
|
||||
ERI_aaaa,ERI_aabb,ERI_bbbb,X1aa,Y1aa, &
|
||||
rho1aa,X2aa,Y2aa,rho2aa)
|
||||
|
||||
call unrestricted_self_energy_Tmatrix_diag(ispin,eta,nBas,nC,nO,nV,nR,nHaa,nPaa,eHF, &
|
||||
Omega1aa,rho1aa,Omega2aa,rho2aa,EcGM,SigT)
|
||||
|
||||
call unrestricted_renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nHaa,nPaa,eHF, &
|
||||
Omega1aa,rho1aa,Omega2aa,rho2aa,Z)
|
||||
!beta-beta block
|
||||
ispin = 2
|
||||
iblock = 3
|
||||
|
||||
call unrestricted_excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nHbb,nPbb, &
|
||||
ERI_aaaa,ERI_aabb,ERI_bbbb,X1bb,Y1bb, &
|
||||
rho1bb,X2bb,Y2bb,rho2bb)
|
||||
|
||||
call unrestricted_self_energy_Tmatrix_diag(ispin,eta,nBas,nC,nO,nV,nR,nHbb,nPbb,eHF, &
|
||||
Omega1bb,rho1bb,Omega2bb,rho2bb,EcGM,SigT)
|
||||
|
||||
call unrestricted_renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nHbb,nPbb,eHF, &
|
||||
Omega1bb,rho1bb,Omega2bb,rho2bb,Z)
|
||||
|
||||
|
||||
Z(:,:) = 1d0/(1d0 - Z(:,:))
|
||||
|
||||
!----------------------------------------------
|
||||
! Compute the exchange part of the self-energy
|
||||
!----------------------------------------------
|
||||
|
||||
do is=1,nspin
|
||||
call self_energy_exchange_diag(nBas,cHF(:,:,is),PHF(:,:,is),ERI,SigX(:,is))
|
||||
end do
|
||||
|
||||
!----------------------------------------------
|
||||
! Solve the quasi-particle equation
|
||||
!----------------------------------------------
|
||||
|
||||
if(linearize) then
|
||||
|
||||
! eG0T0(:) = eHF(:) + Z(:)*SigT(:)
|
||||
eG0T0(:,:) = eHF(:,:) + Z(:,:)*(SigX(:,:) + SigT(:,:) - Vxc(:,:))
|
||||
|
||||
! call matout(nBas,1,SigX)
|
||||
! call matout(nBas,1,Vxc)
|
||||
|
||||
else
|
||||
|
||||
eG0T0(:,:) = eHF(:,:) + SigX(:,:) + SigT(:,:) - Vxc(:,:)
|
||||
|
||||
end if
|
||||
|
||||
!----------------------------------------------
|
||||
! Dump results
|
||||
!----------------------------------------------
|
||||
|
||||
! Compute the ppRPA correlation energy
|
||||
|
||||
!alpha-beta block
|
||||
|
||||
ispin = 1
|
||||
iblock = 1
|
||||
|
||||
call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, &
|
||||
nP_sc,nHaa,nHab,nHbb,nH_sc,1d0,eG0T0,ERI_aaaa, &
|
||||
ERI_aabb,ERI_bbbb,Omega1ab,X1ab,Y1ab, &
|
||||
Omega2ab,X2ab,Y2ab,EcRPA(ispin))
|
||||
|
||||
!alpha-alpha block
|
||||
|
||||
ispin = 2
|
||||
iblock = 2
|
||||
|
||||
call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, &
|
||||
nP_sc,nHaa,nHab,nHbb,nH_sc,1d0,eG0T0,ERI_aaaa, &
|
||||
ERI_aabb,ERI_bbbb,Omega1aa,X1aa,Y1aa, &
|
||||
Omega2aa,X2aa,Y2aa,EcRPA(ispin))
|
||||
|
||||
Ecaa = EcRPA(2)
|
||||
|
||||
!beta-beta block
|
||||
|
||||
iblock = 3
|
||||
|
||||
call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, &
|
||||
nP_sc,nHaa,nHab,nHbb,nH_sc,1d0,eG0T0,ERI_aaaa, &
|
||||
ERI_aabb,ERI_bbbb,Omega1bb,X1bb,Y1bb, &
|
||||
Omega2bb,X2bb,Y2bb,EcRPA(ispin))
|
||||
|
||||
Ecbb = EcRPA(2)
|
||||
EcRPA(2) = Ecaa + Ecbb
|
||||
EcRPA(1) = EcRPA(1) - EcRPA(2)
|
||||
EcRPA(2) = 3d0*EcRPA(2)
|
||||
|
||||
! call print_G0T0(nBas,nO,eHF,ENuc,ERHF,SigT,Z,eG0T0,EcGM,EcRPA)
|
||||
|
||||
! Free memory
|
||||
|
||||
deallocate(Omega1ab,X1ab,Y1ab,Omega2ab,X2ab,Y2ab,rho1ab,rho2ab, &
|
||||
Omega1aa,X1aa,Y1aa,Omega2aa,X2aa,Y2aa,rho1aa,rho2aa, &
|
||||
Omega1bb,X1bb,Y1bb,Omega2bb,X2bb,Y2bb,rho1bb,rho2bb)
|
||||
|
||||
end subroutine UG0T0
|
||||
222
src/GT/unrestricted_excitation_density_Tmatrix.f90
Normal file
222
src/GT/unrestricted_excitation_density_Tmatrix.f90
Normal file
|
|
@ -0,0 +1,222 @@
|
|||
subroutine unrestricted_excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nH,nP,ERI_aaaa,ERI_aabb,ERI_bbbb,X1,Y1,rho1,X2,Y2,rho2)
|
||||
|
||||
! Compute excitation densities for T-matrix self-energy
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: ispin
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nC(nspin)
|
||||
integer,intent(in) :: nO(nspin)
|
||||
integer,intent(in) :: nV(nspin)
|
||||
integer,intent(in) :: nR(nspin)
|
||||
double precision,intent(in) :: ERI_aaaa(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: ERI_aabb(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: ERI_bbbb(nBas,nBas,nBas,nBas)
|
||||
integer,intent(in) :: nH
|
||||
integer,intent(in) :: nP
|
||||
double precision,intent(in) :: X1(nP,nP)
|
||||
double precision,intent(in) :: Y1(nH,nP)
|
||||
double precision,intent(in) :: X2(nP,nH)
|
||||
double precision,intent(in) :: Y2(nH,nH)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: i,j,k,l
|
||||
integer :: a,b,c,d
|
||||
integer :: p,q
|
||||
integer :: ab,cd,ij,kl
|
||||
double precision,external :: Kronecker_delta
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: rho1(nBas,nBas,nP)
|
||||
double precision,intent(out) :: rho2(nBas,nBas,nH)
|
||||
|
||||
! Initialization
|
||||
|
||||
rho1(:,:,:) = 0d0
|
||||
rho2(:,:,:) = 0d0
|
||||
|
||||
!----------------------------------------------
|
||||
! alpha-beta block
|
||||
!----------------------------------------------
|
||||
|
||||
if(ispin == 1) then
|
||||
|
||||
do p=nC(1)+1,nBas-nR(1)
|
||||
do q=nC(2)+1,nBas-nR(2)
|
||||
do ab=1,nP
|
||||
cd = 0
|
||||
do c=nO(1)+1,nBas-nR(1)
|
||||
do d=nO(2),nBas-nR(1)
|
||||
cd = cd + 1
|
||||
|
||||
rho1(p,q,ab) = rho1(p,q,ab) &
|
||||
+ (1d0*ERI_aabb(p,q,c,d) + 0d0*ERI_aabb(p,q,d,c))*X1(cd,ab)
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
kl = 0
|
||||
do k=nC(1)+1,nO(1)
|
||||
do l=nC(1)+1,nO(1)
|
||||
kl = kl + 1
|
||||
|
||||
rho1(p,q,ab) = rho1(p,q,ab) &
|
||||
+ (1d0*ERI_aabb(p,q,k,l) + 0d0*ERI_aabb(p,q,l,k))*Y1(kl,ab)
|
||||
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
|
||||
ij = 0
|
||||
do i=nC(1)+1,nO(1)
|
||||
do j=nC(2)+1,nO(2)
|
||||
ij = ij + 1
|
||||
|
||||
cd = 0
|
||||
do c=nO(1)+1,nBas-nR(1)
|
||||
do d=nO(2)+1,nBas-nR(2)
|
||||
cd = cd + 1
|
||||
rho2(p,q,ij) = rho2(p,q,ij) &
|
||||
+ (1d0*ERI_aabb(p,q,c,d) + 0d0*ERI_aabb(p,q,d,c))*X2(cd,ij)
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
kl = 0
|
||||
do k=nC(1)+1,nO(1)
|
||||
do l=nC(1)+1,nO(1)
|
||||
kl = kl + 1
|
||||
rho2(p,q,ij) = rho2(p,q,ij) &
|
||||
+ (1d0*ERI_aabb(p,q,k,l) + 0d0*ERI_aabb(p,q,l,k))*Y2(kl,ij)
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
end if
|
||||
|
||||
!----------------------------------------------
|
||||
! alpha-alpha block
|
||||
!----------------------------------------------
|
||||
|
||||
if(ispin == 2) then
|
||||
|
||||
do p=nC(1)+1,nBas-nR(1)
|
||||
do q=nC(1)+1,nBas-nR(1)
|
||||
|
||||
do ab=1,nP
|
||||
|
||||
cd = 0
|
||||
do c=nO(1)+1,nBas-nR(1)
|
||||
do d=c+1,nBas-nR(1)
|
||||
cd = cd + 1
|
||||
rho1(p,q,ab) = rho1(p,q,ab) &
|
||||
+ (ERI_aaaa(p,q,c,d) - ERI_aaaa(p,q,d,c))*X1(cd,ab)
|
||||
end do
|
||||
end do
|
||||
|
||||
kl = 0
|
||||
do k=nC(1)+1,nO(1)
|
||||
do l=k+1,nO(1)
|
||||
kl = kl + 1
|
||||
rho1(p,q,ab) = rho1(p,q,ab) &
|
||||
+ (ERI_aaaa(p,q,k,l) - ERI_aaaa(p,q,l,k))*Y1(kl,ab)
|
||||
end do
|
||||
end do
|
||||
|
||||
end do
|
||||
|
||||
do ij=1,nH
|
||||
|
||||
cd = 0
|
||||
do c=nO(1)+1,nBas-nR(1)
|
||||
do d=c+1,nBas-nR(1)
|
||||
cd = cd + 1
|
||||
rho2(p,q,ij) = rho2(p,q,ij) &
|
||||
+ (ERI_aaaa(p,q,c,d) - ERI_aaaa(p,q,d,c))*X2(cd,ij)
|
||||
end do
|
||||
end do
|
||||
|
||||
kl = 0
|
||||
do k=nC(1)+1,nO(1)
|
||||
do l=k+1,nO(1)
|
||||
kl = kl + 1
|
||||
rho2(p,q,ij) = rho2(p,q,ij) &
|
||||
+ (ERI_aaaa(p,q,k,l) - ERI_aaaa(p,q,l,k))*Y2(kl,ij)
|
||||
end do
|
||||
end do
|
||||
|
||||
end do
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
end if
|
||||
|
||||
!----------------------------------------------
|
||||
! beta-beta block
|
||||
!----------------------------------------------
|
||||
|
||||
if(ispin == 3) then
|
||||
|
||||
do p=nC(2)+1,nBas-nR(2)
|
||||
do q=nC(2)+1,nBas-nR(2)
|
||||
|
||||
do ab=1,nP
|
||||
|
||||
cd = 0
|
||||
do c=nO(2)+1,nBas-nR(2)
|
||||
do d=c+1,nBas-nR(2)
|
||||
cd = cd + 1
|
||||
rho1(p,q,ab) = rho1(p,q,ab) + (ERI_bbbb(p,q,c,d)-ERI_bbbb(p,q,d,c))*X1(cd,ab)
|
||||
end do
|
||||
end do
|
||||
|
||||
kl = 0
|
||||
do k=nC(2)+1,nO(2)
|
||||
do l=k+1,nO(2)
|
||||
kl = kl + 1
|
||||
rho1(p,q,ab) = rho1(p,q,ab) + (ERI_bbbb(p,q,k,l)-ERI_bbbb(p,q,l,k))*Y1(kl,ab)
|
||||
end do
|
||||
end do
|
||||
|
||||
end do
|
||||
|
||||
do ij=1,nH
|
||||
|
||||
cd = 0
|
||||
do c=nO(2)+1,nBas-nR(2)
|
||||
do d=c+1,nBas-nR(2)
|
||||
cd = cd + 1
|
||||
rho2(p,q,ij) = rho2(p,q,ij) + (ERI_bbbb(p,q,c,d)-ERI_bbbb(p,q,d,c))*X2(cd,ij)
|
||||
end do
|
||||
end do
|
||||
|
||||
kl = 0
|
||||
do k=nC(2)+1,nO(2)
|
||||
do l=k+1,nO(2)
|
||||
kl = kl + 1
|
||||
rho2(p,q,ij) = rho2(p,q,ij) + (ERI_bbbb(p,q,k,l)-ERI_bbbb(p,q,l,k))*Y2(kl,ij)
|
||||
end do
|
||||
end do
|
||||
|
||||
end do
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
end if
|
||||
|
||||
end subroutine unrestricted_excitation_density_Tmatrix
|
||||
81
src/GT/unrestricted_renormalization_factor_Tmatrix.f90
Normal file
81
src/GT/unrestricted_renormalization_factor_Tmatrix.f90
Normal file
|
|
@ -0,0 +1,81 @@
|
|||
subroutine unrestricted_renormalization_factor_Tmatrix(ispin,eta,nBas,nC,nO,nV,nR,nH,nP,e,Omega1,rho1,Omega2,rho2,Z)
|
||||
|
||||
! Compute renormalization factor of the T-matrix self-energy
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
double precision,intent(in) :: eta
|
||||
integer,intent(in) :: nBas,nC(nspin),nO(nspin),nV(nspin),nR(nspin)
|
||||
integer,intent(in) :: nH,ispin
|
||||
integer,intent(in) :: nP
|
||||
double precision,intent(in) :: e(nBas,nspin)
|
||||
double precision,intent(in) :: Omega1(nP)
|
||||
double precision,intent(in) :: rho1(nBas,nBas,nP,nspin)
|
||||
double precision,intent(in) :: Omega2(nH)
|
||||
double precision,intent(in) :: rho2(nBas,nBas,nH,nspin)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: i,a,p,cd,kl
|
||||
double precision :: eps
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: Z(nBas,nspin)
|
||||
|
||||
! Occupied part of the T-matrix self-energy
|
||||
|
||||
if(ispin==1) then
|
||||
|
||||
do p=nC(1)+1,nBas-nR(1)
|
||||
do i=nC(1)+1,nO(1)
|
||||
do cd=1,nP
|
||||
eps = e(p,1) + e(i,1) - Omega1(cd)
|
||||
Z(p,1) = Z(p,1) - rho1(p,i,cd,1)**2*(eps/(eps**2 + eta**2))**2
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
! Virtual part of the T-matrix self-energy
|
||||
|
||||
do p=nC(1)+1,nBas-nR(1)
|
||||
do a=nO(1)+1,nBas-nR(1)
|
||||
do kl=1,nH
|
||||
eps = e(p,1) + e(a,1) - Omega2(kl)
|
||||
Z(p,1) = Z(p,1) - rho2(p,a,kl,1)**2*(eps/(eps**2 + eta**2))**2
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end if
|
||||
|
||||
! Occupied part of the T-matrix self-energy
|
||||
|
||||
if(ispin==2) then
|
||||
|
||||
do p=nC(2)+1,nBas-nR(2)
|
||||
do i=nC(2)+1,nO(2)
|
||||
do cd=1,nP
|
||||
eps = e(p,2) + e(i,2) - Omega1(cd)
|
||||
Z(p,2) = Z(p,2) - rho1(p,i,cd,2)**2*(eps/(eps**2 + eta**2))**2
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
! Virtual part of the T-matrix self-energy
|
||||
|
||||
do p=nC(2)+1,nBas-nR(2)
|
||||
do a=nO(2)+1,nBas-nR(2)
|
||||
do kl=1,nH
|
||||
eps = e(p,2) + e(a,2) - Omega2(kl)
|
||||
Z(p,2) = Z(p,2) - rho2(p,a,kl,2)**2*(eps/(eps**2 + eta**2))**2
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end if
|
||||
|
||||
end subroutine unrestricted_renormalization_factor_Tmatrix
|
||||
147
src/GT/unrestricted_self_energy_Tmatrix_diag.f90
Normal file
147
src/GT/unrestricted_self_energy_Tmatrix_diag.f90
Normal file
|
|
@ -0,0 +1,147 @@
|
|||
subroutine unrestricted_self_energy_Tmatrix_diag(ispin,eta,nBas,nC,nO,nV,nR,nH,nP,e,Omega1,rho1,Omega2,rho2,EcGM,SigT)
|
||||
|
||||
! Compute diagonal of the correlation part of the T-matrix self-energy
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
double precision,intent(in) :: eta
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nC(nspin)
|
||||
integer,intent(in) :: nO(nspin)
|
||||
integer,intent(in) :: nV(nspin)
|
||||
integer,intent(in) :: nR(nspin)
|
||||
integer,intent(in) :: nH,ispin
|
||||
integer,intent(in) :: nP
|
||||
double precision,intent(in) :: e(nBas,nspin)
|
||||
double precision,intent(in) :: Omega1(nP)
|
||||
double precision,intent(in) :: rho1(nBas,nBas,nP,nspin)
|
||||
double precision,intent(in) :: Omega2(nH)
|
||||
double precision,intent(in) :: rho2(nBas,nBas,nH,nspin)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: i,j,a,b,p,cd,kl
|
||||
double precision :: eps
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(inout) :: EcGM(nspin)
|
||||
double precision,intent(inout) :: SigT(nBas,nspin)
|
||||
|
||||
!----------------------------------------------
|
||||
! Occupied part of the T-matrix self-energy
|
||||
!----------------------------------------------
|
||||
|
||||
if(ispin==1) then
|
||||
|
||||
do p=nC(1)+1,nBas-nR(1)
|
||||
do i=nC(1)+1,nO(1)
|
||||
do cd=1,nP
|
||||
eps = e(p,1) + e(i,1) - Omega1(cd)
|
||||
SigT(p,1) = SigT(p,1) + rho1(p,i,cd,1)**2*eps/(eps**2 + eta**2)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end if
|
||||
|
||||
!beta part
|
||||
|
||||
if(ispin==2) then
|
||||
|
||||
do p=nC(2)+1,nBas-nR(2)
|
||||
do i=nC(2)+1,nO(2)
|
||||
do cd=1,nP
|
||||
eps = e(p,2) + e(i,2) - Omega1(cd)
|
||||
SigT(p,2) = SigT(p,2) + rho1(p,i,cd,2)**2*eps/(eps**2 + eta**2)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end if
|
||||
|
||||
!----------------------------------------------
|
||||
! Virtual part of the T-matrix self-energy
|
||||
!----------------------------------------------
|
||||
|
||||
!alpha part
|
||||
|
||||
if(ispin==1) then
|
||||
|
||||
do p=nC(1)+1,nBas-nR(1)
|
||||
do a=nO(1)+1,nBas-nR(1)
|
||||
do kl=1,nH
|
||||
eps = e(p,1) + e(a,1) - Omega2(kl)
|
||||
SigT(p,1) = SigT(p,1) + rho2(p,a,kl,1)**2*eps/(eps**2 + eta**2)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end if
|
||||
|
||||
!alpha part
|
||||
|
||||
if(ispin==2) then
|
||||
|
||||
do p=nC(2)+1,nBas-nR(2)
|
||||
do a=nO(2)+1,nBas-nR(2)
|
||||
do kl=1,nH
|
||||
eps = e(p,2) + e(a,2) - Omega2(kl)
|
||||
SigT(p,2) = SigT(p,2) + rho2(p,a,kl,2)**2*eps/(eps**2 + eta**2)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end if
|
||||
|
||||
!----------------------------------------------
|
||||
! Galitskii-Migdal correlation energy
|
||||
!----------------------------------------------
|
||||
if(ispin==1) then
|
||||
|
||||
do i=nC(1)+1,nO(1)
|
||||
do j=nC(1)+1,nO(1)
|
||||
do cd=1,nP
|
||||
eps = e(i,1) + e(j,1) - Omega1(cd)
|
||||
EcGM(1) = EcGM(1) + rho1(i,j,cd,1)*rho1(i,j,cd,1)*eps/(eps**2 + eta**2)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
do a=nO(1)+1,nBas-nR(1)
|
||||
do b=nO(1)+1,nBas-nR(1)
|
||||
do kl=1,nH
|
||||
eps = e(a,1) + e(b,1) - Omega2(kl)
|
||||
EcGM(1) = EcGM(1) - rho2(a,b,kl,1)*rho2(a,b,kl,1)*eps/(eps**2 + eta**2)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end if
|
||||
|
||||
if(ispin==2) then
|
||||
|
||||
do i=nC(2)+1,nO(2)
|
||||
do j=nC(2)+1,nO(2)
|
||||
do cd=1,nP
|
||||
eps = e(i,2) + e(j,2) - Omega1(cd)
|
||||
EcGM(2) = EcGM(2) + rho1(i,j,cd,2)*rho1(i,j,cd,2)*eps/(eps**2 + eta**2)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
do a=nO(2)+1,nBas-nR(2)
|
||||
do b=nO(2)+1,nBas-nR(2)
|
||||
do kl=1,nH
|
||||
eps = e(a,2) + e(b,2) - Omega2(kl)
|
||||
EcGM(2) = EcGM(2) - rho2(a,b,kl,2)*rho2(a,b,kl,2)*eps/(eps**2 + eta**2)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end if
|
||||
|
||||
end subroutine unrestricted_self_energy_Tmatrix_diag
|
||||
|
|
@ -1155,7 +1155,11 @@ program QuAcK
|
|||
|
||||
if(unrestricted) then
|
||||
|
||||
print*,'!!! G0T0 NYI at the unrestricted level !!!'
|
||||
!print*,'!!! G0T0 NYI at the unrestricted level !!!'
|
||||
call UG0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn, &
|
||||
spin_conserved,spin_flip,linGT,eta_GT,regGT,nBas,nC,nO,nV, &
|
||||
nR,nS,ENuc,EUHF,ERI_AO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb, &
|
||||
dipole_int_aa,dipole_int_bb,PHF,cHF,eHF,Vxc,eG0T0)
|
||||
|
||||
else
|
||||
|
||||
|
|
|
|||
100
src/eDFT/CC_B88_gga_exchange_energy.f90
Normal file
100
src/eDFT/CC_B88_gga_exchange_energy.f90
Normal file
|
|
@ -0,0 +1,100 @@
|
|||
subroutine CC_B88_gga_exchange_energy(nEns,wEns,nCC,aCC,nGrid,weight,&
|
||||
rho,drho,Cx_choice,Ex)
|
||||
|
||||
! Compute the unrestricted version of the curvature-corrected exchange functional
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: nEns
|
||||
double precision,intent(in) :: wEns(nEns)
|
||||
integer,intent(in) :: nCC
|
||||
double precision,intent(in) :: aCC(nCC,nEns-1)
|
||||
integer,intent(in) :: nGrid
|
||||
double precision,intent(in) :: weight(nGrid)
|
||||
double precision,intent(in) :: rho(nGrid)
|
||||
double precision,intent(in) :: drho(3,nGrid)
|
||||
integer,intent(in) :: Cx_choice
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: iG
|
||||
double precision :: b
|
||||
double precision :: r,g,x
|
||||
|
||||
double precision :: a1,b1,c1,d1,w1
|
||||
double precision :: a2,b2,c2,d2,w2
|
||||
double precision :: Fx1,Fx2,Cx
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision :: Ex
|
||||
|
||||
! Coefficients for B88 GGA exchange functional
|
||||
|
||||
b = 0.0042d0
|
||||
|
||||
! Defining enhancements factor for weight-dependent functionals
|
||||
|
||||
! Parameters for first state
|
||||
|
||||
a1 = aCC(1,1)
|
||||
b1 = aCC(2,1)
|
||||
c1 = aCC(3,1)
|
||||
d1 = aCC(4,1)
|
||||
|
||||
! Parameters for second state
|
||||
|
||||
a2 = aCC(1,2)
|
||||
b2 = aCC(2,2)
|
||||
c2 = aCC(3,2)
|
||||
d2 = aCC(4,2)
|
||||
|
||||
|
||||
w1 = wEns(2)
|
||||
Fx1 = 1d0 + a1*w1 + b1*w1**2 + c1*w1**3 + d1*w1**4
|
||||
|
||||
w2 = wEns(3)
|
||||
Fx2 = 1d0 + a2*w2 + b2*w2**2 + c2*w2**3 + d2*w2**4
|
||||
|
||||
|
||||
select case (Cx_choice)
|
||||
|
||||
case(1)
|
||||
Cx = Fx1
|
||||
|
||||
case(2)
|
||||
Cx = Fx2
|
||||
|
||||
case(3)
|
||||
Cx = Fx2*Fx1
|
||||
|
||||
case default
|
||||
Cx = 1.d0
|
||||
|
||||
end select
|
||||
|
||||
|
||||
! Compute GIC-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)*r**(4d0/3d0)*(CxLSDA - b*x**2/(1d0 + 6d0*b*x*asinh(x)))
|
||||
|
||||
end if
|
||||
|
||||
end do
|
||||
|
||||
Ex = Cx*Ex
|
||||
|
||||
end subroutine CC_B88_gga_exchange_energy
|
||||
125
src/eDFT/CC_B88_gga_exchange_potential.f90
Normal file
125
src/eDFT/CC_B88_gga_exchange_potential.f90
Normal file
|
|
@ -0,0 +1,125 @@
|
|||
subroutine CC_B88_gga_exchange_potential(nEns,wEns,nCC,aCC,nGrid,weight,nBas,&
|
||||
AO,dAO,rho,drho,Cx_choice,doNcentered,Fx)
|
||||
|
||||
! Compute the unrestricted version of the curvature-corrected exchange potential
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: nEns
|
||||
double precision,intent(in) :: wEns(nEns)
|
||||
integer,intent(in) :: nCC
|
||||
double precision,intent(in) :: aCC(nCC,nEns-1)
|
||||
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)
|
||||
integer,intent(in) :: Cx_choice
|
||||
logical,intent(in) :: doNcentered
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: mu,nu,iG
|
||||
double precision :: b
|
||||
double precision :: vAO,gAO
|
||||
double precision :: r,g,x,dxdr,dxdg,f
|
||||
double precision :: a1,b1,c1,d1,w1
|
||||
double precision :: a2,b2,c2,d2,w2
|
||||
double precision :: Fx1,Fx2,Cx
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: Fx(nBas,nBas)
|
||||
|
||||
! Coefficients for B88 GGA exchange functional
|
||||
|
||||
b = 0.0042d0
|
||||
|
||||
! Defining enhancements factor for weight-dependent functionals
|
||||
|
||||
! Parameters for first state
|
||||
|
||||
a1 = aCC(1,1)
|
||||
b1 = aCC(2,1)
|
||||
c1 = aCC(3,1)
|
||||
d1 = aCC(4,1)
|
||||
|
||||
! Parameters for second state
|
||||
|
||||
a2 = aCC(1,2)
|
||||
b2 = aCC(2,2)
|
||||
c2 = aCC(3,2)
|
||||
d2 = aCC(4,2)
|
||||
|
||||
w1 = wEns(2)
|
||||
Fx1 = 1d0 + a1*w1 + b1*w1**2 + c1*w1**3 + d1*w1**4
|
||||
|
||||
w2 = wEns(3)
|
||||
Fx2 = 1d0 + a2*w2 + b2*w2**2 + c2*w2**3 + d2*w2**4
|
||||
|
||||
select case (Cx_choice)
|
||||
|
||||
case(1)
|
||||
Cx = Fx1
|
||||
|
||||
case(2)
|
||||
Cx = Fx2
|
||||
|
||||
case(3)
|
||||
Cx = Fx2*Fx1
|
||||
|
||||
case default
|
||||
Cx = 1.d0
|
||||
|
||||
end select
|
||||
|
||||
|
||||
! 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
|
||||
|
||||
vAO = weight(iG)*AO(mu,iG)*AO(nu,iG)
|
||||
|
||||
g = drho(1,iG)**2 + drho(2,iG)**2 + drho(3,iG)**2
|
||||
x = sqrt(g)/r**(4d0/3d0)
|
||||
dxdr = - 4d0*sqrt(g)/(3d0*r**(7d0/3d0))/x
|
||||
dxdg = + 1d0/(2d0*sqrt(g)*r**(4d0/3d0))/x
|
||||
|
||||
f = b*x**2/(1d0 + 6d0*b*x*asinh(x))
|
||||
|
||||
Fx(mu,nu) = Fx(mu,nu) + vAO*( &
|
||||
4d0/3d0*r**(1d0/3d0)*(CxLSDA - f) &
|
||||
- 2d0*r**(4d0/3d0)*dxdr*f &
|
||||
+ r**(4d0/3d0)*dxdr*(6d0*b*x*asinh(x) + 6d0*b*x**2/sqrt(1d0+x**2))*f/(1d0 + 6d0*b*x*asinh(x)) )
|
||||
|
||||
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*r**(4d0/3d0)*dxdg*( &
|
||||
- 2d0*f + (6d0*b*x*asinh(x) + 6d0*b*x**2/sqrt(1d0+x**2))*f/(1d0 + 6d0*b*x*asinh(x)) )
|
||||
|
||||
end if
|
||||
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
Fx(:,:) = Cx*Fx(:,:)
|
||||
|
||||
end subroutine CC_B88_gga_exchange_potential
|
||||
|
||||
|
|
@ -1,4 +1,6 @@
|
|||
subroutine CC_lda_exchange_derivative_discontinuity(nEns,wEns,nCC,aCC,nGrid,weight,rhow,Cx_choice,doNcentered,ExDD)
|
||||
subroutine CC_lda_exchange_derivative_discontinuity(nEns,wEns,nCC,aCC,nGrid,weight,rhow,Cx_choice,&
|
||||
doNcentered,kappa,ExDD)
|
||||
|
||||
|
||||
! Compute the unrestricted version of the curvature-corrected exchange ensemble derivative
|
||||
|
||||
|
|
@ -16,6 +18,7 @@ subroutine CC_lda_exchange_derivative_discontinuity(nEns,wEns,nCC,aCC,nGrid,weig
|
|||
double precision,intent(in) :: rhow(nGrid)
|
||||
integer,intent(in) :: Cx_choice
|
||||
logical,intent(in) :: doNcentered
|
||||
double precision,intent(in) :: kappa(nEns)
|
||||
|
||||
! Local variables
|
||||
|
||||
|
|
@ -153,7 +156,13 @@ subroutine CC_lda_exchange_derivative_discontinuity(nEns,wEns,nCC,aCC,nGrid,weig
|
|||
do iEns=1,nEns
|
||||
do jEns=2,nEns
|
||||
|
||||
ExDD(iEns) = ExDD(iEns) + (Kronecker_delta(iEns,jEns) - wEns(jEns))*dExdw(jEns)
|
||||
if(doNcentered) then
|
||||
|
||||
ExDD(iEns) = ExDD(iEns) + (Kronecker_delta(iEns,jEns) - kappa(iEns)*wEns(jEns))*dExdw(jEns)
|
||||
else
|
||||
|
||||
ExDD(iEns) = ExDD(iEns) + (Kronecker_delta(iEns,jEns) - wEns(jEns))*dExdw(jEns)
|
||||
end if
|
||||
|
||||
end do
|
||||
end do
|
||||
|
|
|
|||
|
|
@ -352,6 +352,9 @@ subroutine UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nCC,aCC,nGrid,weight,maxSCF,t
|
|||
end do
|
||||
write(*,*)'------------------------------------------------------------------------------------------'
|
||||
|
||||
! print*,'Ensemble energy:',Ew + ENuc,'au'
|
||||
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! End of SCF loop
|
||||
!------------------------------------------------------------------------
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
subroutine exchange_derivative_discontinuity(rung,DFA,nEns,wEns,nCC,aCC,nGrid,weight,rhow,drhow,&
|
||||
Cx_choice,doNcentered,ExDD)
|
||||
Cx_choice,doNcentered,kappa,ExDD)
|
||||
|
||||
! Compute the exchange part of the derivative discontinuity
|
||||
|
||||
|
|
@ -20,11 +20,12 @@ subroutine exchange_derivative_discontinuity(rung,DFA,nEns,wEns,nCC,aCC,nGrid,we
|
|||
double precision,intent(in) :: drhow(ncart,nGrid)
|
||||
integer,intent(in) :: Cx_choice
|
||||
logical,intent(in) :: doNcentered
|
||||
double precision,intent(in) :: kappa(nEns)
|
||||
|
||||
! Local variables
|
||||
!Local variables
|
||||
|
||||
|
||||
! Output variables
|
||||
!Output variables
|
||||
|
||||
double precision,intent(out) :: ExDD(nEns)
|
||||
|
||||
|
|
@ -41,7 +42,7 @@ subroutine exchange_derivative_discontinuity(rung,DFA,nEns,wEns,nCC,aCC,nGrid,we
|
|||
case(1)
|
||||
|
||||
call lda_exchange_derivative_discontinuity(DFA,nEns,wEns(:),nCC,aCC,nGrid,weight(:),&
|
||||
rhow(:),Cx_choice,doNcentered,ExDD(:))
|
||||
rhow(:),Cx_choice,doNcentered,kappa,ExDD(:))
|
||||
! GGA functionals
|
||||
|
||||
case(2)
|
||||
|
|
|
|||
|
|
@ -49,7 +49,7 @@ subroutine exchange_energy(rung,DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,
|
|||
|
||||
case(2)
|
||||
|
||||
call gga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ex)
|
||||
call gga_exchange_energy(DFA,nEns,wEns,nCC,aCC,nGrid,weight,rho,drho,Cx_choice,Ex)
|
||||
|
||||
! MGGA functionals
|
||||
|
||||
|
|
|
|||
|
|
@ -59,7 +59,8 @@ subroutine exchange_potential(rung,DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weig
|
|||
|
||||
case(2)
|
||||
|
||||
call gga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
|
||||
call gga_exchange_potential(DFA,nEns,wEns,nCC,aCC,nGrid,weight,nBas,AO,dAO,rho,drho,&
|
||||
Cx_choice,Fx)
|
||||
|
||||
! MGGA functionals
|
||||
|
||||
|
|
|
|||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine gga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ex)
|
||||
subroutine gga_exchange_energy(DFA,nEns,wEns,nCC,aCC,nGrid,weight,rho,drho,Cx_choice,Ex)
|
||||
|
||||
! Select GGA exchange functional for energy calculation
|
||||
|
||||
|
|
@ -11,11 +11,15 @@ subroutine gga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ex)
|
|||
integer,intent(in) :: DFA
|
||||
integer,intent(in) :: nEns
|
||||
double precision,intent(in) :: wEns(nEns)
|
||||
integer,intent(in) :: nCC
|
||||
double precision,intent(in) :: aCC(nCC,nEns-1)
|
||||
integer,intent(in) :: nGrid
|
||||
double precision,intent(in) :: weight(nGrid)
|
||||
double precision,intent(in) :: rho(nGrid)
|
||||
integer,intent(in) :: Cx_choice
|
||||
double precision,intent(in) :: drho(ncart,nGrid)
|
||||
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision :: Ex
|
||||
|
|
@ -34,6 +38,11 @@ subroutine gga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ex)
|
|||
|
||||
call PBE_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
|
||||
|
||||
case (4)
|
||||
|
||||
call CC_B88_gga_exchange_energy(nEns,wEns,nCC,aCC,nGrid,weight,rho,drho,&
|
||||
Cx_choice,Ex)
|
||||
|
||||
case default
|
||||
|
||||
call print_warning('!!! GGA exchange energy not available !!!')
|
||||
|
|
|
|||
|
|
@ -1,4 +1,5 @@
|
|||
subroutine gga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
|
||||
subroutine gga_exchange_potential(DFA,nEns,wEns,nCC,aCC,nGrid,weight,nBas,AO,dAO,&
|
||||
rho,drho,Cx_choice,Fx)
|
||||
|
||||
! Select GGA exchange functional for potential calculation
|
||||
|
||||
|
|
@ -10,6 +11,8 @@ subroutine gga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drh
|
|||
integer,intent(in) :: DFA
|
||||
integer,intent(in) :: nEns
|
||||
double precision,intent(in) :: wEns(nEns)
|
||||
integer,intent(in) :: nCC
|
||||
double precision,intent(in) :: aCC(nCC,nEns-1)
|
||||
integer,intent(in) :: nGrid
|
||||
double precision,intent(in) :: weight(nGrid)
|
||||
integer,intent(in) :: nBas
|
||||
|
|
@ -17,6 +20,7 @@ subroutine gga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drh
|
|||
double precision,intent(in) :: dAO(3,nBas,nGrid)
|
||||
double precision,intent(in) :: rho(nGrid)
|
||||
double precision,intent(in) :: drho(3,nGrid)
|
||||
integer,intent(in) :: Cx_choice
|
||||
|
||||
! Output variables
|
||||
|
||||
|
|
@ -38,6 +42,11 @@ subroutine gga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drh
|
|||
|
||||
call PBE_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
|
||||
|
||||
case (4)
|
||||
|
||||
call CC_B88_gga_exchange_potential(nEns,wEns,nCC,aCC,nGrid,weight,nBas,AO,dAO,rho,drho,&
|
||||
Cx_choice,Fx)
|
||||
|
||||
case default
|
||||
|
||||
call print_warning('!!! GGA exchange potential not available !!!')
|
||||
|
|
|
|||
|
|
@ -150,21 +150,22 @@ subroutine individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns,nC
|
|||
|
||||
do ispin=1,nspin
|
||||
call exchange_derivative_discontinuity(x_rung,x_DFA,nEns,wEns,nCC,aCC,nGrid,weight, &
|
||||
rhow(:,ispin),drhow(:,:,ispin),Cx_choice,doNcentered,ExDD(ispin,:))
|
||||
rhow(:,ispin),drhow(:,:,ispin),Cx_choice,&
|
||||
doNcentered,kappa,ExDD(ispin,:))
|
||||
end do
|
||||
|
||||
call correlation_derivative_discontinuity(c_rung,c_DFA,nEns,wEns,nGrid,weight,rhow,drhow,EcDD)
|
||||
|
||||
! Scaling derivative discontinuity for N-centered ensembles
|
||||
|
||||
if(doNcentered) then
|
||||
! if(doNcentered) then
|
||||
|
||||
do iEns=1,nEns
|
||||
ExDD(:,iEns) = (1d0 - kappa(iEns))*ExDD(:,iEns)
|
||||
EcDD(:,iEns) = (1d0 - kappa(iEns))*EcDD(:,iEns)
|
||||
end do
|
||||
! do iEns=1,nEns
|
||||
! ExDD(:,iEns) = (1d0 - kappa(iEns))*ExDD(:,iEns)
|
||||
! EcDD(:,iEns) = (1d0 - kappa(iEns))*EcDD(:,iEns)
|
||||
! end do
|
||||
|
||||
end if
|
||||
! end if
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Total energy
|
||||
|
|
@ -187,6 +188,8 @@ subroutine individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns,nC
|
|||
end do
|
||||
|
||||
end if
|
||||
|
||||
print*,'LZshift=',sum(LZH(:)) + sum(LZx(:)) + sum(LZc(:))
|
||||
|
||||
! do iEns=1,nEns
|
||||
! E(iEns) = sum(ET(:,iEns)) + sum(EV(:,iEns)) &
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
subroutine lda_exchange_derivative_discontinuity(DFA,nEns,wEns,nCC,aCC,nGrid,weight,rhow,&
|
||||
Cx_choice,doNcentered,ExDD)
|
||||
Cx_choice,doNcentered,kappa,ExDD)
|
||||
|
||||
! Compute the exchange LDA part of the derivative discontinuity
|
||||
|
||||
|
|
@ -19,6 +19,7 @@ subroutine lda_exchange_derivative_discontinuity(DFA,nEns,wEns,nCC,aCC,nGrid,wei
|
|||
double precision,intent(in) :: rhow(nGrid)
|
||||
integer,intent(in) :: Cx_choice
|
||||
logical,intent(in) :: doNcentered
|
||||
double precision,intent(in) :: kappa(nEns)
|
||||
|
||||
! Local variables
|
||||
|
||||
|
|
@ -38,7 +39,7 @@ subroutine lda_exchange_derivative_discontinuity(DFA,nEns,wEns,nCC,aCC,nGrid,wei
|
|||
case (2)
|
||||
|
||||
call CC_lda_exchange_derivative_discontinuity(nEns,wEns,nCC,aCC,nGrid,weight,rhow,&
|
||||
Cx_choice,doNcentered,ExDD)
|
||||
Cx_choice,doNcentered,kappa,ExDD)
|
||||
|
||||
case default
|
||||
|
||||
|
|
|
|||
|
|
@ -117,7 +117,11 @@ subroutine read_options_dft(nBas,method,x_rung,x_DFA,c_rung,c_DFA,SGn,nEns,wEns,
|
|||
case ('PBE')
|
||||
|
||||
x_DFA = 3
|
||||
|
||||
|
||||
case ('CC-B88')
|
||||
|
||||
x_DFA = 4
|
||||
|
||||
case default
|
||||
|
||||
call print_warning('!!! GGA exchange functional not available !!!')
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user