mirror of
https://github.com/pfloos/quack
synced 2024-08-25 05:31:47 +02:00
OK with eDFT
This commit is contained in:
parent
13185c8b64
commit
df0ee9e46f
@ -31,9 +31,9 @@
|
|||||||
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
||||||
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
||||||
# Ensemble weights: wEns(1),...,wEns(nEns-1)
|
# Ensemble weights: wEns(1),...,wEns(nEns-1)
|
||||||
0.5 0.0 0.0
|
0.25 0.0 0.0
|
||||||
# Ncentered ?
|
# Ncentered ?
|
||||||
F
|
T
|
||||||
# Parameters for CC weight-dependent exchange functional
|
# Parameters for CC weight-dependent exchange functional
|
||||||
4
|
4
|
||||||
0.0 0.0 0.0 0.0
|
0.0 0.0 0.0 0.0
|
||||||
|
@ -164,16 +164,17 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
|
|||||||
+ sum(LZH(:)) + sum(LZx(:)) + sum(LZc(:)) &
|
+ sum(LZH(:)) + sum(LZx(:)) + sum(LZc(:)) &
|
||||||
+ sum(ExDD(:,iEns)) + sum(EcDD(:,iEns))
|
+ sum(ExDD(:,iEns)) + sum(EcDD(:,iEns))
|
||||||
end do
|
end do
|
||||||
|
print*,E
|
||||||
|
|
||||||
! Alternative way of calculating individual energies
|
! Alternative way of calculating individual energies
|
||||||
|
|
||||||
! do iEns=1,nEns
|
do iEns=1,nEns
|
||||||
! E(iEns) = sum(ET(:,iEns)) + sum(EV(:,iEns)) &
|
E(iEns) = sum(ET(:,iEns)) + sum(EV(:,iEns)) &
|
||||||
! + sum(EH(:,iEns)) + sum(Ex(:,iEns)) + sum(Ec(:,iEns)) &
|
+ sum(EH(:,iEns)) + sum(Ex(:,iEns)) + sum(Ec(:,iEns)) &
|
||||||
! + sum(LZH(:)) + sum(LZx(:)) + sum(LZc(:)) &
|
+ sum(LZH(:)) + sum(LZx(:)) + sum(LZc(:)) &
|
||||||
! + sum(ExDD(:,iEns)) + sum(EcDD(:,iEns))
|
+ sum(ExDD(:,iEns)) + sum(EcDD(:,iEns))
|
||||||
! end do
|
end do
|
||||||
|
print*,E
|
||||||
|
|
||||||
!------------------------------------------------------------------------
|
!------------------------------------------------------------------------
|
||||||
! Excitation energies
|
! Excitation energies
|
||||||
|
Loading…
Reference in New Issue
Block a user