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update eDFT

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This commit is contained in:
Pierre-Francois Loos 2020-09-15 10:40:51 +02:00
parent 65ca5214b6
commit 2142a13bda
6 changed files with 13 additions and 12 deletions
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3
input/basis
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@ -26,4 +26,5 @@ P 3
P 1 P 1
1 0.0240300 1.0000000 1 0.0240300 1.0000000
D 1 D 1
1 0.1239000 1.0000000 1 0.1239000 1.0000000

10
input/dft
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@ -19,16 +19,16 @@
# Number of states in ensemble (nEns) # Number of states in ensemble (nEns)
3 3
# occupation numbers of orbitals # occupation numbers of orbitals
1 1 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
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
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
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
0 0 0 0 0 0 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 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) # Ensemble weights: wEns(1),...,wEns(nEns-1)
0.20 0.30 0.00 0.00
# Ncentered ? 0 for NO # Ncentered ? 0 for NO
1 1
# Parameters for CC weight-dependent exchange functional # Parameters for CC weight-dependent exchange functional

3
input/weight
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@ -26,4 +26,5 @@ P 3
P 1 P 1
1 0.0240300 1.0000000 1 0.0240300 1.0000000
D 1 D 1
1 0.1239000 1.0000000 1 0.1239000 1.0000000

4
src/QuAcK/QuAcK.f90
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@ -221,12 +221,12 @@ program QuAcK
if(doSph) then if(doSph) then
call read_integrals_sph(nEl(:),nBas,S,T,V,Hc,ERI_AO) call read_integrals_sph(nBas,S,T,V,Hc,ERI_AO)
else else
call system('./GoQCaml') call system('./GoQCaml')
call read_integrals(nEl(:),nBas,S,T,V,Hc,ERI_AO) call read_integrals(nBas,S,T,V,Hc,ERI_AO)
end if end if

2
src/eDFT/eDFT.f90
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@ -123,7 +123,7 @@ program eDFT
call cpu_time(start_int) call cpu_time(start_int)
call system('./GoQCaml') call system('./GoQCaml')
call read_integrals(nEl(:),nBas,S,T,V,Hc,ERI) call read_integrals(nBas,S,T,V,Hc,ERI)
call cpu_time(end_int) call cpu_time(end_int)

3
src/utils/read_integrals.f90
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@ -1,4 +1,4 @@
subroutine read_integrals(nEl,nBas,S,T,V,Hc,G) subroutine read_integrals(nBas,S,T,V,Hc,G)
! Read one- and two-electron integrals from files ! Read one- and two-electron integrals from files
@ -12,7 +12,6 @@ subroutine read_integrals(nEl,nBas,S,T,V,Hc,G)
! Local variables ! Local variables
logical :: debug logical :: debug
integer :: nEl(nspin)
integer :: mu,nu,la,si integer :: mu,nu,la,si
double precision :: Ov,Kin,Nuc,ERI double precision :: Ov,Kin,Nuc,ERI
double precision :: lambda double precision :: lambda