From 2142a13bda5ab690d98c88df667b088e84760f94 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Tue, 15 Sep 2020 10:40:51 +0200 Subject: [PATCH] update eDFT --- input/basis | 3 ++- input/dft | 10 +++++----- input/weight | 3 ++- src/QuAcK/QuAcK.f90 | 4 ++-- src/eDFT/eDFT.f90 | 2 +- src/utils/read_integrals.f90 | 3 +-- 6 files changed, 13 insertions(+), 12 deletions(-) diff --git a/input/basis b/input/basis index a82aa28..b2b2293 100644 --- a/input/basis +++ b/input/basis @@ -26,4 +26,5 @@ P 3 P 1 1 0.0240300 1.0000000 D 1 - 1 0.1239000 1.0000000 + 1 0.1239000 1.0000000 + diff --git a/input/dft b/input/dft index a4a3113..dc22484 100644 --- a/input/dft +++ b/input/dft @@ -19,16 +19,16 @@ # Number of states in ensemble (nEns) 3 # 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 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) - 0.20 0.30 + 0.00 0.00 # Ncentered ? 0 for NO 1 # Parameters for CC weight-dependent exchange functional diff --git a/input/weight b/input/weight index a82aa28..b2b2293 100644 --- a/input/weight +++ b/input/weight @@ -26,4 +26,5 @@ P 3 P 1 1 0.0240300 1.0000000 D 1 - 1 0.1239000 1.0000000 + 1 0.1239000 1.0000000 + diff --git a/src/QuAcK/QuAcK.f90 b/src/QuAcK/QuAcK.f90 index cd0fd8a..1b3621d 100644 --- a/src/QuAcK/QuAcK.f90 +++ b/src/QuAcK/QuAcK.f90 @@ -221,12 +221,12 @@ program QuAcK 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 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 diff --git a/src/eDFT/eDFT.f90 b/src/eDFT/eDFT.f90 index e9ba259..74ef803 100644 --- a/src/eDFT/eDFT.f90 +++ b/src/eDFT/eDFT.f90 @@ -123,7 +123,7 @@ program eDFT call cpu_time(start_int) 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) diff --git a/src/utils/read_integrals.f90 b/src/utils/read_integrals.f90 index 9ae5458..719df20 100644 --- a/src/utils/read_integrals.f90 +++ b/src/utils/read_integrals.f90 @@ -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 @@ -12,7 +12,6 @@ subroutine read_integrals(nEl,nBas,S,T,V,Hc,G) ! Local variables logical :: debug - integer :: nEl(nspin) integer :: mu,nu,la,si double precision :: Ov,Kin,Nuc,ERI double precision :: lambda