diff --git a/input/dft b/input/dft index 78b4137..d296083 100644 --- a/input/dft +++ b/input/dft @@ -19,7 +19,7 @@ # Number of states in ensemble (nEns) 1 # occupation numbers - 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + 1 1 1 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 diff --git a/input/methods b/input/methods index dbe88da..33cd61e 100644 --- a/input/methods +++ b/input/methods @@ -1,5 +1,5 @@ # RHF UHF KS MOM - T F F F + F T F F # MP2* MP3 MP2-F12 F F F # CCD DCD CCSD CCSD(T) @@ -13,7 +13,7 @@ # G0F2 evGF2 G0F3 evGF3 F F F F # G0W0* evGW* qsGW* - T T F + T F F # G0T0 evGT qsGT F F F # MCMP2 diff --git a/input/options b/input/options index 1d5bf49..24bc7ba 100644 --- a/input/options +++ b/input/options @@ -5,7 +5,7 @@ # CC: maxSCF thresh DIIS n_diis 64 0.00001 T 5 # spin: TDA singlet triplet spin_conserved spin_flip - F T T T T + T T T T T # GF: maxSCF thresh DIIS n_diis lin eta renorm 256 0.00001 T 5 T 0.0 3 # GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0 @@ -13,6 +13,6 @@ # ACFDT: AC Kx XBS F F T # BSE: BSE dBSE dTDA evDyn - F T T F + T T T F # MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift 1000000 100000 10 0.3 10000 1234 T diff --git a/src/QuAcK/QuAcK.f90 b/src/QuAcK/QuAcK.f90 index ec48069..1bf48b3 100644 --- a/src/QuAcK/QuAcK.f90 +++ b/src/QuAcK/QuAcK.f90 @@ -32,7 +32,7 @@ program QuAcK double precision,allocatable :: ZNuc(:),rNuc(:,:) double precision,allocatable :: cHF(:,:,:),eHF(:,:),PHF(:,:,:) - double precision,allocatable :: Vxc(:,:,:) + double precision,allocatable :: Vxc(:,:) double precision,allocatable :: eG0W0(:,:) double precision,allocatable :: eG0T0(:,:) @@ -237,7 +237,7 @@ program QuAcK allocate(cHF(nBas,nBas,nspin),eHF(nBas,nspin),eG0W0(nBas,nspin),eG0T0(nBas,nspin),PHF(nBas,nBas,nspin), & S(nBas,nBas),T(nBas,nBas),V(nBas,nBas),Hc(nBas,nBas),X(nBas,nBas),ERI_AO(nBas,nBas,nBas,nBas), & - dipole_int_AO(nBas,nBas,ncart),dipole_int_MO(nBas,nBas,ncart),Vxc(nBas,nBas,nspin)) + dipole_int_AO(nBas,nBas,ncart),dipole_int_MO(nBas,nBas,ncart),Vxc(nBas,nspin)) ! Read integrals