diff --git a/input/basis b/input/basis index 80356bb..0a75001 100644 --- a/input/basis +++ b/input/basis @@ -1,64 +1,7 @@ -1 6 -S 9 -1 9.046000E+03 7.000000E-04 -2 1.357000E+03 5.389000E-03 -3 3.093000E+02 2.740600E-02 -4 8.773000E+01 1.032070E-01 -5 2.856000E+01 2.787230E-01 -6 1.021000E+01 4.485400E-01 -7 3.838000E+00 2.782380E-01 -8 7.466000E-01 1.544000E-02 -9 2.248000E-01 -2.864000E-03 -S 9 -1 9.046000E+03 -1.530000E-04 -2 1.357000E+03 -1.208000E-03 -3 3.093000E+02 -5.992000E-03 -4 8.773000E+01 -2.454400E-02 -5 2.856000E+01 -6.745900E-02 -6 1.021000E+01 -1.580780E-01 -7 3.838000E+00 -1.218310E-01 -8 7.466000E-01 5.490030E-01 -9 2.248000E-01 5.788150E-01 +1 2 +S 3 + 1 38.4216340 0.0237660 + 2 5.7780300 0.1546790 + 3 1.2417740 0.4696300 S 1 -1 2.248000E-01 1.000000E+00 -P 4 -1 1.355000E+01 3.991900E-02 -2 2.917000E+00 2.171690E-01 -3 7.973000E-01 5.103190E-01 -4 2.185000E-01 4.622140E-01 -P 1 -1 2.185000E-01 1.000000E+00 -D 1 -1 8.170000E-01 1.0000000 -2 6 -S 9 -1 9.046000E+03 7.000000E-04 -2 1.357000E+03 5.389000E-03 -3 3.093000E+02 2.740600E-02 -4 8.773000E+01 1.032070E-01 -5 2.856000E+01 2.787230E-01 -6 1.021000E+01 4.485400E-01 -7 3.838000E+00 2.782380E-01 -8 7.466000E-01 1.544000E-02 -9 2.248000E-01 -2.864000E-03 -S 9 -1 9.046000E+03 -1.530000E-04 -2 1.357000E+03 -1.208000E-03 -3 3.093000E+02 -5.992000E-03 -4 8.773000E+01 -2.454400E-02 -5 2.856000E+01 -6.745900E-02 -6 1.021000E+01 -1.580780E-01 -7 3.838000E+00 -1.218310E-01 -8 7.466000E-01 5.490030E-01 -9 2.248000E-01 5.788150E-01 -S 1 -1 2.248000E-01 1.000000E+00 -P 4 -1 1.355000E+01 3.991900E-02 -2 2.917000E+00 2.171690E-01 -3 7.973000E-01 5.103190E-01 -4 2.185000E-01 4.622140E-01 -P 1 -1 2.185000E-01 1.000000E+00 -D 1 -1 8.170000E-01 1.0000000 + 1 0.2979640 1.0000000 diff --git a/input/molecule b/input/molecule index 76ebcdf..c78e87e 100644 --- a/input/molecule +++ b/input/molecule @@ -1,5 +1,4 @@ # nAt nEla nElb nCore nRyd - 2 7 7 0 0 + 1 1 1 0 0 # Znuc x y z - N 0. 0. -1.04008632 - N 0. 0. +1.04008632 + He 0.0 0.0 0.0 diff --git a/input/molecule.xyz b/input/molecule.xyz index e1773f0..797b5fc 100644 --- a/input/molecule.xyz +++ b/input/molecule.xyz @@ -1,4 +1,3 @@ - 2 + 1 - N 0.0000000000 0.0000000000 -0.5503900175 - N 0.0000000000 0.0000000000 0.5503900175 + He 0.0000000000 0.0000000000 0.0000000000 diff --git a/input/options b/input/options index dc50de4..a8ee178 100644 --- a/input/options +++ b/input/options @@ -6,13 +6,13 @@ 64 0.0000001 T 5 # spin: singlet triplet TDA T T F -# GF: maxSCF thresh DIIS n_diis lin eta renorm +# GF: maxSCF thresh DIIS n_diis lin eta renorm 256 0.00001 T 5 T 0.00367493 3 # GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0 256 0.00001 T 5 T 0.00367493 F F T F F # ACFDT: AC Kx XBS F F T # BSE: BSE dBSE dTDA evDyn - T T T F + T T F F # MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift 1000000 100000 10 0.3 10000 1234 T diff --git a/src/QuAcK/BSE2_dynamic_perturbation.f90 b/src/QuAcK/BSE2_dynamic_perturbation.f90 index 9a69147..30883d8 100644 --- a/src/QuAcK/BSE2_dynamic_perturbation.f90 +++ b/src/QuAcK/BSE2_dynamic_perturbation.f90 @@ -48,6 +48,12 @@ subroutine BSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,eHF, if(.not.dTDA) allocate(Am_dyn(nS,nS),ZAm_dyn(nS,nS),B_dyn(nS,nS)) + if(dTDA) then + write(*,*) + write(*,*) '*** dynamical TDA activated ***' + write(*,*) + end if + ! Print main components of transition vectors call print_transition_vectors(nBas,nC,nO,nV,nR,nS,OmBSE,XpY,XmY) diff --git a/src/QuAcK/read_options.f90 b/src/QuAcK/read_options.f90 index d4d80e8..e5e8e14 100644 --- a/src/QuAcK/read_options.f90 +++ b/src/QuAcK/read_options.f90 @@ -163,9 +163,9 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t if(answer2 == 'T') linGW = .true. if(answer3 == 'T') COHSEX = .true. if(answer4 == 'T') SOSEX = .true. - if(answer5 == 'T') G0W = .true. + if(answer5 == 'T') TDA_W = .true. + if(answer6 == 'T') G0W = .true. if(answer7 == 'T') GW0 = .true. - if(answer7 == 'T') TDA_W = .true. if(.not.DIIS_GW) n_diis_GW = 1 ! Options for adiabatic connection