From b7475c58cf7d9f13a16b7ac6969368dee6421114 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Fri, 20 Sep 2019 22:28:01 +0200 Subject: [PATCH] huckel guess --- examples/molecule.H2 | 4 +-- examples/molecule.N2 | 8 +++--- input/basis | 65 ++++++++++++++++++-------------------------- input/molecule | 5 ++-- input/options | 4 +-- input/weight | 65 ++++++++++++++++++-------------------------- src/QuAcK/QuAcK.f90 | 2 +- src/QuAcK/RHF.f90 | 2 ++ 8 files changed, 66 insertions(+), 89 deletions(-) diff --git a/examples/molecule.H2 b/examples/molecule.H2 index 39795fb..7ed9e4f 100644 --- a/examples/molecule.H2 +++ b/examples/molecule.H2 @@ -1,5 +1,5 @@ # nAt nEla nElb nCore nRyd 2 1 1 0 0 # Znuc x y z - H 0. 0. -0.7 - H 0. 0. +0.7 + H 0. 0. 0. + H 0. 0. 1.4 diff --git a/examples/molecule.N2 b/examples/molecule.N2 index 7730e05..ed08305 100644 --- a/examples/molecule.N2 +++ b/examples/molecule.N2 @@ -1,5 +1,5 @@ -# nAt nEl nCore nRyd - 2 14 0 0 +# nAt nEla nElb nCore nRyd + 2 7 7 0 0 # Znuc x y z - 7. 0. 0. 0. - 7. 0. 0. 2.704 + N 0. 0. 0. + N 0. 0. 2.7 diff --git a/input/basis b/input/basis index 35be48a..b246175 100644 --- a/input/basis +++ b/input/basis @@ -1,39 +1,26 @@ -1 10 -S 9 1.00 - 6863.0000000 0.0002360 - 1030.0000000 0.0018260 - 234.7000000 0.0094520 - 66.5600000 0.0379570 - 21.6900000 0.1199650 - 7.7340000 0.2821620 - 2.9160000 0.4274040 - 1.1300000 0.2662780 - 0.1101000 -0.0072750 -S 9 1.00 - 6863.0000000 -0.0000430 - 1030.0000000 -0.0003330 - 234.7000000 -0.0017360 - 66.5600000 -0.0070120 - 21.6900000 -0.0231260 - 7.7340000 -0.0581380 - 2.9160000 -0.1145560 - 1.1300000 -0.1359080 - 0.1101000 0.5774410 -S 1 1.00 - 0.2577000 1.0000000 -S 1 1.00 - 0.0440900 1.0000000 -P 3 1.00 - 7.4360000 0.0107360 - 1.5770000 0.0628540 - 0.4352000 0.2481800 -P 1 1.00 - 0.1438000 1.0000000 -P 1 1.00 - 0.0499400 1.0000000 -D 1 1.00 - 0.3480000 1.0000000 -D 1 1.00 - 0.1803000 1.0000000 -F 1 1.00 - 0.3250000 1.0000000 +1 3 +S 3 1.00 + 0.9910616896D+02 0.1543289673D+00 + 0.1805231239D+02 0.5353281423D+00 + 0.4885660238D+01 0.4446345422D+00 +S 3 1.00 + 0.3780455879D+01 -0.9996722919D-01 + 0.8784966449D+00 0.3995128261D+00 + 0.2857143744D+00 0.7001154689D+00 +P 3 1.00 + 0.3780455879D+01 0.1559162750D+00 + 0.8784966449D+00 0.6076837186D+00 + 0.2857143744D+00 0.3919573931D+00 +2 3 +S 3 1.00 + 0.9910616896D+02 0.1543289673D+00 + 0.1805231239D+02 0.5353281423D+00 + 0.4885660238D+01 0.4446345422D+00 +S 3 1.00 + 0.3780455879D+01 -0.9996722919D-01 + 0.8784966449D+00 0.3995128261D+00 + 0.2857143744D+00 0.7001154689D+00 +P 3 1.00 + 0.3780455879D+01 0.1559162750D+00 + 0.8784966449D+00 0.6076837186D+00 + 0.2857143744D+00 0.3919573931D+00 diff --git a/input/molecule b/input/molecule index 6a6f6d1..ed08305 100644 --- a/input/molecule +++ b/input/molecule @@ -1,4 +1,5 @@ # nAt nEla nElb nCore nRyd - 1 2 2 0 0 + 2 7 7 0 0 # Znuc x y z - Be 0.0 0.0 0.0 + N 0. 0. 0. + N 0. 0. 2.7 diff --git a/input/options b/input/options index d3d1e53..3a5193a 100644 --- a/input/options +++ b/input/options @@ -1,5 +1,5 @@ # RHF: maxSCF thresh DIIS n_diis guess_type ortho_type - 64 0.0000001 T 5 1 1 + 64 0.0000001 T 2 2 1 # MP: # CC: maxSCF thresh DIIS n_diis @@ -9,6 +9,6 @@ # GF: maxSCF thresh DIIS n_diis renormalization 64 0.00001 T 10 3 # GW: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA G0W GW0 linearize - 64 0.00001 T 20 F F F F F F F + 64 0.00001 T 5 F F T F F F F # MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift 1000000 100000 10 0.3 10000 1234 T diff --git a/input/weight b/input/weight index 35be48a..b246175 100644 --- a/input/weight +++ b/input/weight @@ -1,39 +1,26 @@ -1 10 -S 9 1.00 - 6863.0000000 0.0002360 - 1030.0000000 0.0018260 - 234.7000000 0.0094520 - 66.5600000 0.0379570 - 21.6900000 0.1199650 - 7.7340000 0.2821620 - 2.9160000 0.4274040 - 1.1300000 0.2662780 - 0.1101000 -0.0072750 -S 9 1.00 - 6863.0000000 -0.0000430 - 1030.0000000 -0.0003330 - 234.7000000 -0.0017360 - 66.5600000 -0.0070120 - 21.6900000 -0.0231260 - 7.7340000 -0.0581380 - 2.9160000 -0.1145560 - 1.1300000 -0.1359080 - 0.1101000 0.5774410 -S 1 1.00 - 0.2577000 1.0000000 -S 1 1.00 - 0.0440900 1.0000000 -P 3 1.00 - 7.4360000 0.0107360 - 1.5770000 0.0628540 - 0.4352000 0.2481800 -P 1 1.00 - 0.1438000 1.0000000 -P 1 1.00 - 0.0499400 1.0000000 -D 1 1.00 - 0.3480000 1.0000000 -D 1 1.00 - 0.1803000 1.0000000 -F 1 1.00 - 0.3250000 1.0000000 +1 3 +S 3 1.00 + 0.9910616896D+02 0.1543289673D+00 + 0.1805231239D+02 0.5353281423D+00 + 0.4885660238D+01 0.4446345422D+00 +S 3 1.00 + 0.3780455879D+01 -0.9996722919D-01 + 0.8784966449D+00 0.3995128261D+00 + 0.2857143744D+00 0.7001154689D+00 +P 3 1.00 + 0.3780455879D+01 0.1559162750D+00 + 0.8784966449D+00 0.6076837186D+00 + 0.2857143744D+00 0.3919573931D+00 +2 3 +S 3 1.00 + 0.9910616896D+02 0.1543289673D+00 + 0.1805231239D+02 0.5353281423D+00 + 0.4885660238D+01 0.4446345422D+00 +S 3 1.00 + 0.3780455879D+01 -0.9996722919D-01 + 0.8784966449D+00 0.3995128261D+00 + 0.2857143744D+00 0.7001154689D+00 +P 3 1.00 + 0.3780455879D+01 0.1559162750D+00 + 0.8784966449D+00 0.6076837186D+00 + 0.2857143744D+00 0.3919573931D+00 diff --git a/src/QuAcK/QuAcK.f90 b/src/QuAcK/QuAcK.f90 index e198060..4d34525 100644 --- a/src/QuAcK/QuAcK.f90 +++ b/src/QuAcK/QuAcK.f90 @@ -590,7 +590,7 @@ program QuAcK ! Basis set correction !------------------------------------------------------------------------ - doBas = .true. + doBas = .false. if(doBas) then diff --git a/src/QuAcK/RHF.f90 b/src/QuAcK/RHF.f90 index 8ccbab4..93b71e0 100644 --- a/src/QuAcK/RHF.f90 +++ b/src/QuAcK/RHF.f90 @@ -61,6 +61,8 @@ subroutine RHF(maxSCF,thresh,max_diis,guess_type,nBas,nO,S,T,V,Hc,ERI,X,ENuc,ERH ! Guess coefficients and eigenvalues + call mo_guess(nBas,Fp) + if(guess_type == 1) then Fp = matmul(transpose(X),matmul(Hc,X))