PTEROSOR/QuAcK
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huckel guess

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This commit is contained in:
Pierre-Francois Loos 2019-09-20 22:28:01 +02:00
parent 42e74dcca8
commit b7475c58cf
8 changed files with 66 additions and 89 deletions
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4
examples/molecule.H2
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@ -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

8
examples/molecule.N2
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@ -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

65
input/basis
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@ -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

5
input/molecule
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@ -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

4
input/options
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@ -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

65
input/weight
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@ -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

2
src/QuAcK/QuAcK.f90
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@ -590,7 +590,7 @@ program QuAcK
! Basis set correction
!------------------------------------------------------------------------
doBas = .true.
doBas = .false.
if(doBas) then

2
src/QuAcK/RHF.f90
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@ -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))