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hartree ind energy

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This commit is contained in:
Pierre-Francois Loos 2020-04-01 23:15:57 +02:00
parent 2eddd491bf
commit f39341ab82
6 changed files with 56 additions and 70 deletions
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54
input/basis
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@ -1,35 +1,27 @@
1 9
S 8
1 2940.0000000 0.0006800
2 441.2000000 0.0052360
3 100.5000000 0.0266060
4 28.4300000 0.0999930
5 9.1690000 0.2697020
6 3.1960000 0.4514690
7 1.1590000 0.2950740
8 0.1811000 0.0125870
S 8
1 2940.0000000 -0.0001230
2 441.2000000 -0.0009660
3 100.5000000 -0.0048310
4 28.4300000 -0.0193140
5 9.1690000 -0.0532800
6 3.1960000 -0.1207230
7 1.1590000 -0.1334350
8 0.1811000 0.5307670
1 5
S 3
1 13.0100000 0.0196850
2 1.9620000 0.1379770
3 0.4446000 0.4781480
S 1
1 0.0589000 1.0000000
1 0.1220000 1.0000000
S 1
1 0.0187700 1.0000000
P 3
1 3.6190000 0.0291110
2 0.7110000 0.1693650
3 0.1951000 0.5134580
1 0.0297400 1.0000000
P 1
1 0.0601800 1.0000000
1 0.7270000 1.0000000
P 1
1 0.0085000 1.0000000
D 1
1 0.2380000 1.0000000
D 1
1 0.0740000 1.0000000
1 0.1410000 1.0000000
2 5
S 3
1 13.0100000 0.0196850
2 1.9620000 0.1379770
3 0.4446000 0.4781480
S 1
1 0.1220000 1.0000000
S 1
1 0.0297400 1.0000000
P 1
1 0.7270000 1.0000000
P 1
1 0.1410000 1.0000000

6
input/dft
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@ -6,19 +6,19 @@
# GGA = 2: RB88
# Hybrid = 4
# Hartree-Fock = 666
1 RMFL20
666 HF
# correlation rung:
# Hartree = 0
# LDA = 1: RVWN5,RMFL20
# GGA = 2:
# Hybrid = 4:
# Hartree-Fock = 666
1 RMFL20
0 H
# quadrature grid SG-n
1
# Number of states in ensemble (nEns)
2
# Ensemble weights: wEns(1),...,wEns(nEns-1)
0.5
0.25
# GOK-DFT: maxSCF thresh DIIS n_diis guess_type ortho_type
32 0.00001 T 5 1 1

5
input/molecule
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@ -1,4 +1,5 @@
# nAt nEla nElb nCore nRyd
1 2 2 0 0
2 1 1 0 0
# Znuc x y z
Be 0.0 0.0 0.0
H 0.0 0.0 0.0
H 0.0 0.0 1.4

5
input/molecule.xyz
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@ -1,3 +1,4 @@
1
2
Be 0.0000000000 0.0000000000 0.0000000000
H 0.0000000000 0.0000000000 0.0000000000
H 0.0000000000 0.0000000000 0.7408481486

54
input/weight
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@ -1,35 +1,27 @@
1 9
S 8
1 2940.0000000 0.0006800
2 441.2000000 0.0052360
3 100.5000000 0.0266060
4 28.4300000 0.0999930
5 9.1690000 0.2697020
6 3.1960000 0.4514690
7 1.1590000 0.2950740
8 0.1811000 0.0125870
S 8
1 2940.0000000 -0.0001230
2 441.2000000 -0.0009660
3 100.5000000 -0.0048310
4 28.4300000 -0.0193140
5 9.1690000 -0.0532800
6 3.1960000 -0.1207230
7 1.1590000 -0.1334350
8 0.1811000 0.5307670
1 5
S 3
1 13.0100000 0.0196850
2 1.9620000 0.1379770
3 0.4446000 0.4781480
S 1
1 0.0589000 1.0000000
1 0.1220000 1.0000000
S 1
1 0.0187700 1.0000000
P 3
1 3.6190000 0.0291110
2 0.7110000 0.1693650
3 0.1951000 0.5134580
1 0.0297400 1.0000000
P 1
1 0.0601800 1.0000000
1 0.7270000 1.0000000
P 1
1 0.0085000 1.0000000
D 1
1 0.2380000 1.0000000
D 1
1 0.0740000 1.0000000
1 0.1410000 1.0000000
2 5
S 3
1 13.0100000 0.0196850
2 1.9620000 0.1379770
3 0.4446000 0.4781480
S 1
1 0.1220000 1.0000000
S 1
1 0.0297400 1.0000000
P 1
1 0.7270000 1.0000000
P 1
1 0.1410000 1.0000000

2
src/eDFT/fock_exchange_individual_energy.f90
View File

@ -37,6 +37,6 @@ subroutine fock_exchange_individual_energy(nBas,Pw,P,ERI,Ex)
enddo
enddo
Ex = -0.25d0*trace_matrix(nBas,matmul(P,Fx))
Ex = -0.25d0*trace_matrix(nBas,matmul(P(:,:),Fx(:,:)))
end subroutine fock_exchange_individual_energy