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dipole and f OK

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This commit is contained in:
Pierre-Francois Loos 2020-09-28 23:19:26 +02:00
parent c78f891d3c
commit c6769b0f1c
6 changed files with 57 additions and 36 deletions
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65
input/basis
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@ -1,30 +1,49 @@
1 6 1 9
S 8 S 8
1 1469.0000000 0.0007660 1 6665.0000000 0.0006920
2 220.5000000 0.0058920 2 1000.0000000 0.0053290
3 50.2600000 0.0296710 3 228.0000000 0.0270770
4 14.2400000 0.1091800 4 64.7100000 0.1017180
5 4.5810000 0.2827890 5 21.0600000 0.2747400
6 1.5800000 0.4531230 6 7.4950000 0.4485640
7 0.5640000 0.2747740 7 2.7970000 0.2850740
8 0.0734500 0.0097510 8 0.5215000 0.0152040
S 8 S 8
1 1469.0000000 -0.0001200 1 6665.0000000 -0.0001460
2 220.5000000 -0.0009230 2 1000.0000000 -0.0011540
3 50.2600000 -0.0046890 3 228.0000000 -0.0057250
4 14.2400000 -0.0176820 4 64.7100000 -0.0233120
5 4.5810000 -0.0489020 5 21.0600000 -0.0639550
6 1.5800000 -0.0960090 6 7.4950000 -0.1499810
7 0.5640000 -0.1363800 7 2.7970000 -0.1272620
8 0.0734500 0.5751020 8 0.5215000 0.5445290
S 1 S 1
1 0.0280500 1.0000000 1 0.1596000 1.0000000
S 1
1 0.0469000 1.0000000
P 3 P 3
1 1.5340000 0.0227840 1 9.4390000 0.0381090
2 0.2749000 0.1391070 2 2.0020000 0.2094800
3 0.0736200 0.5003750 3 0.5456000 0.5085570
P 1 P 1
1 0.0240300 1.0000000 1 0.1517000 1.0000000
P 1
1 0.0404100 1.0000000
D 1 D 1
1 0.1239000 1.0000000 1 0.5500000 1.0000000
D 1
1 0.1510000 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

5
input/molecule
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@ -1,4 +1,5 @@
# nAt nEla nElb nCore nRyd # nAt nEla nElb nCore nRyd
1 2 1 0 0 2 4 3 0 0
# Znuc x y z # Znuc x y z
Li 0.0 0.0 0.0 C 0. 0. -0.16245872
H 0. 0. 1.93436816

5
input/molecule.xyz
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@ -1,3 +1,4 @@
1 2
Li 0.0000000000 0.0000000000 0.0000000000 C 0.0000000000 0.0000000000 -0.0859694585
H 0.0000000000 0.0000000000 1.0236236215

2
input/options
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@ -1,5 +1,5 @@
# HF: maxSCF thresh DIIS n_diis guess_type ortho_type # HF: maxSCF thresh DIIS n_diis guess_type ortho_type
64 0.0000001 T 5 1 1 64 0.00001 T 5 1 1
# MP: # MP:
# CC: maxSCF thresh DIIS n_diis # CC: maxSCF thresh DIIS n_diis

8
src/QuAcK/print_transition_vectors.f90
View File

@ -55,6 +55,10 @@ subroutine print_transition_vectors(spin_allowed,nBas,nC,nO,nV,nR,nS,dipole_int,
end do end do
f(:,:) = sqrt(2d0)*f(:,:) f(:,:) = sqrt(2d0)*f(:,:)
do ia=1,nS
os(ia) = 2d0/3d0*Omega(ia)*sum(f(ia,:)**2)
end do
if(debug) then if(debug) then
write(*,*) '------------------------' write(*,*) '------------------------'
@ -63,10 +67,6 @@ subroutine print_transition_vectors(spin_allowed,nBas,nC,nO,nV,nR,nS,dipole_int,
call matout(nS,ncart,f) call matout(nS,ncart,f)
write(*,*) write(*,*)
do ia=1,nS
os(ia) = 2d0/3d0*Omega(ia)*sum(f(ia,:)**2)
end do
write(*,*) '----------------------' write(*,*) '----------------------'
write(*,*) ' Oscillator strengths ' write(*,*) ' Oscillator strengths '
write(*,*) '----------------------' write(*,*) '----------------------'

8
src/QuAcK/print_unrestricted_transition_vectors.f90
View File

@ -70,6 +70,10 @@ subroutine print_unrestricted_transition_vectors(spin_allowed,nBas,nC,nO,nV,nR,n
end do end do
end do end do
do ia=1,nSt
os(ia) = 2d0/3d0*Omega(ia)*sum(f(ia,:)**2)
end do
if(debug) then if(debug) then
write(*,*) '----------------' write(*,*) '----------------'
@ -78,10 +82,6 @@ subroutine print_unrestricted_transition_vectors(spin_allowed,nBas,nC,nO,nV,nR,n
call matout(nSt,ncart,f(:,:)) call matout(nSt,ncart,f(:,:))
write(*,*) write(*,*)
do ia=1,nSt
os(ia) = 2d0/3d0*Omega(ia)*sum(f(ia,:)**2)
end do
write(*,*) '----------------------' write(*,*) '----------------------'
write(*,*) ' Oscillator strengths ' write(*,*) ' Oscillator strengths '
write(*,*) '----------------------' write(*,*) '----------------------'