PTEROSOR/QuAcK
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fix another mismatch in options

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This commit is contained in:
Pierre-Francois Loos 2020-06-18 08:47:51 +02:00
parent aab7acc4c0
commit 936638cc17
6 changed files with 20 additions and 73 deletions
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69
input/basis
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@ -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

5
input/molecule
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@ -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

5
input/molecule.xyz
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@ -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

4
input/options
View File

@ -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

6
src/QuAcK/BSE2_dynamic_perturbation.f90
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@ -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)

4
src/QuAcK/read_options.f90
View File

@ -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