PTEROSOR/QuAcK
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This commit is contained in:
Pierre-Francois Loos 2020-06-16 14:02:14 +02:00
parent 9a2244bd9b
commit 4569e15744
8 changed files with 24 additions and 79 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
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@ -5,7 +5,7 @@
# CC: maxSCF thresh DIIS n_diis
64 0.0000001 T 5
# spin: singlet triplet TDA
T T F
T T T
# 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
@ -13,6 +13,6 @@
# 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

3
src/QuAcK/BSE2.f90
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@ -1,4 +1,4 @@
subroutine BSE2(TDA,dBSE,dTDA,singlet_manifold,triplet_manifold, &
subroutine BSE2(TDA,dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold, &
eta,nBas,nC,nO,nV,nR,nS,ERI,eHF,eGF,EcBSE)
! Compute the Bethe-Salpeter excitation energies
@ -11,6 +11,7 @@ subroutine BSE2(TDA,dBSE,dTDA,singlet_manifold,triplet_manifold, &
logical,intent(in) :: TDA
logical,intent(in) :: dBSE
logical,intent(in) :: dTDA
logical,intent(in) :: evDyn
logical,intent(in) :: singlet_manifold
logical,intent(in) :: triplet_manifold

6
src/QuAcK/G0F2.f90
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@ -1,4 +1,5 @@
subroutine G0F2(BSE,TDA,dBSE,dTDA,singlet_manifold,triplet_manifold,linearize,eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
subroutine G0F2(BSE,TDA,dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold, &
linearize,eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
! Perform a one-shot second-order Green function calculation
@ -11,6 +12,7 @@ subroutine G0F2(BSE,TDA,dBSE,dTDA,singlet_manifold,triplet_manifold,linearize,et
logical,intent(in) :: TDA
logical,intent(in) :: dBSE
logical,intent(in) :: dTDA
logical,intent(in) :: evDyn
logical,intent(in) :: singlet_manifold
logical,intent(in) :: triplet_manifold
logical,intent(in) :: linearize
@ -113,7 +115,7 @@ subroutine G0F2(BSE,TDA,dBSE,dTDA,singlet_manifold,triplet_manifold,linearize,et
if(BSE) then
call BSE2(TDA,dBSE,dTDA,singlet_manifold,triplet_manifold,eta,nBas,nC,nO,nV,nR,nS,ERI,eHF,eGF2,EcBSE)
call BSE2(TDA,dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold,eta,nBas,nC,nO,nV,nR,nS,ERI,eHF,eGF2,EcBSE)
end if

4
src/QuAcK/QuAcK.f90
View File

@ -606,7 +606,7 @@ program QuAcK
if(doG0F2) then
call cpu_time(start_GF2)
call G0F2(BSE,TDA,dBSE,dTDA,singlet_manifold,triplet_manifold,linGF, &
call G0F2(BSE,TDA,dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold,linGF, &
eta_GF,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF)
call cpu_time(end_GF2)
@ -623,7 +623,7 @@ program QuAcK
if(doevGF2) then
call cpu_time(start_GF2)
call evGF2(BSE,TDA,dBSE,dTDA,maxSCF_GF,thresh_GF,n_diis_GF, &
call evGF2(BSE,TDA,dBSE,dTDA,evDyn,maxSCF_GF,thresh_GF,n_diis_GF, &
singlet_manifold,triplet_manifold,linGF, &
eta_GF,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF)
call cpu_time(end_GF2)

7
src/QuAcK/evGF2.f90
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@ -1,5 +1,5 @@
subroutine evGF2(BSE,TDA,dBSE,dTDA,maxSCF,thresh,max_diis,singlet_manifold,triplet_manifold,linearize, &
eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
subroutine evGF2(BSE,TDA,dBSE,dTDA,evDyn,maxSCF,thresh,max_diis,singlet_manifold,triplet_manifold, &
linearize,eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
! Perform eigenvalue self-consistent second-order Green function calculation
@ -12,6 +12,7 @@ subroutine evGF2(BSE,TDA,dBSE,dTDA,maxSCF,thresh,max_diis,singlet_manifold,tripl
logical,intent(in) :: TDA
logical,intent(in) :: dBSE
logical,intent(in) :: dTDA
logical,intent(in) :: evDyn
integer,intent(in) :: maxSCF
double precision,intent(in) :: thresh
integer,intent(in) :: max_diis
@ -167,7 +168,7 @@ subroutine evGF2(BSE,TDA,dBSE,dTDA,maxSCF,thresh,max_diis,singlet_manifold,tripl
if(BSE) then
call BSE2(TDA,dBSE,dTDA,singlet_manifold,triplet_manifold,eta,nBas,nC,nO,nV,nR,nS,ERI,eHF,eGF2,EcBSE)
call BSE2(TDA,dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold,eta,nBas,nC,nO,nV,nR,nS,ERI,eHF,eGF2,EcBSE)
end if