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lr from Toto

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This commit is contained in:
Pierre-Francois Loos 2020-04-14 15:59:34 +02:00
parent 5441aa845a
commit cfc910fb26
7 changed files with 21 additions and 64 deletions
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3
GoQCaml
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@ -1,4 +1,5 @@
#! /bin/bash #! /bin/bash
cd int cd int
../utils/QCaml/run_integrals -b ../input/basis.qcaml -x ../input/molecule.xyz ../utils/QCaml/run_integrals -b ../input/basis.qcaml -x ../input/molecule.xyz
###../utils/QCaml/run_integrals -b ../input/basis.qcaml -x ../input/molecule.xyz -m 0.5

33
input/basis
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@ -1,30 +1,9 @@
1 6 1 3
S 3 S 3
1 33.8700000 0.0060680 1 38.3600000 0.0238090
2 5.0950000 0.0453080 2 5.7700000 0.1548910
3 1.1590000 0.2028220 3 1.2400000 0.4699870
S 1 S 1
1 0.3258000 1.0000000 1 0.2976000 1.0000000
S 1
1 0.1027000 1.0000000
P 1 P 1
1 1.4070000 1.0000000 1 1.2750000 1.0000000
P 1
1 0.3880000 1.0000000
D 1
1 1.0570000 1.0000000
2 6
S 3
1 33.8700000 0.0060680
2 5.0950000 0.0453080
3 1.1590000 0.2028220
S 1
1 0.3258000 1.0000000
S 1
1 0.1027000 1.0000000
P 1
1 1.4070000 1.0000000
P 1
1 0.3880000 1.0000000
D 1
1 1.0570000 1.0000000

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

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

33
input/weight
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@ -1,30 +1,9 @@
1 6 1 3
S 3 S 3
1 33.8700000 0.0060680 1 38.3600000 0.0238090
2 5.0950000 0.0453080 2 5.7700000 0.1548910
3 1.1590000 0.2028220 3 1.2400000 0.4699870
S 1 S 1
1 0.3258000 1.0000000 1 0.2976000 1.0000000
S 1
1 0.1027000 1.0000000
P 1 P 1
1 1.4070000 1.0000000 1 1.2750000 1.0000000
P 1
1 0.3880000 1.0000000
D 1
1 1.0570000 1.0000000
2 6
S 3
1 33.8700000 0.0060680
2 5.0950000 0.0453080
3 1.1590000 0.2028220
S 1
1 0.3258000 1.0000000
S 1
1 0.1027000 1.0000000
P 1
1 1.4070000 1.0000000
P 1
1 0.3880000 1.0000000
D 1
1 1.0570000 1.0000000

4
src/QuAcK/Bethe_Salpeter.f90
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@ -45,7 +45,7 @@ subroutine Bethe_Salpeter(TDA,singlet_manifold,triplet_manifold,eta, &
call linear_response(ispin,.true.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI, & call linear_response(ispin,.true.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI, &
rho(:,:,:,ispin),EcBSE(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin)) rho(:,:,:,ispin),EcBSE(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
call print_excitation('BSE ',ispin,nS,Omega(:,ispin)) call print_excitation('BSE ',ispin,nS,Omega(:,ispin))
end if end if
@ -62,7 +62,7 @@ subroutine Bethe_Salpeter(TDA,singlet_manifold,triplet_manifold,eta, &
call linear_response(ispin,.true.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI, & call linear_response(ispin,.true.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI, &
rho(:,:,:,ispin),EcBSE(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin)) rho(:,:,:,ispin),EcBSE(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
call print_excitation('BSE ',ispin,nS,Omega(:,ispin)) call print_excitation('BSE ',ispin,nS,Omega(:,ispin))
end if end if

2
src/QuAcK/QuAcK.f90
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@ -714,7 +714,6 @@ program QuAcK
end if end if
!------------------------------------------------------------------------ !------------------------------------------------------------------------
! Information for Monte Carlo calculations ! Information for Monte Carlo calculations
!------------------------------------------------------------------------ !------------------------------------------------------------------------
@ -804,6 +803,7 @@ program QuAcK
write(*,*) write(*,*)
end if end if
!------------------------------------------------------------------------ !------------------------------------------------------------------------
! End of QuAcK ! End of QuAcK
!------------------------------------------------------------------------ !------------------------------------------------------------------------