PTEROSOR/QuAcK
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remove comments in ACFDT

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This commit is contained in:
Pierre-Francois Loos 2020-06-14 20:51:02 +02:00
parent f227247f42
commit ddd1e79643
5 changed files with 67 additions and 86 deletions
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127
input/basis
View File

@ -1,71 +1,64 @@
1 9
S 8
1 9046.0000000 0.0007000
2 1357.0000000 0.0053890
3 309.3000000 0.0274060
4 87.7300000 0.1032070
5 28.5600000 0.2787230
6 10.2100000 0.4485400
7 3.8380000 0.2782380
8 0.7466000 0.0154400
S 8
1 9046.0000000 -0.0001530
2 1357.0000000 -0.0012080
3 309.3000000 -0.0059920
4 87.7300000 -0.0245440
5 28.5600000 -0.0674590
6 10.2100000 -0.1580780
7 3.8380000 -0.1218310
8 0.7466000 0.5490030
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
S 1
1 0.2248000 1.0000000
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 0.0612400 1.0000000
P 3
1 13.5500000 0.0399190
2 2.9170000 0.2171690
3 0.7973000 0.5103190
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 0.2185000 1.0000000
P 1
1 0.0561100 1.0000000
1 2.185000E-01 1.000000E+00
D 1
1 0.8170000 1.0000000
D 1
1 0.2300000 1.0000000
2 9
S 8
1 9046.0000000 0.0007000
2 1357.0000000 0.0053890
3 309.3000000 0.0274060
4 87.7300000 0.1032070
5 28.5600000 0.2787230
6 10.2100000 0.4485400
7 3.8380000 0.2782380
8 0.7466000 0.0154400
S 8
1 9046.0000000 -0.0001530
2 1357.0000000 -0.0012080
3 309.3000000 -0.0059920
4 87.7300000 -0.0245440
5 28.5600000 -0.0674590
6 10.2100000 -0.1580780
7 3.8380000 -0.1218310
8 0.7466000 0.5490030
S 1
1 0.2248000 1.0000000
S 1
1 0.0612400 1.0000000
P 3
1 13.5500000 0.0399190
2 2.9170000 0.2171690
3 0.7973000 0.5103190
P 1
1 0.2185000 1.0000000
P 1
1 0.0561100 1.0000000
D 1
1 0.8170000 1.0000000
D 1
1 0.2300000 1.0000000
1 8.170000E-01 1.0000000

2
input/options
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@ -11,6 +11,6 @@
# GW/GT: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA_W TDA dTDA G0W GW0 lin eta
256 0.00001 T 5 F F T F F F F F T 0.00367493
# ACFDT: AC Kx XBS
F F T
T F T
# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
1000000 100000 10 0.3 10000 1234 T

4
src/QuAcK/ACFDT.f90
View File

@ -90,7 +90,7 @@ subroutine ACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,singlet_manifold,tripl
rho(:,:,:,ispin),EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
call ACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS, &
ERI,XpY(:,:,ispin),XmY(:,:,ispin),Ec(iAC,ispin))
ERI(:,:,:,:),XpY(:,:,ispin),XmY(:,:,ispin),Ec(iAC,ispin))
write(*,'(2X,F15.6,1X,F30.15,1X,F30.15)') lambda,EcAC(ispin),Ec(iAC,ispin)
@ -137,7 +137,7 @@ subroutine ACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,singlet_manifold,tripl
rho(:,:,:,ispin),EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
call ACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS, &
ERI,XpY(:,:,ispin),XmY(:,:,ispin),Ec(iAC,ispin))
ERI(:,:,:,:),XpY(:,:,ispin),XmY(:,:,ispin),Ec(iAC,ispin))
write(*,'(2X,F15.6,1X,F30.15,1X,F30.15)') lambda,EcAC(ispin),Ec(iAC,ispin)

16
src/QuAcK/ACFDT_correlation_energy.f90
View File

@ -69,24 +69,12 @@ subroutine ACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,ER
! Compute Tr(K x P_lambda)
! X(:,:) = 0.5d0*(XpY(:,:) + XmY(:,:))
! Y(:,:) = 0.5d0*(XpY(:,:) - XmY(:,:))
! print*,'X'
! call matout(nS,nS,X)
! print*,'Y'
! call matout(nS,nS,Y)
! print*,'Ap'
! call matout(nS,nS,Ap)
! print*,'Bp'
! call matout(nS,nS,Bp)
X(:,:) = 0.5d0*(XpY(:,:) + XmY(:,:))
Y(:,:) = 0.5d0*(XpY(:,:) - XmY(:,:))
EcAC = trace_matrix(nS,matmul(X,matmul(Bp,transpose(Y))) + matmul(Y,matmul(Bp,transpose(X)))) &
+ trace_matrix(nS,matmul(X,matmul(Ap,transpose(X))) + matmul(Y,matmul(Ap,transpose(Y)))) &
- trace_matrix(nS,Ap)
! call matout(nS,nS,matmul(transpose(X),X) - matmul(transpose(Y),Y))
end subroutine ACFDT_correlation_energy

4
src/QuAcK/Bethe_Salpeter_dynamic_perturbation_iterative.f90
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@ -34,7 +34,7 @@ subroutine Bethe_Salpeter_dynamic_perturbation_iterative(TDA,dTDA,eta,nBas,nC,nO
integer :: nSCF
integer :: maxSCF = 10
double precision :: Conv
double precision :: thresh = 1d-5
double precision :: thresh = 1d-3
double precision,allocatable :: OmDyn(:)
@ -122,7 +122,7 @@ subroutine Bethe_Salpeter_dynamic_perturbation_iterative(TDA,dTDA,eta,nBas,nC,nO
end do
Conv = maxval(abs(OmBSE(:) + OmDyn(:) - OmOld(:)))
Conv = maxval(abs(OmBSE(:) + OmDyn(:) - OmOld(:)))*HaToeV
OmOld(:) = OmBSE(:) + OmDyn(:)
write(*,*) '---------------------------------------------------------------------------------------------------'