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ppRPA done

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This commit is contained in:
Pierre-Francois Loos 2019-10-15 23:20:43 +02:00
parent 0c6f1ee7d5
commit 3c848e9244
5 changed files with 33 additions and 75 deletions
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43
input/basis
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@ -1,37 +1,16 @@
1 10 1 6
S 8 1.00 S 4 1.00
24350.0000000 0.0005020 234.0000000 0.0025870
3650.0000000 0.0038810 35.1600000 0.0195330
829.6000000 0.0199970 7.9890000 0.0909980
234.0000000 0.0784180 2.2120000 0.2720500
75.6100000 0.2296760
26.7300000 0.4327220
9.9270000 0.3506420
1.1020000 -0.0076450
S 8 1.00
24350.0000000 -0.0001180
3650.0000000 -0.0009150
829.6000000 -0.0047370
234.0000000 -0.0192330
75.6100000 -0.0603690
26.7300000 -0.1425080
9.9270000 -0.1777100
1.1020000 0.6058360
S 1 1.00 S 1 1.00
2.8360000 1.0000000 0.6669000 1.0000000
S 1 1.00 S 1 1.00
0.3782000 1.0000000 0.2089000 1.0000000
P 3 1.00
54.7000000 0.0171510
12.4300000 0.1076560
3.6790000 0.3216810
P 1 1.00 P 1 1.00
1.1430000 1.0000000 3.0440000 1.0000000
P 1 1.00 P 1 1.00
0.3300000 1.0000000 0.7580000 1.0000000
D 1 1.00 D 1 1.00
4.0140000 1.0000000 1.9650000 1.0000000
D 1 1.00
1.0960000 1.0000000
F 1 1.00
2.5440000 1.0000000

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

43
input/weight
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@ -1,37 +1,16 @@
1 10 1 6
S 8 1.00 S 4 1.00
24350.0000000 0.0005020 234.0000000 0.0025870
3650.0000000 0.0038810 35.1600000 0.0195330
829.6000000 0.0199970 7.9890000 0.0909980
234.0000000 0.0784180 2.2120000 0.2720500
75.6100000 0.2296760
26.7300000 0.4327220
9.9270000 0.3506420
1.1020000 -0.0076450
S 8 1.00
24350.0000000 -0.0001180
3650.0000000 -0.0009150
829.6000000 -0.0047370
234.0000000 -0.0192330
75.6100000 -0.0603690
26.7300000 -0.1425080
9.9270000 -0.1777100
1.1020000 0.6058360
S 1 1.00 S 1 1.00
2.8360000 1.0000000 0.6669000 1.0000000
S 1 1.00 S 1 1.00
0.3782000 1.0000000 0.2089000 1.0000000
P 3 1.00
54.7000000 0.0171510
12.4300000 0.1076560
3.6790000 0.3216810
P 1 1.00 P 1 1.00
1.1430000 1.0000000 3.0440000 1.0000000
P 1 1.00 P 1 1.00
0.3300000 1.0000000 0.7580000 1.0000000
D 1 1.00 D 1 1.00
4.0140000 1.0000000 1.9650000 1.0000000
D 1 1.00
1.0960000 1.0000000
F 1 1.00
2.5440000 1.0000000

6
src/QuAcK/linear_response_pp.f90
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@ -92,10 +92,10 @@ subroutine linear_response_pp(ispin,BSE,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,Omega1,X1
! Compute the RPA correlation energy ! Compute the RPA correlation energy
Ec_ppRPA = 0.5d0*( sum(Omega1(:)) - sum(Omega2(:)) - trace_matrix(nVV,C(:,:)) - trace_matrix(nOO,D(:,:)) ) ! Ec_ppRPA = 0.5d0*( sum(Omega1(:)) - sum(Omega2(:)) - trace_matrix(nVV,C(:,:)) - trace_matrix(nOO,D(:,:)) )
Ec_ppRPA = +sum(Omega1(:)) - trace_matrix(nVV,C(:,:))
! Ec_ppRPA = -sum(Omega2(:)) - trace_matrix(nOO,D(:,:))
print*,'Ec(pp-RPA) = ',Ec_ppRPA print*,'Ec(pp-RPA) = ',Ec_ppRPA
print*,'Ec(pp-RPA) = ',+sum(Omega1(:)) - trace_matrix(nVV,C(:,:))
print*,'Ec(pp-RPA) = ',-sum(Omega2(:)) - trace_matrix(nOO,D(:,:))
end subroutine linear_response_pp end subroutine linear_response_pp

12
src/QuAcK/sort_ppRPA.f90
View File

@ -60,13 +60,13 @@ subroutine sort_ppRPA(nOO,nVV,Omega,Z,Omega1,X1,Y1,Omega2,X2,Y2)
if(minval(Omega1(:)) < 0d0 .or. ab /= nVV) call print_warning('You may have instabilities in pp-RPA!!') if(minval(Omega1(:)) < 0d0 .or. ab /= nVV) call print_warning('You may have instabilities in pp-RPA!!')
if(maxval(Omega2(:)) > 0d0 .or. ij /= nOO) call print_warning('You may have instabilities in pp-RPA!!') if(maxval(Omega2(:)) > 0d0 .or. ij /= nOO) call print_warning('You may have instabilities in pp-RPA!!')
write(*,*) 'pp-RPA positive excitation energies' ! write(*,*) 'pp-RPA positive excitation energies'
call matout(nVV,1,Omega1(:)) ! call matout(nVV,1,Omega1(:))
write(*,*) ! write(*,*)
write(*,*) 'pp-RPA negative excitation energies' ! write(*,*) 'pp-RPA negative excitation energies'
call matout(nOO,1,Omega2(:)) ! call matout(nOO,1,Omega2(:))
write(*,*) ! write(*,*)
! Check eigenvector signatures ! Check eigenvector signatures