mirror of
https://github.com/pfloos/quack
synced 2024-12-22 20:35:36 +01:00
ppRPA done
This commit is contained in:
parent
0c6f1ee7d5
commit
3c848e9244
43
input/basis
43
input/basis
@ -1,37 +1,16 @@
|
||||
1 10
|
||||
S 8 1.00
|
||||
24350.0000000 0.0005020
|
||||
3650.0000000 0.0038810
|
||||
829.6000000 0.0199970
|
||||
234.0000000 0.0784180
|
||||
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
|
||||
1 6
|
||||
S 4 1.00
|
||||
234.0000000 0.0025870
|
||||
35.1600000 0.0195330
|
||||
7.9890000 0.0909980
|
||||
2.2120000 0.2720500
|
||||
S 1 1.00
|
||||
2.8360000 1.0000000
|
||||
0.6669000 1.0000000
|
||||
S 1 1.00
|
||||
0.3782000 1.0000000
|
||||
P 3 1.00
|
||||
54.7000000 0.0171510
|
||||
12.4300000 0.1076560
|
||||
3.6790000 0.3216810
|
||||
0.2089000 1.0000000
|
||||
P 1 1.00
|
||||
1.1430000 1.0000000
|
||||
3.0440000 1.0000000
|
||||
P 1 1.00
|
||||
0.3300000 1.0000000
|
||||
0.7580000 1.0000000
|
||||
D 1 1.00
|
||||
4.0140000 1.0000000
|
||||
D 1 1.00
|
||||
1.0960000 1.0000000
|
||||
F 1 1.00
|
||||
2.5440000 1.0000000
|
||||
1.9650000 1.0000000
|
||||
|
@ -1,4 +1,4 @@
|
||||
# nAt nEla nElb nCore nRyd
|
||||
1 5 5 0 0
|
||||
1 1 1 0 0
|
||||
# Znuc x y z
|
||||
Ne 0.0 0.0 0.0
|
||||
He 0.0 0.0 0.0
|
||||
|
43
input/weight
43
input/weight
@ -1,37 +1,16 @@
|
||||
1 10
|
||||
S 8 1.00
|
||||
24350.0000000 0.0005020
|
||||
3650.0000000 0.0038810
|
||||
829.6000000 0.0199970
|
||||
234.0000000 0.0784180
|
||||
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
|
||||
1 6
|
||||
S 4 1.00
|
||||
234.0000000 0.0025870
|
||||
35.1600000 0.0195330
|
||||
7.9890000 0.0909980
|
||||
2.2120000 0.2720500
|
||||
S 1 1.00
|
||||
2.8360000 1.0000000
|
||||
0.6669000 1.0000000
|
||||
S 1 1.00
|
||||
0.3782000 1.0000000
|
||||
P 3 1.00
|
||||
54.7000000 0.0171510
|
||||
12.4300000 0.1076560
|
||||
3.6790000 0.3216810
|
||||
0.2089000 1.0000000
|
||||
P 1 1.00
|
||||
1.1430000 1.0000000
|
||||
3.0440000 1.0000000
|
||||
P 1 1.00
|
||||
0.3300000 1.0000000
|
||||
0.7580000 1.0000000
|
||||
D 1 1.00
|
||||
4.0140000 1.0000000
|
||||
D 1 1.00
|
||||
1.0960000 1.0000000
|
||||
F 1 1.00
|
||||
2.5440000 1.0000000
|
||||
1.9650000 1.0000000
|
||||
|
@ -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
|
||||
|
||||
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) = ',+sum(Omega1(:)) - trace_matrix(nVV,C(:,:))
|
||||
print*,'Ec(pp-RPA) = ',-sum(Omega2(:)) - trace_matrix(nOO,D(:,:))
|
||||
|
||||
end subroutine linear_response_pp
|
||||
|
@ -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(maxval(Omega2(:)) > 0d0 .or. ij /= nOO) call print_warning('You may have instabilities in pp-RPA!!')
|
||||
|
||||
write(*,*) 'pp-RPA positive excitation energies'
|
||||
call matout(nVV,1,Omega1(:))
|
||||
write(*,*)
|
||||
! write(*,*) 'pp-RPA positive excitation energies'
|
||||
! call matout(nVV,1,Omega1(:))
|
||||
! write(*,*)
|
||||
|
||||
write(*,*) 'pp-RPA negative excitation energies'
|
||||
call matout(nOO,1,Omega2(:))
|
||||
write(*,*)
|
||||
! write(*,*) 'pp-RPA negative excitation energies'
|
||||
! call matout(nOO,1,Omega2(:))
|
||||
! write(*,*)
|
||||
|
||||
! Check eigenvector signatures
|
||||
|
||||
|
Loading…
Reference in New Issue
Block a user