mirror of
https://github.com/pfloos/quack
synced 2024-08-26 14:11:47 +02:00
ppRPA orlando orthogonalization
This commit is contained in:
parent
c71ccda4df
commit
08d97376f2
@ -1,6 +1,6 @@
|
||||
1 1
|
||||
S 1 1.00
|
||||
1.0000000 1.0000000
|
||||
1 1.0000000 1.0000000
|
||||
2 1
|
||||
S 1 1.00
|
||||
1.0000000 1.0000000
|
||||
1 1.0000000 1.0000000
|
||||
|
@ -2,4 +2,4 @@
|
||||
2 9 9 0 0
|
||||
# Znuc x y z
|
||||
F 0. 0. 0.
|
||||
F 0. 0. 2.64
|
||||
F 0. 0. 2.6682933
|
||||
|
@ -2,4 +2,4 @@
|
||||
2 2 2 0 0
|
||||
# Znuc x y z
|
||||
Li 0. 0. 0.
|
||||
H 0. 0. 2.994
|
||||
H 0. 0. 3.0141132
|
||||
|
67
input/basis
67
input/basis
@ -1,30 +1,49 @@
|
||||
1 6
|
||||
S 3
|
||||
1 33.8700000 0.0060680
|
||||
2 5.0950000 0.0453080
|
||||
3 1.1590000 0.2028220
|
||||
1 9
|
||||
S 8
|
||||
1 1469.0000000 0.0007660
|
||||
2 220.5000000 0.0058920
|
||||
3 50.2600000 0.0296710
|
||||
4 14.2400000 0.1091800
|
||||
5 4.5810000 0.2827890
|
||||
6 1.5800000 0.4531230
|
||||
7 0.5640000 0.2747740
|
||||
8 0.0734500 0.0097510
|
||||
S 8
|
||||
1 1469.0000000 -0.0001200
|
||||
2 220.5000000 -0.0009230
|
||||
3 50.2600000 -0.0046890
|
||||
4 14.2400000 -0.0176820
|
||||
5 4.5810000 -0.0489020
|
||||
6 1.5800000 -0.0960090
|
||||
7 0.5640000 -0.1363800
|
||||
8 0.0734500 0.5751020
|
||||
S 1
|
||||
1 0.3258000 1.0000000
|
||||
1 0.0280500 1.0000000
|
||||
S 1
|
||||
1 0.1027000 1.0000000
|
||||
1 0.0086400 1.0000000
|
||||
P 3
|
||||
1 1.5340000 0.0227840
|
||||
2 0.2749000 0.1391070
|
||||
3 0.0736200 0.5003750
|
||||
P 1
|
||||
1 1.4070000 1.0000000
|
||||
1 0.0240300 1.0000000
|
||||
P 1
|
||||
1 0.3880000 1.0000000
|
||||
1 0.0057900 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
|
||||
1 0.1239000 1.0000000
|
||||
D 1
|
||||
1 1.0570000 1.0000000
|
||||
1 0.0725000 1.0000000
|
||||
2 5
|
||||
S 3
|
||||
1 13.0100000 0.0196850
|
||||
2 1.9620000 0.1379770
|
||||
3 0.4446000 0.4781480
|
||||
S 1
|
||||
1 0.1220000 1.0000000
|
||||
S 1
|
||||
1 0.0297400 1.0000000
|
||||
P 1
|
||||
1 0.7270000 1.0000000
|
||||
P 1
|
||||
1 0.1410000 1.0000000
|
||||
|
||||
|
@ -7,10 +7,10 @@
|
||||
# CIS RPA RPAx ppRPA ADC
|
||||
F F F F F
|
||||
# GF2 GF3
|
||||
F F
|
||||
T F
|
||||
# G0W0 evGW qsGW
|
||||
T F F
|
||||
# G0T0 evGT qsGT
|
||||
F F F
|
||||
# G0T0 evGT qsGT
|
||||
T F F
|
||||
# MCMP2
|
||||
F
|
||||
|
@ -1,5 +1,5 @@
|
||||
# nAt nEla nElb nCore nRyd
|
||||
2 1 1 0 0
|
||||
2 2 2 0 0
|
||||
# Znuc x y z
|
||||
H 0. 0. 0.
|
||||
H 0. 0. 1.4
|
||||
Li 0. 0. 0.
|
||||
H 0. 0. 3.0141132
|
||||
|
@ -1,4 +1,4 @@
|
||||
2
|
||||
|
||||
H 0.0000000000 0.0000000000 0.0000000000
|
||||
H 0.0000000000 0.0000000000 0.7408481486
|
||||
Li 0.0000000000 0.0000000000 0.0000000000
|
||||
H 0.0000000000 0.0000000000 1.5950001314
|
||||
|
@ -5,11 +5,11 @@
|
||||
# CC: maxSCF thresh DIIS n_diis
|
||||
64 0.0000001 F 1
|
||||
# CIS/TDHF/BSE: singlet triplet
|
||||
T F
|
||||
T T
|
||||
# GF: maxSCF thresh DIIS n_diis renormalization
|
||||
64 0.00001 T 5 3
|
||||
# GW: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA G0W GW0 lin eta
|
||||
256 0.00001 T 5 F F F F F F F 0.000
|
||||
256 0.00001 T 5 F F T F F F F 0.000
|
||||
# ACFDT: AC Kx XBS
|
||||
T F T
|
||||
# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
|
||||
|
67
input/weight
67
input/weight
@ -1,30 +1,49 @@
|
||||
1 6
|
||||
S 3
|
||||
1 33.8700000 0.0060680
|
||||
2 5.0950000 0.0453080
|
||||
3 1.1590000 0.2028220
|
||||
1 9
|
||||
S 8
|
||||
1 1469.0000000 0.0007660
|
||||
2 220.5000000 0.0058920
|
||||
3 50.2600000 0.0296710
|
||||
4 14.2400000 0.1091800
|
||||
5 4.5810000 0.2827890
|
||||
6 1.5800000 0.4531230
|
||||
7 0.5640000 0.2747740
|
||||
8 0.0734500 0.0097510
|
||||
S 8
|
||||
1 1469.0000000 -0.0001200
|
||||
2 220.5000000 -0.0009230
|
||||
3 50.2600000 -0.0046890
|
||||
4 14.2400000 -0.0176820
|
||||
5 4.5810000 -0.0489020
|
||||
6 1.5800000 -0.0960090
|
||||
7 0.5640000 -0.1363800
|
||||
8 0.0734500 0.5751020
|
||||
S 1
|
||||
1 0.3258000 1.0000000
|
||||
1 0.0280500 1.0000000
|
||||
S 1
|
||||
1 0.1027000 1.0000000
|
||||
1 0.0086400 1.0000000
|
||||
P 3
|
||||
1 1.5340000 0.0227840
|
||||
2 0.2749000 0.1391070
|
||||
3 0.0736200 0.5003750
|
||||
P 1
|
||||
1 1.4070000 1.0000000
|
||||
1 0.0240300 1.0000000
|
||||
P 1
|
||||
1 0.3880000 1.0000000
|
||||
1 0.0057900 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
|
||||
1 0.1239000 1.0000000
|
||||
D 1
|
||||
1 1.0570000 1.0000000
|
||||
1 0.0725000 1.0000000
|
||||
2 5
|
||||
S 3
|
||||
1 13.0100000 0.0196850
|
||||
2 1.9620000 0.1379770
|
||||
3 0.4446000 0.4781480
|
||||
S 1
|
||||
1 0.1220000 1.0000000
|
||||
S 1
|
||||
1 0.0297400 1.0000000
|
||||
P 1
|
||||
1 0.7270000 1.0000000
|
||||
P 1
|
||||
1 0.1410000 1.0000000
|
||||
|
||||
|
@ -46,4 +46,7 @@ subroutine Bethe_Salpeter_A_matrix(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,Omega,rho,
|
||||
enddo
|
||||
enddo
|
||||
|
||||
print*,'BSE A'
|
||||
call matout(nS,nS,A_lr)
|
||||
|
||||
end subroutine Bethe_Salpeter_A_matrix
|
||||
|
@ -46,4 +46,7 @@ subroutine Bethe_Salpeter_B_matrix(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,Omega,rho,
|
||||
enddo
|
||||
enddo
|
||||
|
||||
|
||||
print*,'BSE B'
|
||||
call matout(nS,nS,B_lr)
|
||||
end subroutine Bethe_Salpeter_B_matrix
|
||||
|
@ -101,11 +101,11 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA,singlet_manif
|
||||
|
||||
! Find all the roots of the QP equation if necessary
|
||||
|
||||
call QP_roots(nBas,nC,nO,nV,nR,nS,eta,eHF,Omega,rho,eGW)
|
||||
! call QP_roots(nBas,nC,nO,nV,nR,nS,eta,eHF,Omega,rho,eGW)
|
||||
|
||||
! Dump results
|
||||
|
||||
! call print_excitation('RPA ',ispin,nS,Omega(:,ispin))
|
||||
call print_excitation('RPA ',ispin,nS,Omega(:,ispin))
|
||||
call print_G0W0(nBas,nO,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA(ispin),EcGM)
|
||||
|
||||
! Compute the RPA correlation energy
|
||||
|
@ -70,19 +70,19 @@ subroutine linear_response_pp(ispin,BSE,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,Omega1,X1
|
||||
|
||||
do ab=1,nVV
|
||||
do ij=1,nOO
|
||||
write(42,*) ab,ij,B(ab,ij)
|
||||
if(abs(B(ab,ij)) > 1d-15) write(42,*) ab,ij,B(ab,ij)
|
||||
end do
|
||||
end do
|
||||
|
||||
do ab=1,nVV
|
||||
do cd=1,nVV
|
||||
write(43,*) ab,cd,C(ab,cd)
|
||||
if(abs(C(ab,cd)) > 1d-15) write(43,*) ab,cd,C(ab,cd)
|
||||
end do
|
||||
end do
|
||||
|
||||
do ij=1,nOO
|
||||
do kl=1,nOO
|
||||
write(44,*) ij,kl,D(ij,kl)
|
||||
if(abs(D(ij,kl)) > 1d-15) write(44,*) ij,kl,D(ij,kl)
|
||||
end do
|
||||
end do
|
||||
|
||||
|
@ -1 +0,0 @@
|
||||
*.o
|
@ -15,6 +15,13 @@ subroutine sort_ppRPA(nOO,nVV,Omega,Z,Omega1,X1,Y1,Omega2,X2,Y2)
|
||||
! Local variables
|
||||
|
||||
integer :: pq,ab,ij
|
||||
double precision,allocatable :: M(:,:)
|
||||
double precision,allocatable :: Z1(:,:)
|
||||
double precision,allocatable :: Z2(:,:)
|
||||
double precision,allocatable :: S1(:,:)
|
||||
double precision,allocatable :: S2(:,:)
|
||||
double precision,allocatable :: O1(:,:)
|
||||
double precision,allocatable :: O2(:,:)
|
||||
|
||||
! Output variables
|
||||
|
||||
@ -25,6 +32,13 @@ subroutine sort_ppRPA(nOO,nVV,Omega,Z,Omega1,X1,Y1,Omega2,X2,Y2)
|
||||
double precision,intent(out) :: X2(nVV,nOO)
|
||||
double precision,intent(out) :: Y2(nOO,nOO)
|
||||
|
||||
! Memory allocation
|
||||
|
||||
allocate(M(nOO+nVV,nOO+nVV), &
|
||||
Z1(nOO+nVV,nVV),Z2(nOO+nVV,nOO), &
|
||||
S1(nVV,nVV),S2(nOO,nOO), &
|
||||
O1(nVV,nVV),O2(nOO,nOO))
|
||||
|
||||
! Initializatiom
|
||||
|
||||
Omega1(:) = 0d0
|
||||
@ -35,6 +49,20 @@ subroutine sort_ppRPA(nOO,nVV,Omega,Z,Omega1,X1,Y1,Omega2,X2,Y2)
|
||||
X2(:,:) = 0d0
|
||||
Y2(:,:) = 0d0
|
||||
|
||||
! Compute metric
|
||||
|
||||
M(:,:) = 0d0
|
||||
|
||||
do ab=1,nVV
|
||||
M(ab,ab) = 1d0
|
||||
end do
|
||||
|
||||
do ij=1,nOO
|
||||
M(nVV+ij,nVV+ij) = -1d0
|
||||
end do
|
||||
|
||||
! Start sorting eigenvectors
|
||||
|
||||
ab = 0
|
||||
ij = 0
|
||||
|
||||
@ -44,15 +72,17 @@ subroutine sort_ppRPA(nOO,nVV,Omega,Z,Omega1,X1,Y1,Omega2,X2,Y2)
|
||||
|
||||
ab = ab + 1
|
||||
Omega1(ab) = Omega(pq)
|
||||
X1(1:nVV,ab) = Z( 1: nVV,pq)
|
||||
Y1(1:nOO,ab) = Z(nVV+1:nOO+nVV,pq)
|
||||
Z1(1:nOO+nVV,ab) = Z(1:nOO+nVV,pq)
|
||||
! X1(1:nVV,ab) = Z( 1: nVV,pq)
|
||||
! Y1(1:nOO,ab) = Z(nVV+1:nOO+nVV,pq)
|
||||
|
||||
else
|
||||
|
||||
ij = ij + 1
|
||||
Omega2(ij) = Omega(pq)
|
||||
X2(1:nVV,ij) = Z( 1: nVV,pq)
|
||||
Y2(1:nOO,ij) = Z(nVV+1:nOO+nVV,pq)
|
||||
Z2(1:nOO+nVV,ij) = Z(1:nOO+nVV,pq)
|
||||
! X2(1:nVV,ij) = Z( 1: nVV,pq)
|
||||
! Y2(1:nOO,ij) = Z(nVV+1:nOO+nVV,pq)
|
||||
|
||||
end if
|
||||
|
||||
@ -69,6 +99,23 @@ subroutine sort_ppRPA(nOO,nVV,Omega,Z,Omega1,X1,Y1,Omega2,X2,Y2)
|
||||
call matout(nOO,1,Omega2(:))
|
||||
write(*,*)
|
||||
|
||||
! Orthogonalize eigenvectors
|
||||
|
||||
S1 = matmul(transpose(Z1),matmul(M,Z1))
|
||||
S2 = - matmul(transpose(Z2),matmul(M,Z2))
|
||||
|
||||
call orthogonalization_matrix(1,nVV,S1,O1)
|
||||
call orthogonalization_matrix(1,nOO,S2,O2)
|
||||
|
||||
Z1 = matmul(Z1,O1)
|
||||
Z2 = matmul(Z2,O2)
|
||||
|
||||
X1(1:nVV,1:nVV) = Z1( 1: nVV,1:nVV)
|
||||
Y1(1:nOO,1:nVV) = Z1(nVV+1:nOO+nVV,1:nVV)
|
||||
|
||||
X2(1:nVV,1:nOO) = Z2( 1: nVV,1:nOO)
|
||||
Y2(1:nOO,1:nOO) = Z2(nVV+1:nOO+nVV,1:nOO)
|
||||
|
||||
write(*,*) 'X1t.X1 - Y1t.Y1'
|
||||
call matout(nVV,nVV,matmul(transpose(X1),X1) - matmul(transpose(Y1),Y1))
|
||||
write(*,*) 'X2t.X2 - Y2t.Y2'
|
||||
|
Loading…
Reference in New Issue
Block a user