LCPQ/quack
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bug fix

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This commit is contained in:
Pierre-Francois Loos 2020-01-15 09:52:37 +01:00
parent f3f8186387
commit 4f37593b5e
6 changed files with 123 additions and 55 deletions
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84
input/basis
View File

@ -1,26 +1,58 @@
1 3 1 6
S 3 1.00 S 8 1.00
0.9910616896D+02 0.1543289673D+00 9046.0000000 0.0007000
0.1805231239D+02 0.5353281423D+00 1357.0000000 0.0053890
0.4885660238D+01 0.4446345422D+00 309.3000000 0.0274060
S 3 1.00 87.7300000 0.1032070
0.3780455879D+01 -0.9996722919D-01 28.5600000 0.2787230
0.8784966449D+00 0.3995128261D+00 10.2100000 0.4485400
0.2857143744D+00 0.7001154689D+00 3.8380000 0.2782380
P 3 1.00 0.7466000 0.0154400
0.3780455879D+01 0.1559162750D+00 S 8 1.00
0.8784966449D+00 0.6076837186D+00 9046.0000000 -0.0001530
0.2857143744D+00 0.3919573931D+00 1357.0000000 -0.0012080
2 3 309.3000000 -0.0059920
S 3 1.00 87.7300000 -0.0245440
0.9910616896D+02 0.1543289673D+00 28.5600000 -0.0674590
0.1805231239D+02 0.5353281423D+00 10.2100000 -0.1580780
0.4885660238D+01 0.4446345422D+00 3.8380000 -0.1218310
S 3 1.00 0.7466000 0.5490030
0.3780455879D+01 -0.9996722919D-01 S 1 1.00
0.8784966449D+00 0.3995128261D+00 0.2248000 1.0000000
0.2857143744D+00 0.7001154689D+00 P 3 1.00
P 3 1.00 13.5500000 0.0399190
0.3780455879D+01 0.1559162750D+00 2.9170000 0.2171690
0.8784966449D+00 0.6076837186D+00 0.7973000 0.5103190
0.2857143744D+00 0.3919573931D+00 P 1 1.00
0.2185000 1.0000000
D 1 1.00
0.8170000 1.0000000
2 6
S 8 1.00
9046.0000000 0.0007000
1357.0000000 0.0053890
309.3000000 0.0274060
87.7300000 0.1032070
28.5600000 0.2787230
10.2100000 0.4485400
3.8380000 0.2782380
0.7466000 0.0154400
S 8 1.00
9046.0000000 -0.0001530
1357.0000000 -0.0012080
309.3000000 -0.0059920
87.7300000 -0.0245440
28.5600000 -0.0674590
10.2100000 -0.1580780
3.8380000 -0.1218310
0.7466000 0.5490030
S 1 1.00
0.2248000 1.0000000
P 3 1.00
13.5500000 0.0399190
2.9170000 0.2171690
0.7973000 0.5103190
P 1 1.00
0.2185000 1.0000000
D 1 1.00
0.8170000 1.0000000

2
input/methods
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@ -9,7 +9,7 @@
# GF2 GF3 # GF2 GF3
F F F F
# G0W0 evGW qsGW # G0W0 evGW qsGW
F F F T F F
# G0T0 evGT qsGT # G0T0 evGT qsGT
F F F F F F
# MCMP2 # MCMP2

2
input/options
View File

@ -11,6 +11,6 @@
# GW: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA G0W GW0 lin eta # GW: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA G0W GW0 lin eta
256 0.00001 T 5 F F T F F F F 0.000 256 0.00001 T 5 F F T F F F F 0.000
# ACFDT: AC XBS # ACFDT: AC XBS
T T T F
# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift # MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
1000000 100000 10 0.3 10000 1234 T 1000000 100000 10 0.3 10000 1234 T

84
input/weight
View File

@ -1,26 +1,58 @@
1 3 1 6
S 3 1.00 S 8 1.00
0.9910616896D+02 0.1543289673D+00 9046.0000000 0.0007000
0.1805231239D+02 0.5353281423D+00 1357.0000000 0.0053890
0.4885660238D+01 0.4446345422D+00 309.3000000 0.0274060
S 3 1.00 87.7300000 0.1032070
0.3780455879D+01 -0.9996722919D-01 28.5600000 0.2787230
0.8784966449D+00 0.3995128261D+00 10.2100000 0.4485400
0.2857143744D+00 0.7001154689D+00 3.8380000 0.2782380
P 3 1.00 0.7466000 0.0154400
0.3780455879D+01 0.1559162750D+00 S 8 1.00
0.8784966449D+00 0.6076837186D+00 9046.0000000 -0.0001530
0.2857143744D+00 0.3919573931D+00 1357.0000000 -0.0012080
2 3 309.3000000 -0.0059920
S 3 1.00 87.7300000 -0.0245440
0.9910616896D+02 0.1543289673D+00 28.5600000 -0.0674590
0.1805231239D+02 0.5353281423D+00 10.2100000 -0.1580780
0.4885660238D+01 0.4446345422D+00 3.8380000 -0.1218310
S 3 1.00 0.7466000 0.5490030
0.3780455879D+01 -0.9996722919D-01 S 1 1.00
0.8784966449D+00 0.3995128261D+00 0.2248000 1.0000000
0.2857143744D+00 0.7001154689D+00 P 3 1.00
P 3 1.00 13.5500000 0.0399190
0.3780455879D+01 0.1559162750D+00 2.9170000 0.2171690
0.8784966449D+00 0.6076837186D+00 0.7973000 0.5103190
0.2857143744D+00 0.3919573931D+00 P 1 1.00
0.2185000 1.0000000
D 1 1.00
0.8170000 1.0000000
2 6
S 8 1.00
9046.0000000 0.0007000
1357.0000000 0.0053890
309.3000000 0.0274060
87.7300000 0.1032070
28.5600000 0.2787230
10.2100000 0.4485400
3.8380000 0.2782380
0.7466000 0.0154400
S 8 1.00
9046.0000000 -0.0001530
1357.0000000 -0.0012080
309.3000000 -0.0059920
87.7300000 -0.0245440
28.5600000 -0.0674590
10.2100000 -0.1580780
3.8380000 -0.1218310
0.7466000 0.5490030
S 1 1.00
0.2248000 1.0000000
P 3 1.00
13.5500000 0.0399190
2.9170000 0.2171690
0.7973000 0.5103190
P 1 1.00
0.2185000 1.0000000
D 1 1.00
0.8170000 1.0000000

1
src/QuAcK/huckel_guess.f90
View File

@ -41,7 +41,6 @@ subroutine huckel_guess(nBas,nO,S,Hc,ERI,J,K,X,cp,Fp,e,c,P)
enddo enddo
enddo enddo
Fp(:,:) = matmul(transpose(X(:,:)),matmul(Fp(:,:),X(:,:))) Fp(:,:) = matmul(transpose(X(:,:)),matmul(Fp(:,:),X(:,:)))
cp(:,:) = Fp(:,:) cp(:,:) = Fp(:,:)
call diagonalize_matrix(nBas,cp,e) call diagonalize_matrix(nBas,cp,e)

5
src/QuAcK/linear_response.f90
View File

@ -16,6 +16,7 @@ subroutine linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,r
! Local variables ! Local variables
integer :: ia
double precision :: trace_matrix double precision :: trace_matrix
double precision,allocatable :: A(:,:),B(:,:),ApB(:,:),AmB(:,:),AmBSq(:,:),Z(:,:) double precision,allocatable :: A(:,:),B(:,:),ApB(:,:),AmB(:,:),AmBSq(:,:),Z(:,:)
@ -67,6 +68,10 @@ subroutine linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,r
if(minval(Omega) < 0d0) & if(minval(Omega) < 0d0) &
call print_warning('You may have instabilities in linear response!!') call print_warning('You may have instabilities in linear response!!')
do ia=1,nS
if(Omega(ia) < 0d0) Omega(ia) = 0d0
end do
Omega = sqrt(Omega) Omega = sqrt(Omega)
XpY = matmul(transpose(Z),AmBSq) XpY = matmul(transpose(Z),AmBSq)
call DA(nS,1d0/sqrt(abs(Omega)),XpY) call DA(nS,1d0/sqrt(abs(Omega)),XpY)