diff --git a/input/basis b/input/basis index b246175..120ad98 100644 --- a/input/basis +++ b/input/basis @@ -1,26 +1,58 @@ -1 3 -S 3 1.00 - 0.9910616896D+02 0.1543289673D+00 - 0.1805231239D+02 0.5353281423D+00 - 0.4885660238D+01 0.4446345422D+00 -S 3 1.00 - 0.3780455879D+01 -0.9996722919D-01 - 0.8784966449D+00 0.3995128261D+00 - 0.2857143744D+00 0.7001154689D+00 -P 3 1.00 - 0.3780455879D+01 0.1559162750D+00 - 0.8784966449D+00 0.6076837186D+00 - 0.2857143744D+00 0.3919573931D+00 -2 3 -S 3 1.00 - 0.9910616896D+02 0.1543289673D+00 - 0.1805231239D+02 0.5353281423D+00 - 0.4885660238D+01 0.4446345422D+00 -S 3 1.00 - 0.3780455879D+01 -0.9996722919D-01 - 0.8784966449D+00 0.3995128261D+00 - 0.2857143744D+00 0.7001154689D+00 -P 3 1.00 - 0.3780455879D+01 0.1559162750D+00 - 0.8784966449D+00 0.6076837186D+00 - 0.2857143744D+00 0.3919573931D+00 +1 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 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 diff --git a/input/methods b/input/methods index 3c25e69..a97c716 100644 --- a/input/methods +++ b/input/methods @@ -9,7 +9,7 @@ # GF2 GF3 F F # G0W0 evGW qsGW - F F F + T F F # G0T0 evGT qsGT F F F # MCMP2 diff --git a/input/options b/input/options index ea27add..bdf63b6 100644 --- a/input/options +++ b/input/options @@ -11,6 +11,6 @@ # 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 # ACFDT: AC XBS - T T + T F # MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift 1000000 100000 10 0.3 10000 1234 T diff --git a/input/weight b/input/weight index b246175..120ad98 100644 --- a/input/weight +++ b/input/weight @@ -1,26 +1,58 @@ -1 3 -S 3 1.00 - 0.9910616896D+02 0.1543289673D+00 - 0.1805231239D+02 0.5353281423D+00 - 0.4885660238D+01 0.4446345422D+00 -S 3 1.00 - 0.3780455879D+01 -0.9996722919D-01 - 0.8784966449D+00 0.3995128261D+00 - 0.2857143744D+00 0.7001154689D+00 -P 3 1.00 - 0.3780455879D+01 0.1559162750D+00 - 0.8784966449D+00 0.6076837186D+00 - 0.2857143744D+00 0.3919573931D+00 -2 3 -S 3 1.00 - 0.9910616896D+02 0.1543289673D+00 - 0.1805231239D+02 0.5353281423D+00 - 0.4885660238D+01 0.4446345422D+00 -S 3 1.00 - 0.3780455879D+01 -0.9996722919D-01 - 0.8784966449D+00 0.3995128261D+00 - 0.2857143744D+00 0.7001154689D+00 -P 3 1.00 - 0.3780455879D+01 0.1559162750D+00 - 0.8784966449D+00 0.6076837186D+00 - 0.2857143744D+00 0.3919573931D+00 +1 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 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 diff --git a/src/QuAcK/huckel_guess.f90 b/src/QuAcK/huckel_guess.f90 index 2bf1835..0bd9508 100644 --- a/src/QuAcK/huckel_guess.f90 +++ b/src/QuAcK/huckel_guess.f90 @@ -41,7 +41,6 @@ subroutine huckel_guess(nBas,nO,S,Hc,ERI,J,K,X,cp,Fp,e,c,P) enddo enddo - Fp(:,:) = matmul(transpose(X(:,:)),matmul(Fp(:,:),X(:,:))) cp(:,:) = Fp(:,:) call diagonalize_matrix(nBas,cp,e) diff --git a/src/QuAcK/linear_response.f90 b/src/QuAcK/linear_response.f90 index a3bb787..989f410 100644 --- a/src/QuAcK/linear_response.f90 +++ b/src/QuAcK/linear_response.f90 @@ -16,6 +16,7 @@ subroutine linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,r ! Local variables + integer :: ia double precision :: trace_matrix 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) & 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) XpY = matmul(transpose(Z),AmBSq) call DA(nS,1d0/sqrt(abs(Omega)),XpY)