diff --git a/input/basis b/input/basis index 27724b4..4c61da7 100644 --- a/input/basis +++ b/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 diff --git a/input/molecule b/input/molecule index edeba31..c78e87e 100644 --- a/input/molecule +++ b/input/molecule @@ -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 diff --git a/input/weight b/input/weight index 27724b4..4c61da7 100644 --- a/input/weight +++ b/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 diff --git a/src/QuAcK/linear_response_pp.f90 b/src/QuAcK/linear_response_pp.f90 index c0b796d..6bef720 100644 --- a/src/QuAcK/linear_response_pp.f90 +++ b/src/QuAcK/linear_response_pp.f90 @@ -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 diff --git a/src/QuAcK/sort_ppRPA.f90 b/src/QuAcK/sort_ppRPA.f90 index d63ff12..112982b 100644 --- a/src/QuAcK/sort_ppRPA.f90 +++ b/src/QuAcK/sort_ppRPA.f90 @@ -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