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added <Si Sj>

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Abdallah Ammar 2023-11-17 14:00:39 +01:00
parent 1803f1d454
commit 395f1abf9a
1 changed files with 77 additions and 0 deletions
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77
src/HF/print_GHF.f90
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@ -225,6 +225,10 @@ subroutine print_GHFspin(nBas, nBas2, nO, C, S)
double precision :: Na, Nb
double precision :: nonco_z, contam_ghf
double precision :: S2, Sz, Sz2
complex*16 :: Sc_x, Sc_y, Sc_z
complex*16 :: Sc_xx, Sc_xy, Sc_xz
complex*16 :: Sc_yx, Sc_yy, Sc_yz
complex*16 :: Sc_zx, Sc_zy, Sc_zz
double precision, allocatable :: Ca(:,:), Cb(:,:)
double precision, allocatable :: Paa(:,:), Pab(:,:), Pba(:,:), Pbb(:,:)
double precision, allocatable :: Mc(:,:), Eigc(:)
@ -277,6 +281,77 @@ subroutine print_GHFspin(nBas, nBas2, nO, C, S)
print *, 'Sz, Sz^2 = ', Sz, Sz2
print *, 'S^2 = ', S2
! --- --- --- --- --- --- --- --- ---
! Compute <Si> & <SiSj> for all i, j
! --- --- --- --- --- --- --- --- ---
Sc_x = (0.d0,0.d0)
Sc_y = (0.d0,0.d0)
Sc_z = (0.d0,0.d0)
do i = 1, nO
Sc_x = Sc_x + (+0.5d0,0.d0) * (Pab(i,i) + Pba(i,i))
Sc_y = Sc_y + (0.d0,-0.5d0) * (Pab(i,i) - Pba(i,i))
Sc_z = Sc_z + (+0.5d0,0.d0) * (Paa(i,i) - Pbb(i,i))
enddo
print *, " < Sx > = ", Sc_x
print *, " < Sy > = ", Sc_y
print *, " < Sz > = ", Sc_z
Sc_xx = Sc_x * Sc_x + 0.25d0*dble(nO)*(1.d0,0.d0)
Sc_yy = Sc_y * Sc_y + 0.25d0*dble(nO)*(1.d0,0.d0)
Sc_zz = Sc_z * Sc_z + 0.25d0*dble(nO)*(1.d0,0.d0)
do i = 1, nO
do j = 1, nO
Sc_xx = Sc_xx - zabs((+0.5d0,0.d0) * (Pab(i,j) + Pba(i,j)))**2
Sc_yy = Sc_yy - zabs((0.d0,-0.5d0) * (Pab(i,j) - Pba(i,j)))**2
Sc_zz = Sc_zz - zabs((+0.5d0,0.d0) * (Paa(i,j) - Pbb(i,j)))**2
enddo
enddo
print *, " < Sx^2 > = ", Sc_xx
print *, " < Sy^2 > = ", Sc_yy
print *, " < Sz^2 > = ", Sc_zz
Sc_xy = Sc_x * Sc_y
Sc_yx = Sc_x * Sc_y
do i = 1, nO
Sc_xy = Sc_xy + (0.d0,0.5d0) * (+0.5d0,0.0d0) * (Paa(i,i) - Pbb(i,i))
Sc_yx = Sc_yx - (0.d0,0.5d0) * (+0.5d0,0.0d0) * (Paa(i,i) - Pbb(i,i))
do j = 1, nO
Sc_xy = Sc_xy - (+0.5d0,0.d0) * (Pab(i,j) + Pba(i,j)) * (0.d0,-0.5d0) * (Pab(j,i) - Pba(j,i))
Sc_yx = Sc_yx - (+0.5d0,0.d0) * (Pab(j,i) + Pba(j,i)) * (0.d0,-0.5d0) * (Pab(i,j) - Pba(i,j))
enddo
enddo
print *, " < Sx Sy > = ", Sc_xy
print *, " < Sy Sx > = ", Sc_yx
Sc_xz = Sc_x * Sc_z
Sc_zx = Sc_x * Sc_z
do i = 1, nO
Sc_xz = Sc_xz - (0.d0,0.5d0) * (0.d0,-0.5d0) * (Pab(i,i) - Pba(i,i))
Sc_zx = Sc_zx + (0.d0,0.5d0) * (0.d0,-0.5d0) * (Pab(i,i) - Pba(i,i))
do j = 1, nO
Sc_xz = Sc_xz - (+0.5d0,0.d0) * (Pab(i,j) + Pba(i,j)) * (+0.5d0,0.d0) * (Paa(j,i) - Pbb(j,i))
Sc_zx = Sc_zx - (+0.5d0,0.d0) * (Pab(j,i) + Pba(j,i)) * (+0.5d0,0.d0) * (Paa(i,j) - Pbb(i,j))
enddo
enddo
print *, " < Sx Sz > = ", Sc_xz
print *, " < Sz Sx > = ", Sc_zx
Sc_yz = Sc_y * Sc_z
Sc_zy = Sc_y * Sc_z
do i = 1, nO
Sc_yz = Sc_yz + (0.d0,0.5d0) * (+0.5d0,0.d0) * (Pab(i,i) + Pba(i,i))
Sc_zy = Sc_zy - (0.d0,0.5d0) * (+0.5d0,0.d0) * (Pab(i,i) + Pba(i,i))
do j = 1, nO
Sc_yz = Sc_yz - (0.d0,-0.5d0) * (Pab(i,j) - Pba(i,j)) * (+0.5d0,0.d0) * (Paa(j,i) - Pbb(j,i))
Sc_zy = Sc_zy - (0.d0,-0.5d0) * (Pab(j,i) - Pba(j,i)) * (+0.5d0,0.d0) * (Paa(i,j) - Pbb(i,j))
enddo
enddo
print *, " < Sy Sz > = ", Sc_yz
print *, " < Sz Sy > = ", Sc_zy
! --- --- --- --- --- --- --- --- ---
! --- --- --- --- --- --- --- --- ---
! calculate the axis of Collinearity
@ -298,6 +373,8 @@ subroutine print_GHFspin(nBas, nBas2, nO, C, S)
enddo
Mc(3,1) = Mc(1,3)
print *, " The Spin matrix is:", Mc
call diagonalize_matrix(3, Mc, Eigc)
print *, ' eigenvalues of Collinearity matrix:', Eigc
deallocate(Mc, Eigc)