mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-21 11:03:29 +01:00
added tc spin density
This commit is contained in:
eginer
parent
5aab702257
commit
656709b7c1
106
src/tc_bi_ortho/spin_mulliken.irp.f
Normal file
106
src/tc_bi_ortho/spin_mulliken.irp.f
Normal file
@ -0,0 +1,106 @@
|
||||
|
||||
BEGIN_PROVIDER [double precision, tc_spin_population, (ao_num,ao_num,N_states)]
|
||||
implicit none
|
||||
integer :: i,j,istate
|
||||
BEGIN_DOC
|
||||
! spin population on the ao basis :
|
||||
! tc_spin_population(i,j) = rho_AO(alpha)(i,j) - rho_AO(beta)(i,j) * <AO_i|AO_j>
|
||||
END_DOC
|
||||
tc_spin_population = 0.d0
|
||||
do istate = 1, N_states
|
||||
do i = 1, ao_num
|
||||
do j = 1, ao_num
|
||||
tc_spin_population(j,i,istate) = tc_spin_transition_matrix_ao(j,i,istate,istate) * ao_overlap(j,i)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [double precision, tc_spin_population_angular_momentum, (0:ao_l_max,N_states)]
|
||||
&BEGIN_PROVIDER [double precision, tc_spin_population_angular_momentum_per_atom, (0:ao_l_max,nucl_num,N_states)]
|
||||
implicit none
|
||||
integer :: i,istate
|
||||
double precision :: accu
|
||||
tc_spin_population_angular_momentum = 0.d0
|
||||
tc_spin_population_angular_momentum_per_atom = 0.d0
|
||||
do istate = 1, N_states
|
||||
do i = 1, ao_num
|
||||
tc_spin_population_angular_momentum(ao_l(i),istate) += tc_spin_gross_orbital_product(i,istate)
|
||||
tc_spin_population_angular_momentum_per_atom(ao_l(i),ao_nucl(i),istate) += tc_spin_gross_orbital_product(i,istate)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [double precision, tc_spin_gross_orbital_product, (ao_num,N_states)]
|
||||
implicit none
|
||||
tc_spin_gross_orbital_product = 0.d0
|
||||
integer :: i,j,istate
|
||||
BEGIN_DOC
|
||||
! gross orbital product for the spin population
|
||||
END_DOC
|
||||
do istate = 1, N_states
|
||||
do i = 1, ao_num
|
||||
do j = 1, ao_num
|
||||
tc_spin_gross_orbital_product(i,istate) += tc_spin_population(j,i,istate)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [double precision, tc_mulliken_spin_densities, (nucl_num,N_states)]
|
||||
implicit none
|
||||
integer :: i,j,istate
|
||||
BEGIN_DOC
|
||||
!ATOMIC SPIN POPULATION (ALPHA MINUS BETA)
|
||||
END_DOC
|
||||
tc_mulliken_spin_densities = 0.d0
|
||||
do istate = 1, N_states
|
||||
do i = 1, ao_num
|
||||
tc_mulliken_spin_densities(ao_nucl(i),istate) += tc_spin_gross_orbital_product(i,istate)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
subroutine tc_print_mulliken_sd
|
||||
implicit none
|
||||
double precision :: accu
|
||||
integer :: i
|
||||
integer :: j
|
||||
print*,'Mulliken spin densities'
|
||||
accu= 0.d0
|
||||
do i = 1, nucl_num
|
||||
print*,i,nucl_charge(i),tc_mulliken_spin_densities(i,1)
|
||||
accu += tc_mulliken_spin_densities(i,1)
|
||||
enddo
|
||||
print*,'Sum of Mulliken SD = ',accu
|
||||
print*,'AO SPIN POPULATIONS'
|
||||
accu = 0.d0
|
||||
do i = 1, ao_num
|
||||
accu += tc_spin_gross_orbital_product(i,1)
|
||||
write(*,'(1X,I3,1X,A4,1X,I2,1X,A4,1X,F10.7)')i,trim(element_name(int(nucl_charge(ao_nucl(i))))),ao_nucl(i),trim(l_to_character(ao_l(i))),tc_spin_gross_orbital_product(i,1)
|
||||
enddo
|
||||
print*,'sum = ',accu
|
||||
accu = 0.d0
|
||||
print*,'Angular momentum analysis'
|
||||
do i = 0, ao_l_max
|
||||
accu += tc_spin_population_angular_momentum(i,1)
|
||||
print*,' ',trim(l_to_character(i)),tc_spin_population_angular_momentum(i,1)
|
||||
print*,'sum = ',accu
|
||||
enddo
|
||||
print*,'Angular momentum analysis per atom'
|
||||
print*,'Angular momentum analysis'
|
||||
do j = 1,nucl_num
|
||||
accu = 0.d0
|
||||
do i = 0, ao_l_max
|
||||
accu += tc_spin_population_angular_momentum_per_atom(i,j,1)
|
||||
write(*,'(1X,I3,1X,A4,1X,A4,1X,F10.7)')j,trim(element_name(int(nucl_charge(j)))),trim(l_to_character(i)),tc_spin_population_angular_momentum_per_atom(i,j,1)
|
||||
print*,'sum = ',accu
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end
|
||||
|
||||
@ -21,7 +21,7 @@
|
||||
|
||||
allocate(dm_tmp(mo_num,mo_num), fock_diag(mo_num))
|
||||
|
||||
dm_tmp(:,:) = -tc_transition_matrix(:,:,1,1)
|
||||
dm_tmp(1:mo_num,1:mo_num) = -tc_transition_matrix_mo(1:mo_num,1:mo_num,1,1)
|
||||
|
||||
print *, ' dm_tmp'
|
||||
do i = 1, mo_num
|
||||
|
||||
@ -1,8 +1,11 @@
|
||||
|
||||
BEGIN_PROVIDER [ double precision, tc_transition_matrix, (mo_num, mo_num,N_states,N_states) ]
|
||||
BEGIN_PROVIDER [ double precision, tc_transition_matrix_mo_beta, (mo_num, mo_num,N_states,N_states) ]
|
||||
&BEGIN_PROVIDER [ double precision, tc_transition_matrix_mo_alpha, (mo_num, mo_num,N_states,N_states) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! tc_transition_matrix(p,h,istate,jstate) = <Chi_istate| a^\dagger_p a_h |Phi_jstate>
|
||||
! tc_transition_matrix_mo_alpha(p,h,istate,jstate) = <Chi_istate| a^\dagger_p,alpha a_h,alpha |Phi_jstate>
|
||||
!
|
||||
! tc_transition_matrix_mo_beta(p,h,istate,jstate) = <Chi_istate| a^\dagger_p,beta a_h,beta |Phi_jstate>
|
||||
!
|
||||
! where <Chi_istate| and |Phi_jstate> are the left/right eigenvectors on a bi-ortho basis
|
||||
END_DOC
|
||||
@ -11,43 +14,65 @@ BEGIN_PROVIDER [ double precision, tc_transition_matrix, (mo_num, mo_num,N_state
|
||||
integer, allocatable :: occ(:,:)
|
||||
integer :: n_occ_ab(2),degree,exc(0:2,2,2)
|
||||
allocate(occ(N_int*bit_kind_size,2))
|
||||
tc_transition_matrix = 0.d0
|
||||
do istate = 1, N_states
|
||||
do jstate = 1, N_states
|
||||
tc_transition_matrix_mo_alpha = 0.d0
|
||||
tc_transition_matrix_mo_beta = 0.d0
|
||||
do i = 1, N_det
|
||||
do j = 1, N_det
|
||||
call get_excitation_degree(psi_det(1,1,i),psi_det(1,1,j),degree,N_int)
|
||||
if(degree.gt.1)then
|
||||
cycle
|
||||
else if (degree == 0)then
|
||||
call bitstring_to_list_ab(psi_det(1,1,i), occ, n_occ_ab, N_int)
|
||||
do p = 1, n_occ_ab(1) ! browsing the alpha electrons
|
||||
m = occ(p,1)
|
||||
tc_transition_matrix(m,m,istate,jstate)+= psi_l_coef_bi_ortho(i,istate) * psi_r_coef_bi_ortho(j,jstate)
|
||||
enddo
|
||||
do p = 1, n_occ_ab(2) ! browsing the beta electrons
|
||||
m = occ(p,1)
|
||||
tc_transition_matrix(m,m,istate,jstate)+= psi_l_coef_bi_ortho(i,istate) * psi_r_coef_bi_ortho(j,jstate)
|
||||
enddo
|
||||
else
|
||||
call get_single_excitation(psi_det(1,1,j),psi_det(1,1,i),exc,phase,N_int)
|
||||
if (exc(0,1,1) == 1) then
|
||||
! Single alpha
|
||||
h = exc(1,1,1) ! hole in psi_det(1,1,j)
|
||||
p = exc(1,2,1) ! particle in psi_det(1,1,j)
|
||||
else
|
||||
! Single beta
|
||||
h = exc(1,1,2) ! hole in psi_det(1,1,j)
|
||||
p = exc(1,2,2) ! particle in psi_det(1,1,j)
|
||||
endif
|
||||
tc_transition_matrix(p,h,istate,jstate)+= phase * psi_l_coef_bi_ortho(i,istate) * psi_r_coef_bi_ortho(j,jstate)
|
||||
endif
|
||||
if(degree.gt.1)cycle
|
||||
do istate = 1, N_states
|
||||
do jstate = 1, N_states
|
||||
if (degree == 0)then
|
||||
call bitstring_to_list_ab(psi_det(1,1,i), occ, n_occ_ab, N_int)
|
||||
do p = 1, n_occ_ab(1) ! browsing the alpha electrons
|
||||
m = occ(p,1)
|
||||
tc_transition_matrix_mo_alpha(m,m,istate,jstate)+= psi_l_coef_bi_ortho(i,istate) * psi_r_coef_bi_ortho(j,jstate)
|
||||
enddo
|
||||
do p = 1, n_occ_ab(2) ! browsing the beta electrons
|
||||
m = occ(p,1)
|
||||
tc_transition_matrix_mo_beta(m,m,istate,jstate)+= psi_l_coef_bi_ortho(i,istate) * psi_r_coef_bi_ortho(j,jstate)
|
||||
enddo
|
||||
else
|
||||
call get_single_excitation(psi_det(1,1,j),psi_det(1,1,i),exc,phase,N_int)
|
||||
if (exc(0,1,1) == 1) then
|
||||
! Single alpha
|
||||
h = exc(1,1,1) ! hole in psi_det(1,1,j)
|
||||
p = exc(1,2,1) ! particle in psi_det(1,1,j)
|
||||
tc_transition_matrix_mo_alpha(p,h,istate,jstate)+= phase * psi_l_coef_bi_ortho(i,istate) * psi_r_coef_bi_ortho(j,jstate)
|
||||
else
|
||||
! Single beta
|
||||
h = exc(1,1,2) ! hole in psi_det(1,1,j)
|
||||
p = exc(1,2,2) ! particle in psi_det(1,1,j)
|
||||
tc_transition_matrix_mo_beta(p,h,istate,jstate)+= phase * psi_l_coef_bi_ortho(i,istate) * psi_r_coef_bi_ortho(j,jstate)
|
||||
endif
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [double precision, tc_transition_matrix_mo, (mo_num, mo_num,N_states,N_states) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! tc_transition_matrix_mo(p,h,istate,jstate) = \sum_{sigma=alpha,beta} <Chi_istate| a^\dagger_p,sigma a_h,sigma |Phi_jstate>
|
||||
!
|
||||
! where <Chi_istate| and |Phi_jstate> are the left/right eigenvectors on a bi-ortho basis
|
||||
END_DOC
|
||||
tc_transition_matrix_mo = tc_transition_matrix_mo_beta + tc_transition_matrix_mo_alpha
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [double precision, tc_spin_transition_matrix_mo, (mo_num, mo_num,N_states,N_states) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! tc_spin_transition_matrix_mo = tc_transition_matrix_mo_alpha - tc_transition_matrix_mo_beta
|
||||
!
|
||||
! where <Chi_istate| and |Phi_jstate> are the left/right eigenvectors on a bi-ortho basis
|
||||
END_DOC
|
||||
tc_spin_transition_matrix_mo = tc_transition_matrix_mo_alpha - tc_transition_matrix_mo_beta
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [double precision, tc_bi_ortho_dipole, (3,N_states)]
|
||||
implicit none
|
||||
@ -57,9 +82,9 @@ BEGIN_PROVIDER [ double precision, tc_transition_matrix, (mo_num, mo_num,N_state
|
||||
do istate = 1, N_states
|
||||
do i = 1, mo_num
|
||||
do j = 1, mo_num
|
||||
tc_bi_ortho_dipole(1,istate) += -(tc_transition_matrix(j,i,istate,istate)) * mo_bi_orth_bipole_x(j,i)
|
||||
tc_bi_ortho_dipole(2,istate) += -(tc_transition_matrix(j,i,istate,istate)) * mo_bi_orth_bipole_y(j,i)
|
||||
tc_bi_ortho_dipole(3,istate) += -(tc_transition_matrix(j,i,istate,istate)) * mo_bi_orth_bipole_z(j,i)
|
||||
tc_bi_ortho_dipole(1,istate) += -(tc_transition_matrix_mo(j,i,istate,istate)) * mo_bi_orth_bipole_x(j,i)
|
||||
tc_bi_ortho_dipole(2,istate) += -(tc_transition_matrix_mo(j,i,istate,istate)) * mo_bi_orth_bipole_y(j,i)
|
||||
tc_bi_ortho_dipole(3,istate) += -(tc_transition_matrix_mo(j,i,istate,istate)) * mo_bi_orth_bipole_z(j,i)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
@ -78,3 +103,55 @@ BEGIN_PROVIDER [ double precision, tc_transition_matrix, (mo_num, mo_num,N_state
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, tc_transition_matrix_ao, (ao_num, ao_num,N_states,N_states) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! tc_transition_matrix(p,h,istate,jstate) in the AO basis
|
||||
END_DOC
|
||||
integer :: i,j,k,l
|
||||
double precision :: dm_mo
|
||||
tc_transition_matrix_ao = 0.d0
|
||||
integer :: istate,jstate
|
||||
do istate = 1, N_states
|
||||
do jstate = 1, N_states
|
||||
do i = 1, mo_num
|
||||
do j = 1, mo_num
|
||||
dm_mo = tc_transition_matrix_mo(j,i,jstate,istate)
|
||||
do k = 1, ao_num
|
||||
do l = 1, ao_num
|
||||
tc_transition_matrix_ao(l,k,jstate,istate) += mo_l_coef(l,j) * mo_r_coef(k,i) * dm_mo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, tc_spin_transition_matrix_ao, (ao_num, ao_num,N_states,N_states) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! tc_spin_transition_matrix_ao(p,h,istate,jstate) in the AO basis
|
||||
END_DOC
|
||||
integer :: i,j,k,l
|
||||
double precision :: dm_mo
|
||||
tc_spin_transition_matrix_ao = 0.d0
|
||||
integer :: istate,jstate
|
||||
do istate = 1, N_states
|
||||
do jstate = 1, N_states
|
||||
do i = 1, mo_num
|
||||
do j = 1, mo_num
|
||||
dm_mo = tc_spin_transition_matrix_mo(j,i,jstate,istate)
|
||||
do k = 1, ao_num
|
||||
do l = 1, ao_num
|
||||
tc_spin_transition_matrix_ao(l,k,jstate,istate) += mo_l_coef(l,j) * mo_r_coef(k,i) * dm_mo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
Loading…
Reference in New Issue
Block a user