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save tc coef

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This commit is contained in:
Abdallah Ammar 2023-05-13 12:18:36 +02:00
parent a45fe53a9c
commit 8cefe6eb44
2 changed files with 22 additions and 1 deletions
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20
src/tc_bi_ortho/tc_h_eigvectors.irp.f
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@ -298,6 +298,26 @@ end
print*,' <S2> = ', s2_eigvec_tc_bi_orth(i)
enddo
double precision, allocatable :: buffer(:,:)
allocate(buffer(N_det,N_states))
do k = 1, N_states
do i = 1, N_det
psi_l_coef_bi_ortho(i,k) = leigvec_tc_bi_orth(i,k)
buffer(i,k) = leigvec_tc_bi_orth(i,k)
enddo
enddo
TOUCH psi_l_coef_bi_ortho
call ezfio_set_tc_bi_ortho_psi_l_coef_bi_ortho(buffer)
do k = 1, N_states
do i = 1, N_det
psi_r_coef_bi_ortho(i,k) = reigvec_tc_bi_orth(i,k)
buffer(i,k) = reigvec_tc_bi_orth(i,k)
enddo
enddo
TOUCH psi_r_coef_bi_ortho
call ezfio_set_tc_bi_ortho_psi_r_coef_bi_ortho(buffer)
deallocate(buffer)
END_PROVIDER

3
src/tc_scf/rotate_tcscf_orbitals.irp.f
View File

@ -17,7 +17,8 @@ program rotate_tcscf_orbitals
bi_ortho = .True.
touch bi_ortho
call maximize_overlap()
call minimize_tc_orb_angles()
!call maximize_overlap()
end