LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-06 21:43:39 +01:00
Code Releases Activity

save tc coef

Browse Source
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
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

20
src/tc_bi_ortho/tc_h_eigvectors.irp.f
View File

@ -298,6 +298,26 @@ end
print*,' <S2> = ', s2_eigvec_tc_bi_orth(i) print*,' <S2> = ', s2_eigvec_tc_bi_orth(i)
enddo 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 END_PROVIDER

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

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