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mino rmodifs

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eginer 2022-10-28 14:30:30 +02:00
parent 20e46cab61
commit 0b7fe4e184
7 changed files with 17 additions and 18 deletions
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2
src/cis/cis.irp.f
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@ -79,6 +79,6 @@ subroutine run
call ezfio_set_cis_energy(CI_energy) call ezfio_set_cis_energy(CI_energy)
psi_coef = ci_eigenvectors psi_coef = ci_eigenvectors
SOFT_TOUCH psi_coef SOFT_TOUCH psi_coef
call save_wavefunction_truncated(1.d-12) call save_wavefunction_truncated(thresh_save_wf)
end end

6
src/determinants/EZFIO.cfg
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@ -136,3 +136,9 @@ doc: If |true|, discard any Slater determinants with an interaction smaller than
interface: ezfio,provider,ocaml interface: ezfio,provider,ocaml
default: False default: False
[thresh_save_wf]
type: Threshold
doc: Thresholds to save wave function
interface: ezfio,provider,ocaml
default: 1.e-15

6
src/non_hermit_dav/biorthog.irp.f
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@ -314,7 +314,7 @@ subroutine non_hrmt_bieig(n, A, leigvec, reigvec, n_real_eigv, eigval)
! write(*, '(1000(F16.10,X))') VL(:,i) ! write(*, '(1000(F16.10,X))') VL(:,i)
!enddo !enddo
thr_diag = 1d-08 thr_diag = 1d-07
thr_norm = 1d+10 thr_norm = 1d+10
call check_EIGVEC(n, n, A, WR, VL, VR, thr_diag, thr_norm, .false.) call check_EIGVEC(n, n, A, WR, VL, VR, thr_diag, thr_norm, .false.)
@ -410,8 +410,6 @@ subroutine non_hrmt_bieig(n, A, leigvec, reigvec, n_real_eigv, eigval)
print *, ' lapack vectors are not normalized but bi-orthogonalized' print *, ' lapack vectors are not normalized but bi-orthogonalized'
call check_biorthog_binormalize(n, n_real_eigv, leigvec, reigvec, .true.) call check_biorthog_binormalize(n, n_real_eigv, leigvec, reigvec, .true.)
thr_diag = 1d-10
thr_norm = 1d+10
call check_EIGVEC(n, n, A, eigval, leigvec, reigvec, thr_diag, thr_norm, .true.) call check_EIGVEC(n, n, A, eigval, leigvec, reigvec, thr_diag, thr_norm, .true.)
deallocate(S) deallocate(S)
@ -446,8 +444,6 @@ subroutine non_hrmt_bieig(n, A, leigvec, reigvec, n_real_eigv, eigval)
! --- ! ---
thr_diag = 1d-10
thr_norm = 1d+10
call check_EIGVEC(n, n, A, eigval, leigvec, reigvec, thr_diag, thr_norm, .true.) call check_EIGVEC(n, n, A, eigval, leigvec, reigvec, thr_diag, thr_norm, .true.)
deallocate(S) deallocate(S)

3
src/non_hermit_dav/lapack_diag_non_hermit.irp.f
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@ -939,6 +939,9 @@ subroutine check_EIGVEC(n, m, A, eigval, leigvec, reigvec, thr_diag, thr_norm, s
if( stop_ifnot .and. ((tmp_rel .gt. thr_diag) .or. (tmp_dif .gt. thr_norm)) ) then if( stop_ifnot .and. ((tmp_rel .gt. thr_diag) .or. (tmp_dif .gt. thr_norm)) ) then
print *, ' error in right-eigenvectors' print *, ' error in right-eigenvectors'
print *, ' err tol = ',thr_diag, thr_norm
print *, '(tmp_rel .gt. thr_diag) = ',(tmp_rel .gt. thr_diag)
print *, '(tmp_dif .gt. thr_norm) = ',(tmp_dif .gt. thr_norm)
print *, ' err estim = ', tmp_abs, tmp_rel print *, ' err estim = ', tmp_abs, tmp_rel
print *, ' CR norm = ', V_nrm print *, ' CR norm = ', V_nrm
stop stop

4
src/tc_bi_ortho/tc_prop.irp.f
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@ -67,8 +67,8 @@ BEGIN_PROVIDER [ double precision, tc_transition_matrix, (mo_num, mo_num,N_state
write(*,'(100(F16.10,X))')-dm_tmp(:,i) write(*,'(100(F16.10,X))')-dm_tmp(:,i)
enddo enddo
! call non_hrmt_diag_split_degen( mo_num, dm_tmp& ! call non_hrmt_diag_split_degen( mo_num, dm_tmp&
call non_hrmt_fock_mat( mo_num, dm_tmp& ! call non_hrmt_fock_mat( mo_num, dm_tmp&
! call non_hrmt_bieig( mo_num, dm_tmp& call non_hrmt_bieig( mo_num, dm_tmp&
, natorb_tc_leigvec_mo, natorb_tc_reigvec_mo& , natorb_tc_leigvec_mo, natorb_tc_reigvec_mo&
, n_real, natorb_tc_eigval ) , n_real, natorb_tc_eigval )
double precision :: accu double precision :: accu

6
src/tc_keywords/EZFIO.cfg
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@ -94,12 +94,6 @@ doc: Maximum number of SCF iterations
interface: ezfio,provider,ocaml interface: ezfio,provider,ocaml
default: 500 default: 500
[max_ov_tc_scf]
type: logical
doc: If |true|, the TC-SCF is done with a kind of maximum overlap with RHF MOs
interface: ezfio,provider,ocaml
default: True
[selection_tc] [selection_tc]
type: integer type: integer
doc: if +1: only positive is selected, -1: only negative is selected, :0 both positive and negative doc: if +1: only positive is selected, -1: only negative is selected, :0 both positive and negative

8
src/tc_scf/routines_rotates.irp.f
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@ -59,10 +59,10 @@ subroutine routine_save_rotated_mos(thr_deg,good_angles)
! compute the overlap between the left and rescaled right ! compute the overlap between the left and rescaled right
call build_s_matrix(ao_num,mo_num,mo_r_coef_new,mo_r_coef_new,ao_overlap,s_mat) call build_s_matrix(ao_num,mo_num,mo_r_coef_new,mo_r_coef_new,ao_overlap,s_mat)
call give_degen(fock_diag,mo_num,thr_deg,list_degen,n_degen_list) call give_degen(fock_diag,mo_num,thr_deg,list_degen,n_degen_list)
!print*,'fock_matrix_mo' print*,'fock_matrix_mo'
!do i = 1, mo_num do i = 1, mo_num
! print*,i,fock_diag(i),angle_left_right(i) print*,i,fock_diag(i),angle_left_right(i)
!enddo enddo
do i = 1, n_degen_list do i = 1, n_degen_list
ifirst = list_degen(1,i) ifirst = list_degen(1,i)