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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable

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eginer 2023-06-29 18:32:27 +02:00
commit 4e1191c536
15 changed files with 35 additions and 35 deletions
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4
src/mo_optimization/debug_gradient_list_opt.irp.f
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@ -35,14 +35,14 @@ program debug_gradient_list
! Definition of n
n = m*(m-1)/2
PROVIDE mo_two_e_integrals_in_map ! Vérifier pour suppression
PROVIDE mo_two_e_integrals_in_map ! Verifier pour suppression
! Allocation
allocate(v_grad(n), v_grad2(n))
! Calculation
call diagonalize_ci ! Vérifier pour suppression
call diagonalize_ci ! Verifier pour suppression
! Gradient
call gradient_list_opt(n,m,list_act,v_grad,max_elem,norm)

4
src/mo_optimization/debug_gradient_opt.irp.f
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@ -34,14 +34,14 @@ program debug_gradient
! Definition of n
n = mo_num*(mo_num-1)/2
PROVIDE mo_two_e_integrals_in_map ! Vérifier pour suppression
PROVIDE mo_two_e_integrals_in_map ! Check for suppression
! Allocation
allocate(v_grad(n), v_grad2(n))
! Calculation
call diagonalize_ci ! Vérifier pour suppression
call diagonalize_ci
! Gradient
call first_gradient_opt(n,v_grad)

2
src/mo_optimization/debug_hessian_list_opt.irp.f
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@ -49,7 +49,7 @@ program debug_hessian_list_opt
! Definition of n
n = m*(m-1)/2
PROVIDE mo_two_e_integrals_in_map ! Vérifier pour suppression
PROVIDE mo_two_e_integrals_in_map
! Hessian
if (optimization_method == 'full') then

2
src/mo_optimization/debug_hessian_opt.irp.f
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@ -40,7 +40,7 @@ program debug_hessian
! Definition of n
n = mo_num*(mo_num-1)/2
PROVIDE mo_two_e_integrals_in_map ! Vérifier pour suppression
PROVIDE mo_two_e_integrals_in_map
! Allocation
allocate(H(n,n),H2(n,n))

2
src/mol_properties/multi_s_dipole_moment.irp.f
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@ -13,7 +13,7 @@
! matrix as a expectation value
! \begin{align*}
! <\Psi_n|x| \Psi_m > = \sum_p \gamma_{pp}^{nm} < \phi_p | x | \phi_p >
! + \sum_{pq, p \neq q} \gamma_{pq}^{nm} < \phi_p | x | \phi_q > + < \Psi_m | \sum_A Z_A R_A | \Psi_n >
! + \sum_{pq, p \neq q} \gamma_{pq}^{nm} < \phi_p |x | \phi_q > + < \Psi_m | \sum_A Z_A R_A | \Psi_n >
! \end{align*}

12
src/mol_properties/print_properties.irp.f
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@ -13,7 +13,7 @@ subroutine print_dipole_moment
implicit none
BEGIN_DOC
! To print the dipole moment ||<\Psi_i|µ|\Psi_i>|| and its x,y,z components
! To print the dipole moment ||<\Psi_i|\mu|\Psi_i>|| and its x,y,z components
END_DOC
integer :: istate
@ -33,7 +33,7 @@ subroutine print_dipole_moment
print*,'# Dipoles:'
print*,'=============================================='
print*,' Dipole moments (au)'
print*,' State X Y Z ||µ||'
print*,' State X Y Z ||MU||'
do istate = 1, N_states
write(*,'(I5,4(F12.6))') (istate-1), d_x(istate), d_y(istate), d_z(istate), d(istate)
@ -42,7 +42,7 @@ subroutine print_dipole_moment
! Debye
print*,''
print*,' Dipole moments (D)'
print*,' State X Y Z ||µ||'
print*,' State X Y Z ||MU||'
do istate = 1, N_states
write(*,'(I5,4(F12.6))') (istate-1), d_x(istate)*au_to_D, d_y(istate)*au_to_D, d_z(istate)*au_to_D, d(istate)*au_to_D
@ -70,7 +70,7 @@ subroutine print_transition_dipole_moment
implicit none
BEGIN_DOC
! To print the transition dipole moment ||<\Psi_i|µ|\Psi_j>|| and its components along x, y and z
! To print the transition dipole moment ||<\Psi_i|\mu|\Psi_j>|| and its components along x, y and z
END_DOC
integer :: istate,jstate, n_states_print
@ -84,7 +84,7 @@ subroutine print_transition_dipole_moment
print*,'# Transition dipoles:'
print*,'=============================================='
print*,' Transition dipole moments (au)'
write(*,'(A89)') ' # Transition X Y Z ||µ|| Dip. str. Osc. str.'
write(*,'(A89)') ' # Transition X Y Z ||MU|| Dip. str. Osc. str.'
if (print_all_transitions) then
n_states_print = N_states
@ -106,7 +106,7 @@ subroutine print_transition_dipole_moment
print*,''
print*,' Transition dipole moments (D)'
write(*,'(A89)') ' # Transition X Y Z ||µ|| Dip. str. Osc. str.'
write(*,'(A89)') ' # Transition X Y Z ||MU|| Dip. str. Osc. str.'
do jstate = 1, n_states_print !N_states
do istate = jstate + 1, N_states

8
src/tc_bi_ortho/dressing_vectors_lr.irp.f
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@ -38,9 +38,9 @@ subroutine get_delta_bitc_right(psidet, psicoef, ndet, Nint, delta)
do i = 1, ndet
do j = 1, ndet
! < I | Htilde | J >
! < I |Htilde | J >
call htilde_mu_mat_bi_ortho_slow(psidet(1,1,i), psidet(1,1,j), Nint, htc_mono, htc_twoe, htc_three, htc_tot)
! < I | H | J >
! < I |H | J >
call hmat_bi_ortho(psidet(1,1,i), psidet(1,1,j), Nint, h_mono, h_twoe, h_tot)
delta_mat = htc_tot - h_tot
@ -87,7 +87,7 @@ subroutine get_htc_bitc_right(psidet, psicoef, ndet, Nint, delta)
do i = 1, ndet
do j = 1, ndet
! < I | Htilde | J >
! < I |Htilde | J >
call htilde_mu_mat_bi_ortho_slow(psidet(1,1,i), psidet(1,1,j), Nint, htc_mono, htc_twoe, htc_three, htc_tot)
delta(i) = delta(i) + psicoef(j) * htc_tot
@ -141,7 +141,7 @@ subroutine get_h_bitc_right(psidet, psicoef, ndet, Nint, delta)
do i = 1, ndet
do j = 1, ndet
! < I | H | J >
! < I |H | J >
call hmat_bi_ortho(psidet(1,1,i), psidet(1,1,j), Nint, h_mono, h_twoe, h_tot)
delta(i) = delta(i) + psicoef(j) * h_tot

6
src/tc_bi_ortho/h_biortho.irp.f
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@ -5,7 +5,7 @@ subroutine hmat_bi_ortho(key_j, key_i, Nint, hmono, htwoe, htot)
BEGIN_DOC
!
! < key_j | H | key_i > where | key_j > is developed on the LEFT basis and | key_i > is developed on the RIGHT basis
! < key_j |H | key_i > where | key_j > is developed on the LEFT basis and | key_i > is developed on the RIGHT basis
!
END_DOC
@ -111,7 +111,7 @@ subroutine single_hmat_bi_ortho(Nint, key_j, key_i, hmono, htwoe)
BEGIN_DOC
!
! < key_j | H | key_i > for single excitation
! < key_j |H | key_i > for single excitation
!
END_DOC
@ -185,7 +185,7 @@ subroutine double_hmat_bi_ortho(Nint, key_j, key_i, hmono, htwoe)
BEGIN_DOC
!
! < key_j | H | key_i> for double excitation
! < key_j |H | key_i> for double excitation
!
END_DOC

4
src/tc_bi_ortho/slater_tc_3e_slow.irp.f
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@ -93,7 +93,7 @@ end
subroutine single_htilde_three_body_ints_bi_ort_slow(Nint, key_j, key_i, hthree)
BEGIN_DOC
! <key_j | H_tilde | key_i> for single excitation ONLY FOR THREE-BODY TERMS WITH BI ORTHONORMAL ORBITALS
! <key_j |H_tilde | key_i> for single excitation ONLY FOR THREE-BODY TERMS WITH BI ORTHONORMAL ORBITALS
!!
!! WARNING !!
!
@ -188,7 +188,7 @@ end
subroutine double_htilde_three_body_ints_bi_ort_slow(Nint, key_j, key_i, hthree)
BEGIN_DOC
! <key_j | H_tilde | key_i> for double excitation ONLY FOR THREE-BODY TERMS WITH BI ORTHONORMAL ORBITALS
! <key_j |H_tilde | key_i> for double excitation ONLY FOR THREE-BODY TERMS WITH BI ORTHONORMAL ORBITALS
!!
!! WARNING !!
!

6
src/tc_bi_ortho/slater_tc_opt.irp.f
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@ -36,7 +36,7 @@ subroutine htilde_mu_mat_opt_bi_ortho_tot(key_j, key_i, Nint, htot)
implicit none
BEGIN_DOC
!
! <key_j | H_tilde | key_i> where |key_j> is developed on the LEFT basis and |key_i> is developed on the RIGHT basis
! <key_j |H_tilde | key_i> where |key_j> is developed on the LEFT basis and |key_i> is developed on the RIGHT basis
!!
! Returns the total matrix element
!! WARNING !!
@ -55,7 +55,7 @@ end
subroutine htilde_mu_mat_opt_bi_ortho(key_j, key_i, Nint, hmono, htwoe, hthree, htot)
BEGIN_DOC
!
! <key_j | H_tilde | key_i> where |key_j> is developed on the LEFT basis and |key_i> is developed on the RIGHT basis
! <key_j |H_tilde | key_i> where |key_j> is developed on the LEFT basis and |key_i> is developed on the RIGHT basis
!!
! Returns the detail of the matrix element in terms of single, two and three electron contribution.
!! WARNING !!
@ -100,7 +100,7 @@ subroutine htilde_mu_mat_opt_bi_ortho_no_3e(key_j, key_i, Nint, htot)
BEGIN_DOC
!
! <key_j | H_tilde | key_i> where |key_j> is developed on the LEFT basis and |key_i> is developed on the RIGHT basis
! <key_j |H_tilde | key_i> where |key_j> is developed on the LEFT basis and |key_i> is developed on the RIGHT basis
!!
! Returns the detail of the matrix element WITHOUT ANY CONTRIBUTION FROM THE THREE ELECTRON TERMS
!! WARNING !!

4
src/tc_bi_ortho/slater_tc_opt_double.irp.f
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@ -2,7 +2,7 @@
subroutine double_htilde_mu_mat_fock_bi_ortho(Nint, key_j, key_i, hmono, htwoe, hthree, htot)
BEGIN_DOC
! <key_j | H_tilde | key_i> for double excitation ONLY FOR ONE- AND TWO-BODY TERMS
! <key_j |H_tilde | key_i> for double excitation ONLY FOR ONE- AND TWO-BODY TERMS
!!
!! WARNING !!
!
@ -430,7 +430,7 @@ end
subroutine double_htilde_mu_mat_fock_bi_ortho_no_3e(Nint, key_j, key_i, htot)
BEGIN_DOC
! <key_j | H_tilde | key_i> for double excitation ONLY FOR ONE- AND TWO-BODY TERMS
! <key_j |H_tilde | key_i> for double excitation ONLY FOR ONE- AND TWO-BODY TERMS
!!
!! WARNING !!
!

4
src/tc_bi_ortho/slater_tc_opt_single.irp.f
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@ -2,7 +2,7 @@
subroutine single_htilde_mu_mat_fock_bi_ortho (Nint, key_j, key_i, hmono, htwoe, hthree, htot)
BEGIN_DOC
! <key_j | H_tilde | key_i> for single excitation ONLY FOR ONE- AND TWO-BODY TERMS
! <key_j |H_tilde | key_i> for single excitation ONLY FOR ONE- AND TWO-BODY TERMS
!!
!! WARNING !!
!
@ -464,7 +464,7 @@ END_PROVIDER
subroutine single_htilde_mu_mat_fock_bi_ortho_no_3e(Nint, key_j, key_i, htot)
BEGIN_DOC
! <key_j | H_tilde | key_i> for single excitation ONLY FOR ONE- AND TWO-BODY TERMS
! <key_j |H_tilde | key_i> for single excitation ONLY FOR ONE- AND TWO-BODY TERMS
!!
!! WARNING !!
!

8
src/tc_bi_ortho/slater_tc_slow.irp.f
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@ -4,7 +4,7 @@
subroutine htilde_mu_mat_bi_ortho_tot_slow(key_j, key_i, Nint, htot)
BEGIN_DOC
! <key_j | H_tilde | key_i> where |key_j> is developed on the LEFT basis and |key_i> is developed on the RIGHT basis
! <key_j |H_tilde | key_i> where |key_j> is developed on the LEFT basis and |key_i> is developed on the RIGHT basis
!!
!! WARNING !!
!
@ -35,7 +35,7 @@ subroutine htilde_mu_mat_bi_ortho_slow(key_j, key_i, Nint, hmono, htwoe, hthree,
BEGIN_DOC
!
! <key_j | H_tilde | key_i> where |key_j> is developed on the LEFT basis and |key_i> is developed on the RIGHT basis
! <key_j |H_tilde | key_i> where |key_j> is developed on the LEFT basis and |key_i> is developed on the RIGHT basis
!!
! Returns the detail of the matrix element in terms of single, two and three electron contribution.
!! WARNING !!
@ -191,7 +191,7 @@ end
subroutine double_htilde_mu_mat_bi_ortho_slow(Nint, key_j, key_i, hmono, htwoe, htot)
BEGIN_DOC
! <key_j | H_tilde | key_i> for double excitation ONLY FOR ONE- AND TWO-BODY TERMS
! <key_j |H_tilde | key_i> for double excitation ONLY FOR ONE- AND TWO-BODY TERMS
!!
!! WARNING !!
!
@ -258,7 +258,7 @@ end
subroutine single_htilde_mu_mat_bi_ortho_slow(Nint, key_j, key_i, hmono, htwoe, htot)
BEGIN_DOC
! <key_j | H_tilde | key_i> for single excitation ONLY FOR ONE- AND TWO-BODY TERMS
! <key_j |H_tilde | key_i> for single excitation ONLY FOR ONE- AND TWO-BODY TERMS
!!
!! WARNING !!
!

2
src/tc_bi_ortho/tc_hmat.irp.f
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@ -21,7 +21,7 @@
!$OMP SHARED (N_det, psi_det, N_int,htilde_matrix_elmt_bi_ortho)
do i = 1, N_det
do j = 1, N_det
! < J | Htilde | I >
! < J |Htilde | I >
call htilde_mu_mat_opt_bi_ortho_tot(psi_det(1,1,j), psi_det(1,1,i), N_int, htot)
htilde_matrix_elmt_bi_ortho(j,i) = htot

2
src/utils_trust_region/algo_trust.irp.f
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@ -77,7 +77,7 @@
! ! Criterion -> step accepted or rejected
! call trust_region_is_step_cancelled(nb_iter,prev_criterion, criterion, criterion_model,rho,cancel_step)
!
! ! ### TODO ###
! !### TODO ###
! !if (cancel_step) then
! ! Cancel the previous step (mo_coef = prev_mos if you keep them...)
! !endif