mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-06-21 20:52:28 +02:00
142 lines
3.4 KiB
Fortran
142 lines
3.4 KiB
Fortran
! Dimensions of MOs
|
|
|
|
|
|
BEGIN_PROVIDER [ integer, n_mo_dim ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Number of different pairs (i,j) of MOs we can build,
|
|
! with i>j
|
|
END_DOC
|
|
|
|
n_mo_dim = mo_num*(mo_num-1)/2
|
|
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [ integer, n_mo_dim_core ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Number of different pairs (i,j) of core MOs we can build,
|
|
! with i>j
|
|
END_DOC
|
|
|
|
n_mo_dim_core = dim_list_core_orb*(dim_list_core_orb-1)/2
|
|
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [ integer, n_mo_dim_act ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Number of different pairs (i,j) of active MOs we can build,
|
|
! with i>j
|
|
END_DOC
|
|
|
|
n_mo_dim_act = dim_list_act_orb*(dim_list_act_orb-1)/2
|
|
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [ integer, n_mo_dim_inact ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Number of different pairs (i,j) of inactive MOs we can build,
|
|
! with i>j
|
|
END_DOC
|
|
|
|
n_mo_dim_inact = dim_list_inact_orb*(dim_list_inact_orb-1)/2
|
|
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [ integer, n_mo_dim_virt ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Number of different pairs (i,j) of virtual MOs we can build,
|
|
! with i>j
|
|
END_DOC
|
|
|
|
n_mo_dim_virt = dim_list_virt_orb*(dim_list_virt_orb-1)/2
|
|
|
|
END_PROVIDER
|
|
|
|
! Energies/criterions
|
|
|
|
BEGIN_PROVIDER [ double precision, my_st_av_energy ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! State average CI energy
|
|
END_DOC
|
|
|
|
!call update_st_av_ci_energy(my_st_av_energy)
|
|
call state_average_energy(my_st_av_energy)
|
|
|
|
END_PROVIDER
|
|
|
|
! With all the MOs
|
|
|
|
BEGIN_PROVIDER [ double precision, my_gradient_opt, (n_mo_dim) ]
|
|
&BEGIN_PROVIDER [ double precision, my_CC1_opt ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! - Gradient of the energy with respect to the MO rotations, for all the MOs.
|
|
! - Maximal element of the gradient in absolute value
|
|
END_DOC
|
|
|
|
double precision :: norm_grad
|
|
|
|
PROVIDE mo_two_e_integrals_in_map
|
|
|
|
call gradient_opt(n_mo_dim, my_gradient_opt, my_CC1_opt, norm_grad)
|
|
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [ double precision, my_hessian_opt, (n_mo_dim, n_mo_dim) ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! - Gradient of the energy with respect to the MO rotations, for all the MOs.
|
|
! - Maximal element of the gradient in absolute value
|
|
END_DOC
|
|
|
|
double precision, allocatable :: h_f(:,:,:,:)
|
|
|
|
PROVIDE mo_two_e_integrals_in_map
|
|
|
|
allocate(h_f(mo_num, mo_num, mo_num, mo_num))
|
|
|
|
call hessian_list_opt(n_mo_dim, my_hessian_opt, h_f)
|
|
|
|
END_PROVIDER
|
|
|
|
! With the list of active MOs
|
|
! Can be generalized to any mo_class by changing the list/dimension
|
|
|
|
BEGIN_PROVIDER [ double precision, my_gradient_list_opt, (n_mo_dim_act) ]
|
|
&BEGIN_PROVIDER [ double precision, my_CC2_opt ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! - Gradient of the energy with respect to the MO rotations, only for the active MOs !
|
|
! - Maximal element of the gradient in absolute value
|
|
END_DOC
|
|
|
|
double precision :: norm_grad
|
|
|
|
PROVIDE mo_two_e_integrals_in_map !one_e_dm_mo two_e_dm_mo mo_one_e_integrals
|
|
|
|
call gradient_list_opt(n_mo_dim_act, dim_list_act_orb, list_act, my_gradient_list_opt, my_CC2_opt, norm_grad)
|
|
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [ double precision, my_hessian_list_opt, (n_mo_dim_act, n_mo_dim_act) ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! - Gradient of the energy with respect to the MO rotations, only for the active MOs !
|
|
! - Maximal element of the gradient in absolute value
|
|
END_DOC
|
|
|
|
double precision, allocatable :: h_f(:,:,:,:)
|
|
|
|
PROVIDE mo_two_e_integrals_in_map
|
|
|
|
allocate(h_f(dim_list_act_orb, dim_list_act_orb, dim_list_act_orb, dim_list_act_orb))
|
|
|
|
call hessian_list_opt(n_mo_dim_act, dim_list_act_orb, list_act, my_hessian_list_opt, h_f)
|
|
|
|
END_PROVIDER
|