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8.2 KiB
8.2 KiB
Providers
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
Gradient/hessian
Orbital optimization
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
Orbital localization
Gradient
Core MOs
!:tangle my_providers.irp.f
BEGIN_PROVIDER [ double precision, my_gradient_loc_core, (n_mo_dim_core) ]
&BEGIN_PROVIDER [ double precision, my_CC_loc_core ]
implicit none
BEGIN_DOC
! - Gradient of the MO localization with respect to the MO rotations for the core MOs
! - Maximal element of the gradient in absolute value
END_DOC
double precision :: norm_grad
!PROVIDE something ?
call gradient_localization(n_mo_dim_core, dim_list_core_orb, list_core, my_gradient_loc_core, my_CC_loc_core , norm_grad)
END_PROVIDER
Active MOs
!:tangle my_providers.irp.f
BEGIN_PROVIDER [ double precision, my_gradient_loc_act, (n_mo_dim_act) ]
&BEGIN_PROVIDER [ double precision, my_CC_loc_act ]
implicit none
BEGIN_DOC
! - Gradient of the MO localization with respect to the MO rotations for the active MOs
! - Maximal element of the gradient in absolute value
END_DOC
double precision :: norm_grad
!PROVIDE something ?
call gradient_localization(n_mo_dim_act, dim_list_act_orb, list_act, my_gradient_loc_act, my_CC_loc_act , norm_grad)
END_PROVIDER
Inactive MOs
:tangle my_providers.irp.f
BEGIN_PROVIDER [ double precision, my_gradient_loc_inact, (n_mo_dim_inact) ]
&BEGIN_PROVIDER [ double precision, my_CC_loc_inact ]
implicit none
BEGIN_DOC
! - Gradient of the MO localization with respect to the MO rotations for the inactive MOs
! - Maximal element of the gradient in absolute value
END_DOC
double precision :: norm_grad
!PROVIDE something ?
call gradient_localization(n_mo_dim_inact, dim_list_inact_orb, list_inact, my_gradient_loc_inact, my_CC_loc_inact , norm_grad)
END_PROVIDER
Virtual MOs
!:tangle my_providers.irp.f
BEGIN_PROVIDER [ double precision, my_gradient_loc_virt, (n_mo_dim_virt) ]
&BEGIN_PROVIDER [ double precision, my_CC_loc_virt ]
implicit none
BEGIN_DOC
! - Gradient of the MO localization with respect to the MO rotations for the virtual MOs
! - Maximal element of the gradient in absolute value
END_DOC
double precision :: norm_grad
!PROVIDE something ?
call gradient_localization(n_mo_dim_virt, dim_list_virt_orb, list_virt, my_gradient_loc_virt, my_CC_loc_virt , norm_grad)
END_PROVIDER
Hessian
Core MOs
!:tangle my_providers.irp.f
BEGIN_PROVIDER [ double precision, my_hessian_loc_core, (n_mo_dim_core) ]
implicit none
BEGIN_DOC
! - Hessian of the MO localization with respect to the MO rotations for the core MOs
END_DOC
!PROVIDE something ?
call hessian_localization(n_mo_dim_core, dim_list_core_orb, list_core, my_hessian_loc_core)
END_PROVIDER
Active MOs
!:tangle my_providers.irp.f
BEGIN_PROVIDER [ double precision, my_hessian_loc_act, (n_mo_dim_act) ]
implicit none
BEGIN_DOC
! - Hessian of the MO localization with respect to the MO rotations for the active MOs
END_DOC
!PROVIDE something ?
call hessian_localization(n_mo_dim_act, dim_list_act_orb, list_act, my_hessian_loc_act)
END_PROVIDER
Inactive MOs
!:tangle my_providers.irp.f
BEGIN_PROVIDER [ double precision, my_hessian_loc_inact, (n_mo_dim_inact) ]
implicit none
BEGIN_DOC
! - Hessian of the MO localization with respect to the MO rotations for the inactive MOs
END_DOC
!PROVIDE something ?
call hessian_localization(n_mo_dim_inact, dim_list_inact_orb, list_inact, my_hessian_loc_inact)
END_PROVIDER
Virtual MOs
!:tangle my_providers.irp.f
BEGIN_PROVIDER [ double precision, my_hessian_loc_virt, (n_mo_dim_virt) ]
implicit none
BEGIN_DOC
! - Hessian of the MO localization with respect to the MO rotations for the virtual MOs
END_DOC
!PROVIDE something ?
call hessian_localization(n_mo_dim_virt, dim_list_virt_orb, list_virt, my_hessian_loc_virt)
END_PROVIDER