mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-06-26 23:22:24 +02:00
309 lines
8.2 KiB
Org Mode
309 lines
8.2 KiB
Org Mode
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* Providers
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** Dimensions of MOs
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#+BEGIN_SRC f90 :comments org :tangle my_providers.irp.f
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BEGIN_PROVIDER [ integer, n_mo_dim ]
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implicit none
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BEGIN_DOC
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! Number of different pairs (i,j) of MOs we can build,
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! with i>j
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END_DOC
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n_mo_dim = mo_num*(mo_num-1)/2
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END_PROVIDER
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#+END_SRC
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#+BEGIN_SRC f90 :comments org :tangle my_providers.irp.f
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BEGIN_PROVIDER [ integer, n_mo_dim_core ]
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implicit none
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BEGIN_DOC
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! Number of different pairs (i,j) of core MOs we can build,
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! with i>j
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END_DOC
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n_mo_dim_core = dim_list_core_orb*(dim_list_core_orb-1)/2
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END_PROVIDER
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#+END_SRC
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#+BEGIN_SRC f90 :comments org :tangle my_providers.irp.f
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BEGIN_PROVIDER [ integer, n_mo_dim_act ]
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implicit none
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BEGIN_DOC
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! Number of different pairs (i,j) of active MOs we can build,
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! with i>j
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END_DOC
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n_mo_dim_act = dim_list_act_orb*(dim_list_act_orb-1)/2
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END_PROVIDER
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#+END_SRC
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#+BEGIN_SRC f90 :comments org :tangle my_providers.irp.f
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BEGIN_PROVIDER [ integer, n_mo_dim_inact ]
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implicit none
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BEGIN_DOC
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! Number of different pairs (i,j) of inactive MOs we can build,
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! with i>j
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END_DOC
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n_mo_dim_inact = dim_list_inact_orb*(dim_list_inact_orb-1)/2
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END_PROVIDER
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#+END_SRC
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#+BEGIN_SRC f90 :comments org :tangle my_providers.irp.f
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BEGIN_PROVIDER [ integer, n_mo_dim_virt ]
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implicit none
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BEGIN_DOC
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! Number of different pairs (i,j) of virtual MOs we can build,
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! with i>j
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END_DOC
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n_mo_dim_virt = dim_list_virt_orb*(dim_list_virt_orb-1)/2
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END_PROVIDER
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#+END_SRC
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** Energies/criterions
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#+BEGIN_SRC f90 :comments org :tangle my_providers.irp.f
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BEGIN_PROVIDER [ double precision, my_st_av_energy ]
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implicit none
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BEGIN_DOC
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! State average CI energy
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END_DOC
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!call update_st_av_ci_energy(my_st_av_energy)
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call state_average_energy(my_st_av_energy)
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END_PROVIDER
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#+END_SRC
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** Gradient/hessian
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*** Orbital optimization
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**** With all the MOs
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#+BEGIN_SRC f90 :comments org :tangle my_providers.irp.f
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BEGIN_PROVIDER [ double precision, my_gradient_opt, (n_mo_dim) ]
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&BEGIN_PROVIDER [ double precision, my_CC1_opt ]
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implicit none
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BEGIN_DOC
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! - Gradient of the energy with respect to the MO rotations, for all the MOs.
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! - Maximal element of the gradient in absolute value
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END_DOC
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double precision :: norm_grad
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PROVIDE mo_two_e_integrals_in_map
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call gradient_opt(n_mo_dim, my_gradient_opt, my_CC1_opt, norm_grad)
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END_PROVIDER
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#+END_SRC
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#+BEGIN_SRC f90 :comments org :tangle my_providers.irp.f
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BEGIN_PROVIDER [ double precision, my_hessian_opt, (n_mo_dim, n_mo_dim) ]
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implicit none
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BEGIN_DOC
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! - Gradient of the energy with respect to the MO rotations, for all the MOs.
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! - Maximal element of the gradient in absolute value
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END_DOC
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double precision, allocatable :: h_f(:,:,:,:)
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PROVIDE mo_two_e_integrals_in_map
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allocate(h_f(mo_num, mo_num, mo_num, mo_num))
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call hessian_list_opt(n_mo_dim, my_hessian_opt, h_f)
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END_PROVIDER
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#+END_SRC
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**** With the list of active MOs
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Can be generalized to any mo_class by changing the list/dimension
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#+BEGIN_SRC f90 :comments org :tangle my_providers.irp.f
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BEGIN_PROVIDER [ double precision, my_gradient_list_opt, (n_mo_dim_act) ]
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&BEGIN_PROVIDER [ double precision, my_CC2_opt ]
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implicit none
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BEGIN_DOC
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! - Gradient of the energy with respect to the MO rotations, only for the active MOs !
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! - Maximal element of the gradient in absolute value
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END_DOC
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double precision :: norm_grad
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PROVIDE mo_two_e_integrals_in_map !one_e_dm_mo two_e_dm_mo mo_one_e_integrals
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call gradient_list_opt(n_mo_dim_act, dim_list_act_orb, list_act, my_gradient_list_opt, my_CC2_opt, norm_grad)
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END_PROVIDER
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#+END_SRC
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#+BEGIN_SRC f90 :comments org :tangle my_providers.irp.f
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BEGIN_PROVIDER [ double precision, my_hessian_list_opt, (n_mo_dim_act, n_mo_dim_act) ]
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implicit none
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BEGIN_DOC
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! - Gradient of the energy with respect to the MO rotations, only for the active MOs !
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! - Maximal element of the gradient in absolute value
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END_DOC
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double precision, allocatable :: h_f(:,:,:,:)
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PROVIDE mo_two_e_integrals_in_map
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allocate(h_f(dim_list_act_orb, dim_list_act_orb, dim_list_act_orb, dim_list_act_orb))
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call hessian_list_opt(n_mo_dim_act, dim_list_act_orb, list_act, my_hessian_list_opt, h_f)
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END_PROVIDER
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#+END_SRC
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*** Orbital localization
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**** Gradient
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***** Core MOs
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#+BEGIN_SRC f90 :comments org
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!:tangle my_providers.irp.f
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BEGIN_PROVIDER [ double precision, my_gradient_loc_core, (n_mo_dim_core) ]
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&BEGIN_PROVIDER [ double precision, my_CC_loc_core ]
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implicit none
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BEGIN_DOC
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! - Gradient of the MO localization with respect to the MO rotations for the core MOs
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! - Maximal element of the gradient in absolute value
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END_DOC
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double precision :: norm_grad
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!PROVIDE something ?
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call gradient_localization(n_mo_dim_core, dim_list_core_orb, list_core, my_gradient_loc_core, my_CC_loc_core , norm_grad)
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END_PROVIDER
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#+END_SRC
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***** Active MOs
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#+BEGIN_SRC f90 :comments org
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!:tangle my_providers.irp.f
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BEGIN_PROVIDER [ double precision, my_gradient_loc_act, (n_mo_dim_act) ]
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&BEGIN_PROVIDER [ double precision, my_CC_loc_act ]
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implicit none
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BEGIN_DOC
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! - Gradient of the MO localization with respect to the MO rotations for the active MOs
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! - Maximal element of the gradient in absolute value
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END_DOC
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double precision :: norm_grad
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!PROVIDE something ?
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call gradient_localization(n_mo_dim_act, dim_list_act_orb, list_act, my_gradient_loc_act, my_CC_loc_act , norm_grad)
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END_PROVIDER
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#+END_SRC
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***** Inactive MOs
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#+BEGIN_SRC f90 :comments org !
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:tangle my_providers.irp.f
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BEGIN_PROVIDER [ double precision, my_gradient_loc_inact, (n_mo_dim_inact) ]
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&BEGIN_PROVIDER [ double precision, my_CC_loc_inact ]
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implicit none
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BEGIN_DOC
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! - Gradient of the MO localization with respect to the MO rotations for the inactive MOs
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! - Maximal element of the gradient in absolute value
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END_DOC
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double precision :: norm_grad
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!PROVIDE something ?
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call gradient_localization(n_mo_dim_inact, dim_list_inact_orb, list_inact, my_gradient_loc_inact, my_CC_loc_inact , norm_grad)
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END_PROVIDER
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#+END_SRC
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***** Virtual MOs
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#+BEGIN_SRC f90 :comments org
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!:tangle my_providers.irp.f
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BEGIN_PROVIDER [ double precision, my_gradient_loc_virt, (n_mo_dim_virt) ]
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&BEGIN_PROVIDER [ double precision, my_CC_loc_virt ]
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implicit none
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BEGIN_DOC
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! - Gradient of the MO localization with respect to the MO rotations for the virtual MOs
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! - Maximal element of the gradient in absolute value
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END_DOC
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double precision :: norm_grad
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!PROVIDE something ?
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call gradient_localization(n_mo_dim_virt, dim_list_virt_orb, list_virt, my_gradient_loc_virt, my_CC_loc_virt , norm_grad)
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END_PROVIDER
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#+END_SRC
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**** Hessian
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***** Core MOs
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#+BEGIN_SRC f90 :comments org
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!:tangle my_providers.irp.f
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BEGIN_PROVIDER [ double precision, my_hessian_loc_core, (n_mo_dim_core) ]
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implicit none
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BEGIN_DOC
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! - Hessian of the MO localization with respect to the MO rotations for the core MOs
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END_DOC
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!PROVIDE something ?
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call hessian_localization(n_mo_dim_core, dim_list_core_orb, list_core, my_hessian_loc_core)
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END_PROVIDER
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#+END_SRC
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***** Active MOs
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#+BEGIN_SRC f90 :comments org
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!:tangle my_providers.irp.f
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BEGIN_PROVIDER [ double precision, my_hessian_loc_act, (n_mo_dim_act) ]
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implicit none
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BEGIN_DOC
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! - Hessian of the MO localization with respect to the MO rotations for the active MOs
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END_DOC
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!PROVIDE something ?
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call hessian_localization(n_mo_dim_act, dim_list_act_orb, list_act, my_hessian_loc_act)
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END_PROVIDER
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#+END_SRC
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***** Inactive MOs
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#+BEGIN_SRC f90 :comments org
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!:tangle my_providers.irp.f
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BEGIN_PROVIDER [ double precision, my_hessian_loc_inact, (n_mo_dim_inact) ]
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implicit none
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BEGIN_DOC
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! - Hessian of the MO localization with respect to the MO rotations for the inactive MOs
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END_DOC
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!PROVIDE something ?
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call hessian_localization(n_mo_dim_inact, dim_list_inact_orb, list_inact, my_hessian_loc_inact)
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END_PROVIDER
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#+END_SRC
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***** Virtual MOs
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#+BEGIN_SRC f90 :comments org
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!:tangle my_providers.irp.f
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BEGIN_PROVIDER [ double precision, my_hessian_loc_virt, (n_mo_dim_virt) ]
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implicit none
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BEGIN_DOC
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! - Hessian of the MO localization with respect to the MO rotations for the virtual MOs
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END_DOC
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!PROVIDE something ?
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call hessian_localization(n_mo_dim_virt, dim_list_virt_orb, list_virt, my_hessian_loc_virt)
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END_PROVIDER
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#+END_SRC
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