PTEROSOR/QuantumPackage
10
0
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-15 02:23:51 +01:00
Code Releases Activity

remove old stuffs

Browse Source
This commit is contained in:
Yann Damour 2023-06-13 14:24:39 +02:00
parent 2f246780eb
commit a56644a808
1 changed files with 0 additions and 141 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

141
src/mo_optimization/my_providers.irp.f
View File

@ -1,141 +0,0 @@
! 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