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Merge pull request #296 from Ydrnan/dev-fix
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fix bug in get_excitation_general
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@ -1,141 +0,0 @@
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! Dimensions of MOs
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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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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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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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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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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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! Energies/criterions
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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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! With all the MOs
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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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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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! 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_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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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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@ -137,6 +137,7 @@ subroutine get_excitation_general(det1,det2,degree,n,list_anni,list_crea,phase,N
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do j = 1, 2
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k = 1
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do i = 1, n1(j)
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if (k > n_anni(j)) exit
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if (l1(i,j) /= list_anni(k,j)) cycle
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pos_anni(k,j) = i
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k = k + 1
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@ -147,6 +148,7 @@ subroutine get_excitation_general(det1,det2,degree,n,list_anni,list_crea,phase,N
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do j = 1, 2
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k = 1
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do i = 1, n2(j)
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if (k > n_crea(j)) exit
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if (l2(i,j) /= list_crea(k,j)) cycle
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pos_crea(k,j) = i
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k = k + 1
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@ -96,6 +96,7 @@ subroutine get_excitation_general(det1,det2,degree,n,list_anni,list_crea,phase,N
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do j = 1, 2
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k = 1
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do i = 1, n1(j)
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if (k > n_anni(j)) exit
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if (l1(i,j) /= list_anni(k,j)) cycle
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pos_anni(k,j) = i
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k = k + 1
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@ -106,6 +107,7 @@ subroutine get_excitation_general(det1,det2,degree,n,list_anni,list_crea,phase,N
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do j = 1, 2
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k = 1
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do i = 1, n2(j)
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if (k > n_crea(j)) exit
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if (l2(i,j) /= list_crea(k,j)) cycle
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pos_crea(k,j) = i
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k = k + 1
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