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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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Anthony Scemama 2023-06-13 15:53:34 +02:00 committed by GitHub
commit 8c11909d23
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3 changed files with 4 additions and 141 deletions
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141
src/mo_optimization/my_providers.irp.f
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@ -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

2
src/utils_cc/org/phase.org
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@ -137,6 +137,7 @@ subroutine get_excitation_general(det1,det2,degree,n,list_anni,list_crea,phase,N
do j = 1, 2 do j = 1, 2
k = 1 k = 1
do i = 1, n1(j) do i = 1, n1(j)
if (k > n_anni(j)) exit
if (l1(i,j) /= list_anni(k,j)) cycle if (l1(i,j) /= list_anni(k,j)) cycle
pos_anni(k,j) = i pos_anni(k,j) = i
k = k + 1 k = k + 1
@ -147,6 +148,7 @@ subroutine get_excitation_general(det1,det2,degree,n,list_anni,list_crea,phase,N
do j = 1, 2 do j = 1, 2
k = 1 k = 1
do i = 1, n2(j) do i = 1, n2(j)
if (k > n_crea(j)) exit
if (l2(i,j) /= list_crea(k,j)) cycle if (l2(i,j) /= list_crea(k,j)) cycle
pos_crea(k,j) = i pos_crea(k,j) = i
k = k + 1 k = k + 1

2
src/utils_cc/phase.irp.f
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@ -96,6 +96,7 @@ subroutine get_excitation_general(det1,det2,degree,n,list_anni,list_crea,phase,N
do j = 1, 2 do j = 1, 2
k = 1 k = 1
do i = 1, n1(j) do i = 1, n1(j)
if (k > n_anni(j)) exit
if (l1(i,j) /= list_anni(k,j)) cycle if (l1(i,j) /= list_anni(k,j)) cycle
pos_anni(k,j) = i pos_anni(k,j) = i
k = k + 1 k = k + 1
@ -106,6 +107,7 @@ subroutine get_excitation_general(det1,det2,degree,n,list_anni,list_crea,phase,N
do j = 1, 2 do j = 1, 2
k = 1 k = 1
do i = 1, n2(j) do i = 1, n2(j)
if (k > n_crea(j)) exit
if (l2(i,j) /= list_crea(k,j)) cycle if (l2(i,j) /= list_crea(k,j)) cycle
pos_crea(k,j) = i pos_crea(k,j) = i
k = k + 1 k = k + 1