mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-26 13:23:29 +01:00
349 lines
15 KiB
Fortran
349 lines
15 KiB
Fortran
|
|
subroutine dm_dft_alpha_beta_at_r(r,dm_a,dm_b)
|
|
implicit none
|
|
BEGIN_DOC
|
|
! input: r(1) ==> r(1) = x, r(2) = y, r(3) = z
|
|
! output : dm_a = alpha density evaluated at r(3)
|
|
! output : dm_b = beta density evaluated at r(3)
|
|
END_DOC
|
|
double precision, intent(in) :: r(3)
|
|
double precision, intent(out) :: dm_a(N_states),dm_b(N_states)
|
|
integer :: istate
|
|
double precision :: aos_array(ao_num),aos_array_bis(ao_num),u_dot_v
|
|
call give_all_aos_at_r(r,aos_array)
|
|
do istate = 1, N_states
|
|
aos_array_bis = aos_array
|
|
! alpha density
|
|
call dgemv('N',ao_num,ao_num,1.d0,one_e_dm_alpha_ao_for_dft(1,1,istate),ao_num,aos_array,1,0.d0,aos_array_bis,1)
|
|
dm_a(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
|
|
! beta density
|
|
aos_array_bis = aos_array
|
|
call dgemv('N',ao_num,ao_num,1.d0,one_e_dm_beta_ao_for_dft(1,1,istate),ao_num,aos_array,1,0.d0,aos_array_bis,1)
|
|
dm_b(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
|
|
enddo
|
|
end
|
|
|
|
|
|
subroutine dm_dft_alpha_beta_and_all_aos_at_r(r,dm_a,dm_b,aos_array)
|
|
BEGIN_DOC
|
|
! input: r(1) ==> r(1) = x, r(2) = y, r(3) = z
|
|
! output : dm_a = alpha density evaluated at r
|
|
! output : dm_b = beta density evaluated at r
|
|
! output : aos_array(i) = ao(i) evaluated at r
|
|
END_DOC
|
|
implicit none
|
|
double precision, intent(in) :: r(3)
|
|
double precision, intent(out) :: dm_a(N_states),dm_b(N_states)
|
|
double precision, intent(out) :: aos_array(ao_num)
|
|
integer :: istate
|
|
double precision :: aos_array_bis(ao_num),u_dot_v
|
|
call give_all_aos_at_r(r,aos_array)
|
|
do istate = 1, N_states
|
|
aos_array_bis = aos_array
|
|
! alpha density
|
|
call dsymv('U',ao_num,1.d0,one_e_dm_alpha_ao_for_dft(1,1,istate),size(one_e_dm_alpha_ao_for_dft,1),aos_array,1,0.d0,aos_array_bis,1)
|
|
dm_a(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
|
|
! beta density
|
|
aos_array_bis = aos_array
|
|
call dsymv('U',ao_num,1.d0,one_e_dm_beta_ao_for_dft(1,1,istate),size(one_e_dm_beta_ao_for_dft,1),aos_array,1,0.d0,aos_array_bis,1)
|
|
dm_b(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
|
|
enddo
|
|
end
|
|
|
|
|
|
|
|
subroutine density_and_grad_alpha_beta_and_all_aos_and_grad_aos_at_r(r,dm_a,dm_b, grad_dm_a, grad_dm_b, aos_array, grad_aos_array)
|
|
implicit none
|
|
BEGIN_DOC
|
|
! input:
|
|
!
|
|
! * r(1) ==> r(1) = x, r(2) = y, r(3) = z
|
|
!
|
|
! output:
|
|
!
|
|
! * dm_a = alpha density evaluated at r
|
|
! * dm_b = beta density evaluated at r
|
|
! * aos_array(i) = ao(i) evaluated at r
|
|
! * grad_dm_a(1) = X gradient of the alpha density evaluated in r
|
|
! * grad_dm_a(1) = X gradient of the beta density evaluated in r
|
|
! * grad_aos_array(1) = X gradient of the aos(i) evaluated at r
|
|
!
|
|
END_DOC
|
|
double precision, intent(in) :: r(3)
|
|
double precision, intent(out) :: dm_a(N_states),dm_b(N_states)
|
|
double precision, intent(out) :: grad_dm_a(3,N_states),grad_dm_b(3,N_states)
|
|
double precision, intent(out) :: grad_aos_array(3,ao_num)
|
|
integer :: i,j,istate
|
|
double precision :: aos_array(ao_num),aos_array_bis(ao_num),u_dot_v
|
|
double precision :: aos_grad_array(ao_num,3), aos_grad_array_bis(ao_num,3)
|
|
|
|
call give_all_aos_and_grad_at_r(r,aos_array,grad_aos_array)
|
|
do i = 1, ao_num
|
|
do j = 1, 3
|
|
aos_grad_array(i,j) = grad_aos_array(j,i)
|
|
enddo
|
|
enddo
|
|
|
|
do istate = 1, N_states
|
|
! alpha density
|
|
! aos_array_bis = \rho_ao * aos_array
|
|
call dsymv('U',ao_num,1.d0,one_e_dm_alpha_ao_for_dft(1,1,istate),size(one_e_dm_alpha_ao_for_dft,1),aos_array,1,0.d0,aos_array_bis,1)
|
|
dm_a(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
|
|
|
|
! grad_dm(1) = \sum_i aos_grad_array(i,1) * aos_array_bis(i)
|
|
grad_dm_a(1,istate) = u_dot_v(aos_grad_array(1,1),aos_array_bis,ao_num)
|
|
grad_dm_a(2,istate) = u_dot_v(aos_grad_array(1,2),aos_array_bis,ao_num)
|
|
grad_dm_a(3,istate) = u_dot_v(aos_grad_array(1,3),aos_array_bis,ao_num)
|
|
! aos_grad_array_bis = \rho_ao * aos_grad_array
|
|
|
|
! beta density
|
|
call dsymv('U',ao_num,1.d0,one_e_dm_beta_ao_for_dft(1,1,istate),size(one_e_dm_beta_ao_for_dft,1),aos_array,1,0.d0,aos_array_bis,1)
|
|
dm_b(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
|
|
|
|
! grad_dm(1) = \sum_i aos_grad_array(i,1) * aos_array_bis(i)
|
|
grad_dm_b(1,istate) = u_dot_v(aos_grad_array(1,1),aos_array_bis,ao_num)
|
|
grad_dm_b(2,istate) = u_dot_v(aos_grad_array(1,2),aos_array_bis,ao_num)
|
|
grad_dm_b(3,istate) = u_dot_v(aos_grad_array(1,3),aos_array_bis,ao_num)
|
|
! aos_grad_array_bis = \rho_ao * aos_grad_array
|
|
enddo
|
|
grad_dm_a *= 2.d0
|
|
grad_dm_b *= 2.d0
|
|
end
|
|
|
|
subroutine density_and_grad_alpha_beta(r,dm_a,dm_b, grad_dm_a, grad_dm_b)
|
|
implicit none
|
|
BEGIN_DOC
|
|
! input:
|
|
!
|
|
! * r(1) ==> r(1) = x, r(2) = y, r(3) = z
|
|
!
|
|
! output:
|
|
!
|
|
! * dm_a = alpha density evaluated at r
|
|
! * dm_b = beta density evaluated at r
|
|
! * grad_dm_a(1) = X gradient of the alpha density evaluated in r
|
|
! * grad_dm_a(1) = X gradient of the beta density evaluated in r
|
|
!
|
|
END_DOC
|
|
double precision, intent(in) :: r(3)
|
|
double precision, intent(out) :: dm_a(N_states),dm_b(N_states)
|
|
double precision, intent(out) :: grad_dm_a(3,N_states),grad_dm_b(3,N_states)
|
|
double precision :: grad_aos_array(3,ao_num)
|
|
integer :: i,j,istate
|
|
double precision :: aos_array(ao_num),aos_array_bis(ao_num),u_dot_v
|
|
double precision :: aos_grad_array(ao_num,3), aos_grad_array_bis(ao_num,3)
|
|
|
|
call give_all_aos_and_grad_at_r(r,aos_array,grad_aos_array)
|
|
do i = 1, ao_num
|
|
do j = 1, 3
|
|
aos_grad_array(i,j) = grad_aos_array(j,i)
|
|
enddo
|
|
enddo
|
|
|
|
! TODO : build the vector of chi_i(r) chi_j(r) and conscequently grad_i(r) grad_j(r)
|
|
! : the same for gamma_ij and big dot product
|
|
do istate = 1, N_states
|
|
! alpha density
|
|
! aos_array_bis = \rho_ao * aos_array
|
|
call dsymv('U',ao_num,1.d0,one_e_dm_alpha_ao_for_dft(1,1,istate),size(one_e_dm_alpha_ao_for_dft,1),aos_array,1,0.d0,aos_array_bis,1)
|
|
dm_a(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
|
|
|
|
! grad_dm(1) = \sum_i aos_grad_array(i,1) * aos_array_bis(i)
|
|
grad_dm_a(1,istate) = u_dot_v(aos_grad_array(1,1),aos_array_bis,ao_num)
|
|
grad_dm_a(2,istate) = u_dot_v(aos_grad_array(1,2),aos_array_bis,ao_num)
|
|
grad_dm_a(3,istate) = u_dot_v(aos_grad_array(1,3),aos_array_bis,ao_num)
|
|
! aos_grad_array_bis = \rho_ao * aos_grad_array
|
|
|
|
! beta density
|
|
call dsymv('U',ao_num,1.d0,one_e_dm_beta_ao_for_dft(1,1,istate),size(one_e_dm_beta_ao_for_dft,1),aos_array,1,0.d0,aos_array_bis,1)
|
|
dm_b(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
|
|
|
|
! grad_dm(1) = \sum_i aos_grad_array(i,1) * aos_array_bis(i)
|
|
grad_dm_b(1,istate) = u_dot_v(aos_grad_array(1,1),aos_array_bis,ao_num)
|
|
grad_dm_b(2,istate) = u_dot_v(aos_grad_array(1,2),aos_array_bis,ao_num)
|
|
grad_dm_b(3,istate) = u_dot_v(aos_grad_array(1,3),aos_array_bis,ao_num)
|
|
! aos_grad_array_bis = \rho_ao * aos_grad_array
|
|
enddo
|
|
grad_dm_a *= 2.d0
|
|
grad_dm_b *= 2.d0
|
|
end
|
|
|
|
|
|
|
|
subroutine density_and_grad_lapl_alpha_beta_and_all_aos_and_grad_aos_at_r(r,dm_a,dm_b, grad_dm_a, grad_dm_b, lapl_dm_a, lapl_dm_b, aos_array, grad_aos_array, lapl_aos_array)
|
|
implicit none
|
|
BEGIN_DOC
|
|
! input:
|
|
!
|
|
! * r(1) ==> r(1) = x, r(2) = y, r(3) = z
|
|
!
|
|
! output:
|
|
!
|
|
! * dm_a = alpha density evaluated at r
|
|
! * dm_b = beta density evaluated at r
|
|
! * aos_array(i) = ao(i) evaluated at r
|
|
! * grad_dm_a(1) = X gradient of the alpha density evaluated in r
|
|
! * grad_dm_a(1) = X gradient of the beta density evaluated in r
|
|
! * grad_aos_array(1) = X gradient of the aos(i) evaluated at r
|
|
!
|
|
END_DOC
|
|
double precision, intent(in) :: r(3)
|
|
double precision, intent(out) :: dm_a(N_states),dm_b(N_states)
|
|
double precision, intent(out) :: grad_dm_a(3,N_states),grad_dm_b(3,N_states)
|
|
double precision, intent(out) :: lapl_dm_a(3,N_states),lapl_dm_b(3,N_states)
|
|
double precision, intent(out) :: grad_aos_array(3,ao_num)
|
|
double precision, intent(out) :: lapl_aos_array(3,ao_num)
|
|
integer :: i,j,istate
|
|
double precision :: aos_array(ao_num),aos_array_bis(ao_num),u_dot_v
|
|
double precision :: aos_grad_array(ao_num,3), aos_grad_array_bis(ao_num,3)
|
|
double precision :: aos_lapl_array(ao_num,3)
|
|
|
|
call give_all_aos_and_grad_and_lapl_at_r(r,aos_array,grad_aos_array,lapl_aos_array)
|
|
do i = 1, ao_num
|
|
do j = 1, 3
|
|
aos_grad_array(i,j) = grad_aos_array(j,i)
|
|
aos_lapl_array(i,j) = lapl_aos_array(j,i)
|
|
enddo
|
|
enddo
|
|
|
|
do istate = 1, N_states
|
|
! alpha density
|
|
! aos_array_bis = \rho_ao * aos_array
|
|
call dsymv('U',ao_num,1.d0,one_e_dm_alpha_ao_for_dft(1,1,istate),size(one_e_dm_alpha_ao_for_dft,1),aos_array,1,0.d0,aos_array_bis,1)
|
|
dm_a(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
|
|
|
|
! grad_dm(1) = \sum_i aos_grad_array(i,1) * aos_array_bis(i)
|
|
grad_dm_a(1,istate) = u_dot_v(aos_grad_array(1,1),aos_array_bis,ao_num)
|
|
grad_dm_a(2,istate) = u_dot_v(aos_grad_array(1,2),aos_array_bis,ao_num)
|
|
grad_dm_a(3,istate) = u_dot_v(aos_grad_array(1,3),aos_array_bis,ao_num)
|
|
|
|
! lapl_dm(1) = \sum_i aos_lapl_array(i,1) * aos_array_bis(i)
|
|
lapl_dm_a(1,istate) = 2.d0 * u_dot_v(aos_lapl_array(1,1),aos_array_bis,ao_num)
|
|
lapl_dm_a(2,istate) = 2.d0 * u_dot_v(aos_lapl_array(1,2),aos_array_bis,ao_num)
|
|
lapl_dm_a(3,istate) = 2.d0 * u_dot_v(aos_lapl_array(1,3),aos_array_bis,ao_num)
|
|
|
|
! aos_grad_array_bis(1) = \rho_ao * aos_grad_array(1)
|
|
call dsymv('U',ao_num,1.d0,one_e_dm_alpha_ao_for_dft(1,1,istate),size(one_e_dm_alpha_ao_for_dft,1),aos_grad_array(1,1),1,0.d0,aos_grad_array_bis(1,1),1)
|
|
call dsymv('U',ao_num,1.d0,one_e_dm_alpha_ao_for_dft(1,1,istate),size(one_e_dm_alpha_ao_for_dft,1),aos_grad_array(1,2),1,0.d0,aos_grad_array_bis(1,2),1)
|
|
call dsymv('U',ao_num,1.d0,one_e_dm_alpha_ao_for_dft(1,1,istate),size(one_e_dm_alpha_ao_for_dft,1),aos_grad_array(1,3),1,0.d0,aos_grad_array_bis(1,3),1)
|
|
! lapl_dm(1) += \sum_i aos_grad_array(i,1) * aos_grad_array_bis(i)
|
|
lapl_dm_a(1,istate) += 2.d0 * u_dot_v(aos_grad_array(1,1),aos_grad_array_bis,ao_num)
|
|
lapl_dm_a(2,istate) += 2.d0 * u_dot_v(aos_grad_array(1,2),aos_grad_array_bis,ao_num)
|
|
lapl_dm_a(3,istate) += 2.d0 * u_dot_v(aos_grad_array(1,3),aos_grad_array_bis,ao_num)
|
|
|
|
|
|
! beta density
|
|
call dsymv('U',ao_num,1.d0,one_e_dm_beta_ao_for_dft(1,1,istate),size(one_e_dm_beta_ao_for_dft,1),aos_array,1,0.d0,aos_array_bis,1)
|
|
dm_b(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
|
|
|
|
! grad_dm(1) = \sum_i aos_grad_array(i,1) * aos_array_bis(i)
|
|
grad_dm_b(1,istate) = u_dot_v(aos_grad_array(1,1),aos_array_bis,ao_num)
|
|
grad_dm_b(2,istate) = u_dot_v(aos_grad_array(1,2),aos_array_bis,ao_num)
|
|
grad_dm_b(3,istate) = u_dot_v(aos_grad_array(1,3),aos_array_bis,ao_num)
|
|
|
|
! lapl_dm(1) = \sum_i aos_lapl_array(i,1) * aos_array_bis(i)
|
|
lapl_dm_b(1,istate) = 2.d0 * u_dot_v(aos_lapl_array(1,1),aos_array_bis,ao_num)
|
|
lapl_dm_b(2,istate) = 2.d0 * u_dot_v(aos_lapl_array(1,2),aos_array_bis,ao_num)
|
|
lapl_dm_b(3,istate) = 2.d0 * u_dot_v(aos_lapl_array(1,3),aos_array_bis,ao_num)
|
|
|
|
! aos_grad_array_bis(1) = \rho_ao * aos_grad_array(1)
|
|
call dsymv('U',ao_num,1.d0,one_e_dm_alpha_ao_for_dft(1,1,istate),size(one_e_dm_alpha_ao_for_dft,1),aos_grad_array(1,1),1,0.d0,aos_grad_array_bis(1,1),1)
|
|
call dsymv('U',ao_num,1.d0,one_e_dm_alpha_ao_for_dft(1,1,istate),size(one_e_dm_alpha_ao_for_dft,1),aos_grad_array(1,2),1,0.d0,aos_grad_array_bis(1,2),1)
|
|
call dsymv('U',ao_num,1.d0,one_e_dm_alpha_ao_for_dft(1,1,istate),size(one_e_dm_alpha_ao_for_dft,1),aos_grad_array(1,3),1,0.d0,aos_grad_array_bis(1,3),1)
|
|
! lapl_dm(1) += \sum_i aos_grad_array(i,1) * aos_grad_array_bis(i)
|
|
lapl_dm_b(1,istate) += 2.d0 * u_dot_v(aos_grad_array(1,1),aos_grad_array_bis,ao_num)
|
|
lapl_dm_b(2,istate) += 2.d0 * u_dot_v(aos_grad_array(1,2),aos_grad_array_bis,ao_num)
|
|
lapl_dm_b(3,istate) += 2.d0 * u_dot_v(aos_grad_array(1,3),aos_grad_array_bis,ao_num)
|
|
enddo
|
|
grad_dm_a *= 2.d0
|
|
grad_dm_b *= 2.d0
|
|
|
|
end
|
|
|
|
|
|
|
|
|
|
subroutine dm_dft_alpha_beta_no_core_at_r(r,dm_a,dm_b)
|
|
implicit none
|
|
BEGIN_DOC
|
|
! input: r(1) ==> r(1) = x, r(2) = y, r(3) = z
|
|
! output : dm_a = alpha density evaluated at r(3) without the core orbitals
|
|
! output : dm_b = beta density evaluated at r(3) without the core orbitals
|
|
END_DOC
|
|
double precision, intent(in) :: r(3)
|
|
double precision, intent(out) :: dm_a(N_states),dm_b(N_states)
|
|
integer :: istate
|
|
double precision :: aos_array(ao_num),aos_array_bis(ao_num),u_dot_v
|
|
call give_all_aos_at_r(r,aos_array)
|
|
do istate = 1, N_states
|
|
aos_array_bis = aos_array
|
|
! alpha density
|
|
call dgemv('N',ao_num,ao_num,1.d0,one_e_dm_alpha_ao_for_dft_no_core(1,1,istate),ao_num,aos_array,1,0.d0,aos_array_bis,1)
|
|
dm_a(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
|
|
! beta density
|
|
aos_array_bis = aos_array
|
|
call dgemv('N',ao_num,ao_num,1.d0,one_e_dm_beta_ao_for_dft_no_core(1,1,istate),ao_num,aos_array,1,0.d0,aos_array_bis,1)
|
|
dm_b(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
|
|
enddo
|
|
end
|
|
|
|
subroutine dens_grad_a_b_no_core_and_aos_grad_aos_at_r(r,dm_a,dm_b, grad_dm_a, grad_dm_b, aos_array, grad_aos_array)
|
|
implicit none
|
|
BEGIN_DOC
|
|
! input:
|
|
!
|
|
! * r(1) ==> r(1) = x, r(2) = y, r(3) = z
|
|
!
|
|
! output:
|
|
!
|
|
! * dm_a = alpha density evaluated at r without the core orbitals
|
|
! * dm_b = beta density evaluated at r without the core orbitals
|
|
! * aos_array(i) = ao(i) evaluated at r without the core orbitals
|
|
! * grad_dm_a(1) = X gradient of the alpha density evaluated in r without the core orbitals
|
|
! * grad_dm_a(1) = X gradient of the beta density evaluated in r without the core orbitals
|
|
! * grad_aos_array(1) = X gradient of the aos(i) evaluated at r
|
|
!
|
|
END_DOC
|
|
double precision, intent(in) :: r(3)
|
|
double precision, intent(out) :: dm_a(N_states),dm_b(N_states)
|
|
double precision, intent(out) :: grad_dm_a(3,N_states),grad_dm_b(3,N_states)
|
|
double precision, intent(out) :: grad_aos_array(3,ao_num)
|
|
integer :: i,j,istate
|
|
double precision :: aos_array(ao_num),aos_array_bis(ao_num),u_dot_v
|
|
double precision :: aos_grad_array(ao_num,3), aos_grad_array_bis(ao_num,3)
|
|
|
|
call give_all_aos_and_grad_at_r(r,aos_array,grad_aos_array)
|
|
do i = 1, ao_num
|
|
do j = 1, 3
|
|
aos_grad_array(i,j) = grad_aos_array(j,i)
|
|
enddo
|
|
enddo
|
|
|
|
do istate = 1, N_states
|
|
! alpha density
|
|
! aos_array_bis = \rho_ao * aos_array
|
|
call dsymv('U',ao_num,1.d0,one_e_dm_alpha_ao_for_dft_no_core(1,1,istate),size(one_e_dm_alpha_ao_for_dft_no_core,1),aos_array,1,0.d0,aos_array_bis,1)
|
|
dm_a(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
|
|
|
|
! grad_dm(1) = \sum_i aos_grad_array(i,1) * aos_array_bis(i)
|
|
grad_dm_a(1,istate) = u_dot_v(aos_grad_array(1,1),aos_array_bis,ao_num)
|
|
grad_dm_a(2,istate) = u_dot_v(aos_grad_array(1,2),aos_array_bis,ao_num)
|
|
grad_dm_a(3,istate) = u_dot_v(aos_grad_array(1,3),aos_array_bis,ao_num)
|
|
! aos_grad_array_bis = \rho_ao * aos_grad_array
|
|
|
|
! beta density
|
|
call dsymv('U',ao_num,1.d0,one_e_dm_beta_ao_for_dft_no_core(1,1,istate),size(one_e_dm_beta_ao_for_dft_no_core,1),aos_array,1,0.d0,aos_array_bis,1)
|
|
dm_b(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
|
|
|
|
! grad_dm(1) = \sum_i aos_grad_array(i,1) * aos_array_bis(i)
|
|
grad_dm_b(1,istate) = u_dot_v(aos_grad_array(1,1),aos_array_bis,ao_num)
|
|
grad_dm_b(2,istate) = u_dot_v(aos_grad_array(1,2),aos_array_bis,ao_num)
|
|
grad_dm_b(3,istate) = u_dot_v(aos_grad_array(1,3),aos_array_bis,ao_num)
|
|
! aos_grad_array_bis = \rho_ao * aos_grad_array
|
|
enddo
|
|
grad_dm_a *= 2.d0
|
|
grad_dm_b *= 2.d0
|
|
end
|
|
|
|
|