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added some stuffs for foboscf

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This commit is contained in:
Emmanuel Giner 2021-04-08 20:37:17 +02:00
parent 1935cc845e
commit 4a6f7a3a92
6 changed files with 118 additions and 11 deletions
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8
src/bitmask/modify_bitmasks.irp.f
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@ -143,10 +143,10 @@ subroutine print_generators_bitmasks_holes
key_tmp(j,1) = generators_bitmask(j,1,i)
key_tmp(j,2) = generators_bitmask(j,2,i)
enddo
print*,''
print*,'index hole = ',i
call print_det(key_tmp,N_int)
print*,''
! print*,''
! print*,'index hole = ',i
! call print_det(key_tmp,N_int)
! print*,''
enddo
deallocate(key_tmp)

8
src/cas_based_on_top/example.irp.f
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@ -5,6 +5,7 @@ subroutine write_on_top_in_real_space
! This routines is a simple example of how to plot the on-top pair density on a simple 1D grid
END_DOC
double precision :: zmax,dz,r(3),on_top_in_r,total_density,zcenter,dist
double precision :: core_dens, inact_dens,act_dens(2,1)
integer :: nz,i,istate
character*(128) :: output
@ -15,7 +16,7 @@ subroutine write_on_top_in_real_space
i_unit_output = getUnitAndOpen(output,'w')
zmax = 2.0d0
zmax = 5.0d0
print*,'nucl_coord(1,3) = ',nucl_coord(1,3)
print*,'nucl_coord(2,3) = ',nucl_coord(2,3)
dist = dabs(nucl_coord(1,3) - nucl_coord(2,3))
@ -29,13 +30,14 @@ subroutine write_on_top_in_real_space
r(3) = zcenter -zmax * 0.5d0
print*,'r(3) = ',r(3)
istate = 1
write(i_unit_output,*)" z, on-top(z), n(z) "
do i = 1, nz
call give_on_top_in_r_one_state(r,istate,on_top_in_r)
call give_cas_density_in_r(r,total_density)
call give_cas_density_in_r(core_dens,inact_dens,act_dens,total_density,r)
write(i_unit_output,*)r(3),on_top_in_r,total_density
r(3) += dz
enddo
end

56
src/dft_utils_in_r/dm_in_r_routines.irp.f
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@ -110,6 +110,62 @@ end
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
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)

7
src/scf_utils/EZFIO.cfg
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@ -51,3 +51,10 @@ doc: If true, leave untouched all the orbitals defined as core and optimize all
interface: ezfio,provider,ocaml
default: False
[no_oa_or_av_opt]
type: logical
doc: If true, you set to zero all Fock elements between the orbital set to active and all the other orbitals
interface: ezfio,provider,ocaml
default: False

21
src/scf_utils/diagonalize_fock.irp.f
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@ -31,6 +31,27 @@ BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_mo, (ao_num,mo_num)
enddo
enddo
endif
if(no_oa_or_av_opt)then
do i = 1, n_act_orb
iorb = list_act(i)
do j = 1, n_inact_orb
jorb = list_inact(j)
F(iorb,jorb) = 0.d0
F(jorb,iorb) = 0.d0
enddo
do j = 1, n_virt_orb
jorb = list_virt(j)
F(iorb,jorb) = 0.d0
F(jorb,iorb) = 0.d0
enddo
do j = 1, n_core_orb
jorb = list_core(j)
F(iorb,jorb) = 0.d0
F(jorb,iorb) = 0.d0
enddo
enddo
endif
! Insert level shift here
do i = elec_beta_num+1, elec_alpha_num

21
src/scf_utils/fock_matrix.irp.f
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@ -92,6 +92,27 @@
enddo
endif
if(no_oa_or_av_opt)then
do i = 1, n_act_orb
iorb = list_act(i)
do j = 1, n_inact_orb
jorb = list_inact(j)
Fock_matrix_mo(iorb,jorb) = 0.d0
Fock_matrix_mo(jorb,iorb) = 0.d0
enddo
do j = 1, n_virt_orb
jorb = list_virt(j)
Fock_matrix_mo(iorb,jorb) = 0.d0
Fock_matrix_mo(jorb,iorb) = 0.d0
enddo
do j = 1, n_core_orb
jorb = list_core(j)
Fock_matrix_mo(iorb,jorb) = 0.d0
Fock_matrix_mo(jorb,iorb) = 0.d0
enddo
enddo
endif
END_PROVIDER