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added some stuffs for foboscf
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@ -143,10 +143,10 @@ subroutine print_generators_bitmasks_holes
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key_tmp(j,1) = generators_bitmask(j,1,i)
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key_tmp(j,2) = generators_bitmask(j,2,i)
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enddo
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print*,''
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print*,'index hole = ',i
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call print_det(key_tmp,N_int)
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print*,''
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! print*,''
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! print*,'index hole = ',i
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! call print_det(key_tmp,N_int)
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! print*,''
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enddo
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deallocate(key_tmp)
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@ -5,37 +5,39 @@ subroutine write_on_top_in_real_space
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! This routines is a simple example of how to plot the on-top pair density on a simple 1D grid
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END_DOC
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double precision :: zmax,dz,r(3),on_top_in_r,total_density,zcenter,dist
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double precision :: core_dens, inact_dens,act_dens(2,1)
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integer :: nz,i,istate
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character*(128) :: output
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integer :: i_unit_output,getUnitAndOpen
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PROVIDE ezfio_filename
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output=trim(ezfio_filename)//'.on_top'
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print*,'output = ',trim(output)
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print*,'output = ',trim(output)
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i_unit_output = getUnitAndOpen(output,'w')
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zmax = 2.0d0
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zmax = 5.0d0
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print*,'nucl_coord(1,3) = ',nucl_coord(1,3)
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print*,'nucl_coord(2,3) = ',nucl_coord(2,3)
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dist = dabs(nucl_coord(1,3) - nucl_coord(2,3))
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zmax += dist
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zmax += dist
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zcenter = (nucl_coord(1,3) + nucl_coord(2,3))*0.5d0
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print*,'zcenter = ',zcenter
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print*,'zmax = ',zmax
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nz = 1000
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dz = zmax / dble(nz)
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r(:) = 0.d0
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r(3) = zcenter -zmax * 0.5d0
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r(:) = 0.d0
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r(3) = zcenter -zmax * 0.5d0
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print*,'r(3) = ',r(3)
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istate = 1
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write(i_unit_output,*)" z, on-top(z), n(z) "
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do i = 1, nz
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call give_on_top_in_r_one_state(r,istate,on_top_in_r)
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call give_cas_density_in_r(r,total_density)
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call give_cas_density_in_r(core_dens,inact_dens,act_dens,total_density,r)
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write(i_unit_output,*)r(3),on_top_in_r,total_density
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r(3) += dz
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enddo
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end
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@ -110,6 +110,62 @@ end
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grad_dm_b *= 2.d0
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end
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subroutine density_and_grad_alpha_beta(r,dm_a,dm_b, grad_dm_a, grad_dm_b)
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implicit none
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BEGIN_DOC
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! input:
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!
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! * r(1) ==> r(1) = x, r(2) = y, r(3) = z
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!
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! output:
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!
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! * dm_a = alpha density evaluated at r
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! * dm_b = beta density evaluated at r
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! * grad_dm_a(1) = X gradient of the alpha density evaluated in r
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! * grad_dm_a(1) = X gradient of the beta density evaluated in r
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!
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END_DOC
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double precision, intent(in) :: r(3)
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double precision, intent(out) :: dm_a(N_states),dm_b(N_states)
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double precision, intent(out) :: grad_dm_a(3,N_states),grad_dm_b(3,N_states)
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double precision :: grad_aos_array(3,ao_num)
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integer :: i,j,istate
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double precision :: aos_array(ao_num),aos_array_bis(ao_num),u_dot_v
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double precision :: aos_grad_array(ao_num,3), aos_grad_array_bis(ao_num,3)
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call give_all_aos_and_grad_at_r(r,aos_array,grad_aos_array)
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do i = 1, ao_num
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do j = 1, 3
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aos_grad_array(i,j) = grad_aos_array(j,i)
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enddo
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enddo
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do istate = 1, N_states
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! alpha density
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! aos_array_bis = \rho_ao * aos_array
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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)
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dm_a(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
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! grad_dm(1) = \sum_i aos_grad_array(i,1) * aos_array_bis(i)
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grad_dm_a(1,istate) = u_dot_v(aos_grad_array(1,1),aos_array_bis,ao_num)
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grad_dm_a(2,istate) = u_dot_v(aos_grad_array(1,2),aos_array_bis,ao_num)
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grad_dm_a(3,istate) = u_dot_v(aos_grad_array(1,3),aos_array_bis,ao_num)
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! aos_grad_array_bis = \rho_ao * aos_grad_array
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! beta density
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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)
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dm_b(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
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! grad_dm(1) = \sum_i aos_grad_array(i,1) * aos_array_bis(i)
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grad_dm_b(1,istate) = u_dot_v(aos_grad_array(1,1),aos_array_bis,ao_num)
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grad_dm_b(2,istate) = u_dot_v(aos_grad_array(1,2),aos_array_bis,ao_num)
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grad_dm_b(3,istate) = u_dot_v(aos_grad_array(1,3),aos_array_bis,ao_num)
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! aos_grad_array_bis = \rho_ao * aos_grad_array
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enddo
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grad_dm_a *= 2.d0
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grad_dm_b *= 2.d0
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end
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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)
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@ -51,3 +51,10 @@ doc: If true, leave untouched all the orbitals defined as core and optimize all
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interface: ezfio,provider,ocaml
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default: False
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[no_oa_or_av_opt]
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type: logical
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doc: If true, you set to zero all Fock elements between the orbital set to active and all the other orbitals
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interface: ezfio,provider,ocaml
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default: False
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@ -31,6 +31,27 @@ BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_mo, (ao_num,mo_num)
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enddo
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enddo
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endif
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if(no_oa_or_av_opt)then
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do i = 1, n_act_orb
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iorb = list_act(i)
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do j = 1, n_inact_orb
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jorb = list_inact(j)
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F(iorb,jorb) = 0.d0
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F(jorb,iorb) = 0.d0
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enddo
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do j = 1, n_virt_orb
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jorb = list_virt(j)
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F(iorb,jorb) = 0.d0
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F(jorb,iorb) = 0.d0
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enddo
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do j = 1, n_core_orb
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jorb = list_core(j)
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F(iorb,jorb) = 0.d0
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F(jorb,iorb) = 0.d0
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enddo
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enddo
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endif
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! Insert level shift here
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do i = elec_beta_num+1, elec_alpha_num
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@ -92,6 +92,27 @@
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enddo
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endif
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if(no_oa_or_av_opt)then
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do i = 1, n_act_orb
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iorb = list_act(i)
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do j = 1, n_inact_orb
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jorb = list_inact(j)
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Fock_matrix_mo(iorb,jorb) = 0.d0
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Fock_matrix_mo(jorb,iorb) = 0.d0
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enddo
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do j = 1, n_virt_orb
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jorb = list_virt(j)
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Fock_matrix_mo(iorb,jorb) = 0.d0
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Fock_matrix_mo(jorb,iorb) = 0.d0
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enddo
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do j = 1, n_core_orb
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jorb = list_core(j)
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Fock_matrix_mo(iorb,jorb) = 0.d0
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Fock_matrix_mo(jorb,iorb) = 0.d0
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enddo
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enddo
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endif
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END_PROVIDER
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