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Merge pull request #243 from QuantumPackage/dev-stable-pt-charges
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Dev stable pt charges
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2e82f6277c
@ -80,6 +80,10 @@ BEGIN_PROVIDER [ double precision, ao_integrals_n_e, (ao_num,ao_num)]
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IF (DO_PSEUDO) THEN
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ao_integrals_n_e += ao_pseudo_integrals
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ENDIF
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IF(point_charges) THEN
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ao_integrals_n_e += ao_integrals_pt_chrg
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ENDIF
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endif
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108
src/ao_one_e_ints/pot_pt_charges.irp.f
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108
src/ao_one_e_ints/pot_pt_charges.irp.f
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@ -0,0 +1,108 @@
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BEGIN_PROVIDER [ double precision, ao_integrals_pt_chrg, (ao_num,ao_num)]
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BEGIN_DOC
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! Point charge-electron interaction, in the |AO| basis set.
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!
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! :math:`\langle \chi_i | -\sum_charge charge * \frac{1}{|r-R_charge|} | \chi_j \rangle`
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!
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! Notice the minus sign convention as it is supposed to be for electrons.
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END_DOC
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implicit none
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integer :: num_A, num_B, power_A(3), power_B(3)
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integer :: i, j, k, l, n_pt_in, m
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double precision :: alpha, beta
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double precision :: A_center(3),B_center(3),C_center(3)
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double precision :: overlap_x,overlap_y,overlap_z,overlap,dx,NAI_pol_mult
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ao_integrals_pt_chrg = 0.d0
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! if (read_ao_integrals_pt_chrg) then
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!
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! call ezfio_get_ao_one_e_ints_ao_integrals_pt_chrg(ao_integrals_pt_chrg)
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! print *, 'AO N-e integrals read from disk'
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!
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! else
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! if(use_cosgtos) then
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! !print *, " use_cosgtos for ao_integrals_pt_chrg ?", use_cosgtos
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!
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! do j = 1, ao_num
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! do i = 1, ao_num
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! ao_integrals_pt_chrg(i,j) = ao_integrals_pt_chrg_cosgtos(i,j)
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! enddo
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! enddo
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!
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! else
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i,j,k,l,m,alpha,beta,A_center,B_center,C_center,power_A,power_B,&
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!$OMP num_A,num_B,Z,c,c1,n_pt_in) &
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!$OMP SHARED (ao_num,ao_prim_num,ao_expo_ordered_transp,ao_power,ao_nucl,pts_charge_coord,ao_coef_normalized_ordered_transp,nucl_coord,&
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!$OMP n_pt_max_integrals,ao_integrals_pt_chrg,n_pts_charge,pts_charge_z)
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n_pt_in = n_pt_max_integrals
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!$OMP DO SCHEDULE (dynamic)
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do j = 1, ao_num
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num_A = ao_nucl(j)
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power_A(1:3)= ao_power(j,1:3)
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A_center(1:3) = nucl_coord(num_A,1:3)
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do i = 1, ao_num
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num_B = ao_nucl(i)
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power_B(1:3)= ao_power(i,1:3)
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B_center(1:3) = nucl_coord(num_B,1:3)
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do l=1,ao_prim_num(j)
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alpha = ao_expo_ordered_transp(l,j)
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do m=1,ao_prim_num(i)
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beta = ao_expo_ordered_transp(m,i)
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double precision :: c, c1
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c = 0.d0
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do k = 1, n_pts_charge
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double precision :: Z
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Z = pts_charge_z(k)
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C_center(1:3) = pts_charge_coord(k,1:3)
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c1 = NAI_pol_mult( A_center, B_center, power_A, power_B &
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, alpha, beta, C_center, n_pt_in )
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c = c - Z * c1
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enddo
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ao_integrals_pt_chrg(i,j) = ao_integrals_pt_chrg(i,j) &
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+ ao_coef_normalized_ordered_transp(l,j) &
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* ao_coef_normalized_ordered_transp(m,i) * c
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enddo
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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! endif
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! IF(do_pseudo) THEN
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! ao_integrals_pt_chrg += ao_pseudo_integrals
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! ENDIF
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! endif
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! if (write_ao_integrals_pt_chrg) then
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! call ezfio_set_ao_one_e_ints_ao_integrals_pt_chrg(ao_integrals_pt_chrg)
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! print *, 'AO N-e integrals written to disk'
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! endif
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END_PROVIDER
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@ -18,6 +18,39 @@ function run() {
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}
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function run_pt_charges() {
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thresh=1.e-5
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cp ${QP_ROOT}/src/nuclei/write_pt_charges.py .
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cat > hcn.xyz << EOF
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3
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HCN molecule
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C 0.0 0.0 0.0
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H 0.0 0.0 1.064
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N 0.0 0.0 -1.156
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EOF
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cat > hcn_charges.xyz << EOF
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0.5 2.0 0.0 0.0
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0.5 -2.0 0.0 0.0
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EOF
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rm -rf hcn.ezfio
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qp create_ezfio -b def2-svp hcn.xyz
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qp run scf
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mv hcn_charges.xyz hcn.ezfio_point_charges.xyz
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python write_pt_charges.py hcn.ezfio
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qp set nuclei point_charges True
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qp run scf | tee hcn.ezfio.pt_charges.out
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energy="$(ezfio get hartree_fock energy)"
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rm -rf hcn.ezfio
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good=-92.76613324421798
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eq $energy $good $thresh
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}
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@test "point charges" {
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run_pt_charges
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}
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@test "B-B" { # 3s
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run b2_stretched.ezfio -48.9950585434279
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}
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@ -37,3 +37,27 @@ type: logical
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doc: If true, the calculation uses periodic boundary conditions
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interface: ezfio, provider, ocaml
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default: false
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[n_pts_charge]
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type: integer
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doc: Number of point charges to be added to the potential
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interface: ezfio
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default: 0
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[pts_charge_z]
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type: double precision
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doc: Charge associated to each point charge
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interface: ezfio
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size: (nuclei.n_pts_charge)
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[pts_charge_coord]
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type: double precision
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doc: Coordinate of each point charge.
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interface: ezfio
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size: (nuclei.n_pts_charge,3)
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[point_charges]
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type: logical
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doc: If |true|, point charges (see nuclei/write_pt_charges.py) are added to the one-electron potential
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interface: ezfio,provider,ocaml
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default: False
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@ -205,6 +205,9 @@ BEGIN_PROVIDER [ double precision, nuclear_repulsion ]
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enddo
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enddo
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nuclear_repulsion *= 0.5d0
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if(point_charges)then
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nuclear_repulsion += pt_chrg_nuclei_interaction + pt_chrg_interaction
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endif
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end if
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call write_time(6)
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209
src/nuclei/point_charges.irp.f
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209
src/nuclei/point_charges.irp.f
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@ -0,0 +1,209 @@
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! ---
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BEGIN_PROVIDER [ integer, n_pts_charge ]
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implicit none
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BEGIN_DOC
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! Number of point charges to be added to the potential
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END_DOC
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logical :: has
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PROVIDE ezfio_filename
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if (mpi_master) then
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call ezfio_has_nuclei_n_pts_charge(has)
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if (has) then
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write(6,'(A)') '.. >>>>> [ IO READ: n_pts_charge ] <<<<< ..'
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call ezfio_get_nuclei_n_pts_charge(n_pts_charge)
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else
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print *, 'nuclei/n_pts_charge not found in EZFIO file'
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stop 1
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endif
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endif
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IRP_IF MPI_DEBUG
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print *, irp_here, mpi_rank
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call MPI_BARRIER(MPI_COMM_WORLD, ierr)
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IRP_ENDIF
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IRP_IF MPI
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include 'mpif.h'
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integer :: ierr
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call MPI_BCAST( n_pts_charge, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
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if (ierr /= MPI_SUCCESS) then
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stop 'Unable to read n_pts_charge with MPI'
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endif
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IRP_ENDIF
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call write_time(6)
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, pts_charge_z, (n_pts_charge) ]
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BEGIN_DOC
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! Charge associated to each point charge.
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END_DOC
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implicit none
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logical :: exists
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PROVIDE ezfio_filename
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if (mpi_master) then
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call ezfio_has_nuclei_pts_charge_z(exists)
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endif
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IRP_IF MPI_DEBUG
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print *, irp_here, mpi_rank
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call MPI_BARRIER(MPI_COMM_WORLD, ierr)
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IRP_ENDIF
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IRP_IF MPI
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include 'mpif.h'
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integer :: ierr
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call MPI_BCAST(pts_charge_z, (n_pts_charge), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
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if (ierr /= MPI_SUCCESS) then
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stop 'Unable to read pts_charge_z with MPI'
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endif
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IRP_ENDIF
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if (exists) then
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if (mpi_master) then
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write(6,'(A)') '.. >>>>> [ IO READ: pts_charge_z ] <<<<< ..'
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call ezfio_get_nuclei_pts_charge_z(pts_charge_z)
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IRP_IF MPI
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call MPI_BCAST(pts_charge_z, (n_pts_charge), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
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if (ierr /= MPI_SUCCESS) then
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stop 'Unable to read pts_charge_z with MPI'
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endif
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IRP_ENDIF
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endif
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else
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integer :: i
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do i = 1, n_pts_charge
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pts_charge_z(i) = 0.d0
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enddo
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endif
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print*,'Point charges '
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do i = 1, n_pts_charge
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print*,'i,pts_charge_z(i)',i,pts_charge_z(i)
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, pts_charge_coord, (n_pts_charge,3) ]
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BEGIN_DOC
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! Coordinates of each point charge.
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END_DOC
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implicit none
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logical :: exists
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PROVIDE ezfio_filename
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if (mpi_master) then
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call ezfio_has_nuclei_pts_charge_coord(exists)
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endif
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IRP_IF MPI_DEBUG
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print *, irp_here, mpi_rank
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call MPI_BARRIER(MPI_COMM_WORLD, ierr)
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IRP_ENDIF
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IRP_IF MPI
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include 'mpif.h'
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integer :: ierr
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call MPI_BCAST(pts_charge_coord, (n_pts_charge), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
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if (ierr /= MPI_SUCCESS) then
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stop 'Unable to read pts_charge_coord with MPI'
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endif
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IRP_ENDIF
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if (exists) then
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if (mpi_master) then
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double precision, allocatable :: buffer(:,:)
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allocate (buffer(n_pts_charge,3))
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write(6,'(A)') '.. >>>>> [ IO READ: pts_charge_coord ] <<<<< ..'
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call ezfio_get_nuclei_pts_charge_coord(buffer)
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integer :: i,j
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do i=1,3
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do j=1,n_pts_charge
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pts_charge_coord(j,i) = buffer(j,i)
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enddo
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enddo
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deallocate(buffer)
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IRP_IF MPI
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call MPI_BCAST(pts_charge_coord, (n_pts_charge), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
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if (ierr /= MPI_SUCCESS) then
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stop 'Unable to read pts_charge_coord with MPI'
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endif
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IRP_ENDIF
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endif
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else
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do i = 1, n_pts_charge
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pts_charge_coord(i,:) = 0.d0
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enddo
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endif
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print*,'Coordinates for the point charges '
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do i = 1, n_pts_charge
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write(*,'(I3,X,3(F16.8,X))') i,pts_charge_coord(i,1:3)
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enddo
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [ double precision, pt_chrg_interaction]
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implicit none
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BEGIN_DOC
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! Interaction between the point charges
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END_DOC
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integer :: i,j
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double precision :: Z_A, z_B,A_center(3), B_center(3), dist
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pt_chrg_interaction = 0.d0
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do i = 1, n_pts_charge
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Z_A = pts_charge_z(i)
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A_center(1:3) = pts_charge_coord(i,1:3)
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do j = i+1, n_pts_charge
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Z_B = pts_charge_z(j)
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B_center(1:3) = pts_charge_coord(j,1:3)
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dist = (A_center(1)-B_center(1))**2 + (A_center(2)-B_center(2))**2 + (A_center(3)-B_center(3))**2
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dist = dsqrt(dist)
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pt_chrg_interaction += Z_A*Z_B/dist
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enddo
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enddo
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print*,'Interaction between the point charges '
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print*,'pt_chrg_interaction = ',pt_chrg_interaction
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, pt_chrg_nuclei_interaction]
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implicit none
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BEGIN_DOC
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! repulsion between the point charges and the nuclei
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END_DOC
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integer :: i,j
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double precision :: Z_A, z_B,A_center(3), B_center(3), dist
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pt_chrg_nuclei_interaction = 0.d0
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do i = 1, n_pts_charge
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Z_A = pts_charge_z(i)
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A_center(1:3) = pts_charge_coord(i,1:3)
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do j = 1, nucl_num
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Z_B = nucl_charge(j)
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B_center(1:3) = nucl_coord(j,1:3)
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dist = (A_center(1)-B_center(1))**2 + (A_center(2)-B_center(2))**2 + (A_center(3)-B_center(3))**2
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dist = dsqrt(dist)
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pt_chrg_nuclei_interaction += Z_A*Z_B/dist
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enddo
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enddo
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print*,'Interaction between point charges and nuclei'
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print*,'pt_chrg_nuclei_interaction = ',pt_chrg_nuclei_interaction
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END_PROVIDER
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