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moved the point charges definition in nuclei and added the interaction between the charges and nuclei

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This commit is contained in:
eginer 2023-01-26 11:29:36 +01:00
parent af60a02919
commit c0f60753c2
11 changed files with 362 additions and 306 deletions
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23
src/ao_one_e_ints/EZFIO.cfg
View File

@ -106,26 +106,3 @@ interface: ezfio,provider,ocaml
default: 1.e-15
ezfio_name: threshold_ao
[n_pts_charge]
type: integer
doc: Number of point charges to be added to the potential
interface: ezfio
default: 0
[pts_charge_z]
type: double precision
doc: Charge associated to each point charge
interface: ezfio
size: (ao_one_e_ints.n_pts_charge)
[pts_charge_coord]
type: double precision
doc: Coordinate of each point charge.
interface: ezfio
size: (ao_one_e_ints.n_pts_charge,3)
[point_charges]
type: logical
doc: If |true|, point charges (see ao_one_e_ints/write_pt_charges.py) are added to the one-electron potential
interface: ezfio,provider,ocaml
default: False

272
src/ao_one_e_ints/point_charges.irp.f
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@ -1,272 +0,0 @@
! ---
BEGIN_PROVIDER [ integer, n_pts_charge ]
implicit none
BEGIN_DOC
! Number of point charges to be added to the potential
END_DOC
logical :: has
PROVIDE ezfio_filename
if (mpi_master) then
call ezfio_has_ao_one_e_ints_n_pts_charge(has)
if (has) then
write(6,'(A)') '.. >>>>> [ IO READ: n_pts_charge ] <<<<< ..'
call ezfio_get_ao_one_e_ints_n_pts_charge(n_pts_charge)
else
print *, 'ao_one_e_ints/n_pts_charge not found in EZFIO file'
stop 1
endif
endif
IRP_IF MPI_DEBUG
print *, irp_here, mpi_rank
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
IRP_ENDIF
IRP_IF MPI
include 'mpif.h'
integer :: ierr
call MPI_BCAST( n_pts_charge, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
stop 'Unable to read n_pts_charge with MPI'
endif
IRP_ENDIF
call write_time(6)
END_PROVIDER
BEGIN_PROVIDER [ double precision, pts_charge_z, (n_pts_charge) ]
BEGIN_DOC
! Charge associated to each point charge.
END_DOC
implicit none
logical :: exists
PROVIDE ezfio_filename
if (mpi_master) then
call ezfio_has_ao_one_e_ints_pts_charge_z(exists)
endif
IRP_IF MPI_DEBUG
print *, irp_here, mpi_rank
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
IRP_ENDIF
IRP_IF MPI
include 'mpif.h'
integer :: ierr
call MPI_BCAST(pts_charge_z, (n_pts_charge), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
stop 'Unable to read pts_charge_z with MPI'
endif
IRP_ENDIF
if (exists) then
if (mpi_master) then
write(6,'(A)') '.. >>>>> [ IO READ: pts_charge_z ] <<<<< ..'
call ezfio_get_ao_one_e_ints_pts_charge_z(pts_charge_z)
IRP_IF MPI
call MPI_BCAST(pts_charge_z, (n_pts_charge), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
stop 'Unable to read pts_charge_z with MPI'
endif
IRP_ENDIF
endif
else
integer :: i
do i = 1, n_pts_charge
pts_charge_z(i) = 0.d0
enddo
endif
print*,'Point charges '
do i = 1, n_pts_charge
print*,'i,pts_charge_z(i)',i,pts_charge_z(i)
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, pts_charge_coord, (n_pts_charge,3) ]
BEGIN_DOC
! Coordinates of each point charge.
END_DOC
implicit none
logical :: exists
PROVIDE ezfio_filename
if (mpi_master) then
call ezfio_has_ao_one_e_ints_pts_charge_coord(exists)
endif
IRP_IF MPI_DEBUG
print *, irp_here, mpi_rank
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
IRP_ENDIF
IRP_IF MPI
include 'mpif.h'
integer :: ierr
call MPI_BCAST(pts_charge_coord, (n_pts_charge), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
stop 'Unable to read pts_charge_coord with MPI'
endif
IRP_ENDIF
if (exists) then
if (mpi_master) then
double precision, allocatable :: buffer(:,:)
allocate (buffer(n_pts_charge,3))
write(6,'(A)') '.. >>>>> [ IO READ: pts_charge_coord ] <<<<< ..'
call ezfio_get_ao_one_e_ints_pts_charge_coord(buffer)
integer :: i,j
do i=1,3
do j=1,n_pts_charge
pts_charge_coord(j,i) = buffer(j,i)
enddo
enddo
deallocate(buffer)
IRP_IF MPI
call MPI_BCAST(pts_charge_coord, (n_pts_charge), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
stop 'Unable to read pts_charge_coord with MPI'
endif
IRP_ENDIF
endif
else
do i = 1, n_pts_charge
pts_charge_coord(i,:) = 0.d0
enddo
endif
print*,'Coordinates for the point charges '
do i = 1, n_pts_charge
write(*,'(I3,X,3(F16.8,X))'),i,pts_charge_coord(i,1:3)
enddo
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, ao_integrals_pt_chrg, (ao_num,ao_num)]
BEGIN_DOC
! Point charge-electron interaction, in the |AO| basis set.
!
! :math:`\langle \chi_i | -\sum_A \frac{1}{|r-R_A|} | \chi_j \rangle`
!
! These integrals also contain the pseudopotential integrals.
END_DOC
implicit none
integer :: num_A, num_B, power_A(3), power_B(3)
integer :: i, j, k, l, n_pt_in, m
double precision :: alpha, beta
double precision :: A_center(3),B_center(3),C_center(3)
double precision :: overlap_x,overlap_y,overlap_z,overlap,dx,NAI_pol_mult
ao_integrals_pt_chrg = 0.d0
! if (read_ao_integrals_pt_chrg) then
!
! call ezfio_get_ao_one_e_ints_ao_integrals_pt_chrg(ao_integrals_pt_chrg)
! print *, 'AO N-e integrals read from disk'
!
! else
! if(use_cosgtos) then
! !print *, " use_cosgtos for ao_integrals_pt_chrg ?", use_cosgtos
!
! do j = 1, ao_num
! do i = 1, ao_num
! ao_integrals_pt_chrg(i,j) = ao_integrals_pt_chrg_cosgtos(i,j)
! enddo
! enddo
!
! else
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,l,m,alpha,beta,A_center,B_center,C_center,power_A,power_B,&
!$OMP num_A,num_B,Z,c,c1,n_pt_in) &
!$OMP SHARED (ao_num,ao_prim_num,ao_expo_ordered_transp,ao_power,ao_nucl,pts_charge_coord,ao_coef_normalized_ordered_transp,nucl_coord,&
!$OMP n_pt_max_integrals,ao_integrals_pt_chrg,n_pts_charge,pts_charge_z)
n_pt_in = n_pt_max_integrals
!$OMP DO SCHEDULE (dynamic)
do j = 1, ao_num
num_A = ao_nucl(j)
power_A(1:3)= ao_power(j,1:3)
A_center(1:3) = nucl_coord(num_A,1:3)
do i = 1, ao_num
num_B = ao_nucl(i)
power_B(1:3)= ao_power(i,1:3)
B_center(1:3) = nucl_coord(num_B,1:3)
do l=1,ao_prim_num(j)
alpha = ao_expo_ordered_transp(l,j)
do m=1,ao_prim_num(i)
beta = ao_expo_ordered_transp(m,i)
double precision :: c, c1
c = 0.d0
do k = 1, n_pts_charge
double precision :: Z
Z = pts_charge_z(k)
C_center(1:3) = pts_charge_coord(k,1:3)
c1 = NAI_pol_mult( A_center, B_center, power_A, power_B &
, alpha, beta, C_center, n_pt_in )
c = c + Z * c1
enddo
ao_integrals_pt_chrg(i,j) = ao_integrals_pt_chrg(i,j) &
+ ao_coef_normalized_ordered_transp(l,j) &
* ao_coef_normalized_ordered_transp(m,i) * c
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
! endif
! IF(do_pseudo) THEN
! ao_integrals_pt_chrg += ao_pseudo_integrals
! ENDIF
! endif
! if (write_ao_integrals_pt_chrg) then
! call ezfio_set_ao_one_e_ints_ao_integrals_pt_chrg(ao_integrals_pt_chrg)
! print *, 'AO N-e integrals written to disk'
! endif
END_PROVIDER

108
src/ao_one_e_ints/pot_pt_charges.irp.f Normal file
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@ -0,0 +1,108 @@
BEGIN_PROVIDER [ double precision, ao_integrals_pt_chrg, (ao_num,ao_num)]
BEGIN_DOC
! Point charge-electron interaction, in the |AO| basis set.
!
! :math:`\langle \chi_i | -\sum_charge charge * \frac{1}{|r-R_charge|} | \chi_j \rangle`
!
! Notice the minus sign convention as it is supposed to be for electrons.
END_DOC
implicit none
integer :: num_A, num_B, power_A(3), power_B(3)
integer :: i, j, k, l, n_pt_in, m
double precision :: alpha, beta
double precision :: A_center(3),B_center(3),C_center(3)
double precision :: overlap_x,overlap_y,overlap_z,overlap,dx,NAI_pol_mult
ao_integrals_pt_chrg = 0.d0
! if (read_ao_integrals_pt_chrg) then
!
! call ezfio_get_ao_one_e_ints_ao_integrals_pt_chrg(ao_integrals_pt_chrg)
! print *, 'AO N-e integrals read from disk'
!
! else
! if(use_cosgtos) then
! !print *, " use_cosgtos for ao_integrals_pt_chrg ?", use_cosgtos
!
! do j = 1, ao_num
! do i = 1, ao_num
! ao_integrals_pt_chrg(i,j) = ao_integrals_pt_chrg_cosgtos(i,j)
! enddo
! enddo
!
! else
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,l,m,alpha,beta,A_center,B_center,C_center,power_A,power_B,&
!$OMP num_A,num_B,Z,c,c1,n_pt_in) &
!$OMP SHARED (ao_num,ao_prim_num,ao_expo_ordered_transp,ao_power,ao_nucl,pts_charge_coord,ao_coef_normalized_ordered_transp,nucl_coord,&
!$OMP n_pt_max_integrals,ao_integrals_pt_chrg,n_pts_charge,pts_charge_z)
n_pt_in = n_pt_max_integrals
!$OMP DO SCHEDULE (dynamic)
do j = 1, ao_num
num_A = ao_nucl(j)
power_A(1:3)= ao_power(j,1:3)
A_center(1:3) = nucl_coord(num_A,1:3)
do i = 1, ao_num
num_B = ao_nucl(i)
power_B(1:3)= ao_power(i,1:3)
B_center(1:3) = nucl_coord(num_B,1:3)
do l=1,ao_prim_num(j)
alpha = ao_expo_ordered_transp(l,j)
do m=1,ao_prim_num(i)
beta = ao_expo_ordered_transp(m,i)
double precision :: c, c1
c = 0.d0
do k = 1, n_pts_charge
double precision :: Z
Z = pts_charge_z(k)
C_center(1:3) = pts_charge_coord(k,1:3)
c1 = NAI_pol_mult( A_center, B_center, power_A, power_B &
, alpha, beta, C_center, n_pt_in )
c = c - Z * c1
enddo
ao_integrals_pt_chrg(i,j) = ao_integrals_pt_chrg(i,j) &
+ ao_coef_normalized_ordered_transp(l,j) &
* ao_coef_normalized_ordered_transp(m,i) * c
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
! endif
! IF(do_pseudo) THEN
! ao_integrals_pt_chrg += ao_pseudo_integrals
! ENDIF
! endif
! if (write_ao_integrals_pt_chrg) then
! call ezfio_set_ao_one_e_ints_ao_integrals_pt_chrg(ao_integrals_pt_chrg)
! print *, 'AO N-e integrals written to disk'
! endif
END_PROVIDER

2
src/cas_based_on_top/two_body_dens_rout.irp.f
View File

@ -132,7 +132,7 @@ end
subroutine give_n2_cas(r1,r2,istate,n2_psi)
implicit none
BEGIN_DOC
! returns mu(r), f_psi, n2_psi for a general cas wave function
! returns n2_psi for a general cas wave function
END_DOC
integer, intent(in) :: istate
double precision, intent(in) :: r1(3),r2(3)

10
src/cipsi_tc_bi_ortho/get_d.irp.f
View File

@ -523,10 +523,10 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat_p, mat_m, mask, h, p, s
! call get_mo_bi_ortho_tc_two_es(hfix,pfix,p1,mo_num,hij_cache(1,1),mo_integrals_map)
! call get_mo_bi_ortho_tc_two_es(hfix,pfix,p2,mo_num,hij_cache(1,2),mo_integrals_map)
do mm = 1, mo_num
hji_cache(mm,1) = mo_bi_ortho_tc_two_e(pfix,p1,mm,hfix)
hji_cache(mm,2) = mo_bi_ortho_tc_two_e(pfix,p2,mm,hfix)
hij_cache(mm,1) = mo_bi_ortho_tc_two_e(mm,hfix,pfix,p1)
hij_cache(mm,2) = mo_bi_ortho_tc_two_e(mm,hfix,pfix,p2)
hji_cache(mm,1) = mo_bi_ortho_tc_two_e(pfix,p1,mm,hfix)
hji_cache(mm,2) = mo_bi_ortho_tc_two_e(pfix,p2,mm,hfix)
enddo
putj = p1
do puti = 1, mo_num !HOT
@ -800,7 +800,7 @@ subroutine get_d0(gen, phasemask, bannedOrb, banned, mat_p, mat_m, mask, h, p, s
if(bannedOrb(p1, 1)) cycle
! call get_mo_bi_ortho_tc_two_es(p1,h2,h1,mo_num,hij_cache1,mo_integrals_map)
do mm =1, mo_num
hij_cache1(mm) = mo_bi_ortho_tc_two_e(mm,p1,h2,h1)
hji_cache1(mm) = mo_bi_ortho_tc_two_e(mm,p1,h2,h1)
hji_cache1(mm) = mo_bi_ortho_tc_two_e(h2,h1,mm,p1)
enddo
do p2=1, mo_num
@ -811,8 +811,8 @@ subroutine get_d0(gen, phasemask, bannedOrb, banned, mat_p, mat_m, mask, h, p, s
call apply_particles(mask, 1,p1,2,p2, det, ok, N_int)
! call i_h_j(gen, det, N_int, hij)
!!! GUESS ON THE ORDER
call htilde_mu_mat_opt_bi_ortho_no_3e(det,gen,N_int, hij)
call htilde_mu_mat_opt_bi_ortho_no_3e(gen,det,N_int, hji)
call htilde_mu_mat_opt_bi_ortho_no_3e(det,gen,N_int, hji)
call htilde_mu_mat_opt_bi_ortho_no_3e(gen,det,N_int, hij)
else
! print*,'ELSE '
phase = get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2, N_int)

6
src/cipsi_tc_bi_ortho/selection.irp.f
View File

@ -807,11 +807,17 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
print*,'-- bad '
print*,psi_h_alpha_tmp,alpha_h_psi_tmp
print*,'-- details good'
double precision :: accu_1, accu_2
accu_1 = 0.d0
accu_2 = 0.d0
do iii = 1, N_det
call get_excitation_degree( psi_det(1,1,iii), det, degree, N_int)
call htilde_mu_mat_bi_ortho_tot(psi_det(1,1,iii), det, N_int, i_h_alpha)
call htilde_mu_mat_bi_ortho_tot(det, psi_det(1,1,iii), N_int, alpha_h_i)
print*,iii,degree,i_h_alpha,alpha_h_i
accu_1 += i_h_alpha
accu_2 += alpha_h_i
print*,accu_1,accu_2
enddo
! if(dabs(psi_h_alpha*alpha_h_psi).gt.1.d-10)then

7
src/cipsi_tc_bi_ortho/stochastic_cipsi.irp.f
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@ -44,9 +44,10 @@ subroutine run_stochastic_cipsi
pt2_data % overlap= 0.d0
pt2_data % variance = huge(1.e0)
if (s2_eig) then
call make_s2_eigenfunction
endif
!!!! WARNING !!!! SEEMS TO BE PROBLEM WTH make_s2_eigenfunction !!!! THE DETERMINANTS CAN APPEAR TWICE IN THE WFT DURING SELECTION
! if (s2_eig) then
! call make_s2_eigenfunction
! endif
print_pt2 = .False.
call diagonalize_CI_tc_bi_ortho(ndet, E_tc,norm,pt2_data,print_pt2)
! call routine_save_right

24
src/nuclei/EZFIO.cfg
View File

@ -37,3 +37,27 @@ type: logical
doc: If true, the calculation uses periodic boundary conditions
interface: ezfio, provider, ocaml
default: false
[n_pts_charge]
type: integer
doc: Number of point charges to be added to the potential
interface: ezfio
default: 0
[pts_charge_z]
type: double precision
doc: Charge associated to each point charge
interface: ezfio
size: (nuclei.n_pts_charge)
[pts_charge_coord]
type: double precision
doc: Coordinate of each point charge.
interface: ezfio
size: (nuclei.n_pts_charge,3)
[point_charges]
type: logical
doc: If |true|, point charges (see nuclei/write_pt_charges.py) are added to the one-electron potential
interface: ezfio,provider,ocaml
default: False

3
src/nuclei/nuclei.irp.f
View File

@ -205,6 +205,9 @@ BEGIN_PROVIDER [ double precision, nuclear_repulsion ]
enddo
enddo
nuclear_repulsion *= 0.5d0
if(point_charges)then
nuclear_repulsion += pt_chrg_nuclei_repulsion + pt_chrg_repulsion
endif
end if
call write_time(6)

209
src/nuclei/point_charges.irp.f Normal file
View File

@ -0,0 +1,209 @@
! ---
BEGIN_PROVIDER [ integer, n_pts_charge ]
implicit none
BEGIN_DOC
! Number of point charges to be added to the potential
END_DOC
logical :: has
PROVIDE ezfio_filename
if (mpi_master) then
call ezfio_has_nuclei_n_pts_charge(has)
if (has) then
write(6,'(A)') '.. >>>>> [ IO READ: n_pts_charge ] <<<<< ..'
call ezfio_get_nuclei_n_pts_charge(n_pts_charge)
else
print *, 'nuclei/n_pts_charge not found in EZFIO file'
stop 1
endif
endif
IRP_IF MPI_DEBUG
print *, irp_here, mpi_rank
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
IRP_ENDIF
IRP_IF MPI
include 'mpif.h'
integer :: ierr
call MPI_BCAST( n_pts_charge, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
stop 'Unable to read n_pts_charge with MPI'
endif
IRP_ENDIF
call write_time(6)
END_PROVIDER
BEGIN_PROVIDER [ double precision, pts_charge_z, (n_pts_charge) ]
BEGIN_DOC
! Charge associated to each point charge.
END_DOC
implicit none
logical :: exists
PROVIDE ezfio_filename
if (mpi_master) then
call ezfio_has_nuclei_pts_charge_z(exists)
endif
IRP_IF MPI_DEBUG
print *, irp_here, mpi_rank
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
IRP_ENDIF
IRP_IF MPI
include 'mpif.h'
integer :: ierr
call MPI_BCAST(pts_charge_z, (n_pts_charge), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
stop 'Unable to read pts_charge_z with MPI'
endif
IRP_ENDIF
if (exists) then
if (mpi_master) then
write(6,'(A)') '.. >>>>> [ IO READ: pts_charge_z ] <<<<< ..'
call ezfio_get_nuclei_pts_charge_z(pts_charge_z)
IRP_IF MPI
call MPI_BCAST(pts_charge_z, (n_pts_charge), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
stop 'Unable to read pts_charge_z with MPI'
endif
IRP_ENDIF
endif
else
integer :: i
do i = 1, n_pts_charge
pts_charge_z(i) = 0.d0
enddo
endif
print*,'Point charges '
do i = 1, n_pts_charge
print*,'i,pts_charge_z(i)',i,pts_charge_z(i)
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, pts_charge_coord, (n_pts_charge,3) ]
BEGIN_DOC
! Coordinates of each point charge.
END_DOC
implicit none
logical :: exists
PROVIDE ezfio_filename
if (mpi_master) then
call ezfio_has_nuclei_pts_charge_coord(exists)
endif
IRP_IF MPI_DEBUG
print *, irp_here, mpi_rank
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
IRP_ENDIF
IRP_IF MPI
include 'mpif.h'
integer :: ierr
call MPI_BCAST(pts_charge_coord, (n_pts_charge), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
stop 'Unable to read pts_charge_coord with MPI'
endif
IRP_ENDIF
if (exists) then
if (mpi_master) then
double precision, allocatable :: buffer(:,:)
allocate (buffer(n_pts_charge,3))
write(6,'(A)') '.. >>>>> [ IO READ: pts_charge_coord ] <<<<< ..'
call ezfio_get_nuclei_pts_charge_coord(buffer)
integer :: i,j
do i=1,3
do j=1,n_pts_charge
pts_charge_coord(j,i) = buffer(j,i)
enddo
enddo
deallocate(buffer)
IRP_IF MPI
call MPI_BCAST(pts_charge_coord, (n_pts_charge), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
stop 'Unable to read pts_charge_coord with MPI'
endif
IRP_ENDIF
endif
else
do i = 1, n_pts_charge
pts_charge_coord(i,:) = 0.d0
enddo
endif
print*,'Coordinates for the point charges '
do i = 1, n_pts_charge
write(*,'(I3,X,3(F16.8,X))'),i,pts_charge_coord(i,1:3)
enddo
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, pt_chrg_repulsion]
implicit none
BEGIN_DOC
! repulsion between the point charges
END_DOC
integer :: i,j
double precision :: Z_A, z_B,A_center(3), B_center(3), dist
pt_chrg_repulsion = 0.d0
do i = 1, n_pts_charge
Z_A = pts_charge_z(i)
A_center(1:3) = pts_charge_coord(i,1:3)
do j = i+1, n_pts_charge
Z_B = pts_charge_z(j)
B_center(1:3) = pts_charge_coord(j,1:3)
dist = (A_center(1)-B_center(1))**2 + (A_center(2)-B_center(2))**2 + (A_center(3)-B_center(3))**2
dist = dsqrt(dist)
pt_chrg_repulsion += Z_A*Z_B/dist
enddo
enddo
print*,'Repulsion of point charges '
print*,'pt_chrg_repulsion = ',pt_chrg_repulsion
END_PROVIDER
BEGIN_PROVIDER [ double precision, pt_chrg_nuclei_repulsion]
implicit none
BEGIN_DOC
! repulsion between the point charges and the nuclei
END_DOC
integer :: i,j
double precision :: Z_A, z_B,A_center(3), B_center(3), dist
pt_chrg_nuclei_repulsion = 0.d0
do i = 1, n_pts_charge
Z_A = pts_charge_z(i)
A_center(1:3) = pts_charge_coord(i,1:3)
do j = 1, nucl_num
Z_B = nucl_charge(j)
B_center(1:3) = nucl_coord(j,1:3)
dist = (A_center(1)-B_center(1))**2 + (A_center(2)-B_center(2))**2 + (A_center(3)-B_center(3))**2
dist = dsqrt(dist)
pt_chrg_nuclei_repulsion += Z_A*Z_B/dist
enddo
enddo
print*,'Repulsion between point charges and nuclei'
print*,'pt_chrg_nuclei_repulsion = ',pt_chrg_nuclei_repulsion
END_PROVIDER

4
src/ao_one_e_ints/write_pt_charges.py → src/nuclei/write_pt_charges.py
View File

@ -13,11 +13,11 @@ def zip_in_ezfio(ezfio,tmp):
cmdzip="gzip -c "+tmp+" > "+tmpzip
os.system(cmdzip)
os.system("rm "+tmp)
cmdmv="mv "+tmpzip+" "+EZFIO+"/ao_one_e_ints/"+tmpzip
cmdmv="mv "+tmpzip+" "+EZFIO+"/nuclei/"+tmpzip
os.system(cmdmv)
def mv_in_ezfio(ezfio,tmp):
cmdmv="mv "+tmp+" "+EZFIO+"/ao_one_e_ints/"+tmp
cmdmv="mv "+tmp+" "+EZFIO+"/nuclei/"+tmp
os.system(cmdmv)