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rm src/ao_one_e_ints/point_charges.irp.f

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eginer 2023-01-27 18:15:32 +01:00
parent a6411cb42a
commit 55750974cd
2 changed files with 1 additions and 273 deletions
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2
external/qp2-dependencies vendored

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Subproject commit 242151e03d1d6bf042387226431d82d35845686a
Subproject commit 90ee61f5041c7c94a0c605625a264860292813a0

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src/ao_one_e_ints/point_charges.irp.f
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! ---
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