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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-07-20 17:53:25 +02:00
This commit is contained in:
AbdAmmar 2024-01-18 12:10:49 +01:00
parent 8534b5c104
commit ba73d91fd3
4 changed files with 109 additions and 11 deletions

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@ -1,11 +1,13 @@
! ---
BEGIN_PROVIDER [ double precision, env_expo , (nucl_num) ]
&BEGIN_PROVIDER [ double precision, env_coef, (nucl_num) ]
BEGIN_PROVIDER [double precision, env_expo, (nucl_num)]
&BEGIN_PROVIDER [double precision, env_coef, (nucl_num)]
BEGIN_DOC
! parameters of the 1-body Jastrow
!
! parameters of the env of the 2e-Jastrow
!
END_DOC
implicit none

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@ -0,0 +1,56 @@
! ---
program deb_Aos
implicit none
my_grid_becke = .True.
PROVIDE tc_grid1_a tc_grid1_r
my_n_pt_r_grid = tc_grid1_r
my_n_pt_a_grid = tc_grid1_a
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
if(tc_integ_type .eq. "numeric") then
my_extra_grid_becke = .True.
PROVIDE tc_grid2_a tc_grid2_r
my_n_pt_r_extra_grid = tc_grid2_r
my_n_pt_a_extra_grid = tc_grid2_a
touch my_extra_grid_becke my_n_pt_r_extra_grid my_n_pt_a_extra_grid
endif
call print_aos()
end
! ---
subroutine print_aos()
implicit none
integer :: i, ipoint
double precision :: r(3)
double precision :: ao_val, ao_der(3), ao_lap
PROVIDE final_grid_points aos_in_r_array aos_grad_in_r_array aos_lapl_in_r_array
do ipoint = 1, n_points_final_grid
r(:) = final_grid_points(:,ipoint)
print*, r
enddo
do ipoint = 1, n_points_final_grid
r(:) = final_grid_points(:,ipoint)
do i = 1, ao_num
ao_val = aos_in_r_array (i,ipoint)
ao_der(:) = aos_grad_in_r_array(i,ipoint,:)
ao_lap = aos_lapl_in_r_array(1,i,ipoint) + aos_lapl_in_r_array(2,i,ipoint) + aos_lapl_in_r_array(3,i,ipoint)
write(*, '(5(f15.7, 3X))') ao_val, ao_der, ao_lap
enddo
enddo
return
end
! ---

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@ -71,6 +71,8 @@ END_PROVIDER
implicit none
integer :: ipoint, i, j, p
integer :: ierr
logical :: exists
double precision :: x, y, z, dx, dy, dz, d2
double precision :: a, c, g, tmp_x, tmp_y, tmp_z
double precision :: time0, time1
@ -116,15 +118,15 @@ END_PROVIDER
a = j1e_expo(p,j)
g = c * a * dexp(-a*d2)
tmp_x = tmp_x - g * dx
tmp_y = tmp_y - g * dy
tmp_z = tmp_z - g * dz
tmp_x = tmp_x + g * dx
tmp_y = tmp_y + g * dy
tmp_z = tmp_z + g * dz
enddo
enddo
j1e_gradx(ipoint) = 2.d0 * tmp_x
j1e_grady(ipoint) = 2.d0 * tmp_y
j1e_gradz(ipoint) = 2.d0 * tmp_z
j1e_gradx(ipoint) = -2.d0 * tmp_x
j1e_grady(ipoint) = -2.d0 * tmp_y
j1e_gradz(ipoint) = -2.d0 * tmp_z
enddo
elseif(j1e_type .eq. "Charge_Harmonizer") then
@ -173,8 +175,38 @@ END_PROVIDER
allocate(coef_fit(ao_num))
call get_j1e_coef_fit_ao(ao_num, coef_fit)
call ezfio_set_jastrow_j1e_coef_ao(coef_fit)
if(mpi_master) then
call ezfio_has_jastrow_j1e_coef_ao(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'
call MPI_BCAST(coef_fit, ao_num, MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
stop 'Unable to read j1e_coef_ao with MPI'
endif
IRP_ENDIF
if(exists) then
if(mpi_master) then
write(6,'(A)') '.. >>>>> [ IO READ: j1e_coef_ao ] <<<<< ..'
call ezfio_get_jastrow_j1e_coef_ao(coef_fit)
IRP_IF MPI
call MPI_BCAST(coef_fit, ao_num, MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
stop 'Unable to read j1e_coef_ao with MPI'
endif
IRP_ENDIF
endif
else
call get_j1e_coef_fit_ao(ao_num, coef_fit)
call ezfio_set_jastrow_j1e_coef_ao(coef_fit)
endif
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &

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@ -9,16 +9,21 @@ subroutine get_j1e_coef_fit_ao(dim_fit, coef_fit)
integer :: i, ipoint
double precision :: g
double precision :: t0, t1
double precision, allocatable :: A(:,:), b(:), A_inv(:,:)
double precision, allocatable :: Pa(:,:), Pb(:,:), Pt(:,:)
double precision, allocatable :: u1e_tmp(:)
PROVIDE j1e_type
PROVIDE int2_u2e_ao
PROVIDE elec_alpha_num elec_beta_num elec_num
PROVIDE mo_coef
PROVIDE ao_overlap
call wall_time(t0)
print*, ' PROVIDING the representation of 1e-Jastrow in AOs ... '
! --- --- ---
! get u1e(r)
@ -94,6 +99,9 @@ subroutine get_j1e_coef_fit_ao(dim_fit, coef_fit)
deallocate(A_inv, b)
call wall_time(t1)
print*, ' END after (min) ', (t1-t0)/60.d0
return
end