mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-08-30 12:43:40 +02:00
307 lines
8.0 KiB
Fortran
307 lines
8.0 KiB
Fortran
|
|
! ---
|
|
|
|
BEGIN_PROVIDER [double precision, j1e_val, (n_points_final_grid)]
|
|
|
|
implicit none
|
|
integer :: ipoint, i, j, p
|
|
double precision :: x, y, z, dx, dy, dz, d2
|
|
double precision :: a, c, tmp
|
|
double precision :: time0, time1
|
|
|
|
PROVIDE j1e_type
|
|
|
|
call wall_time(time0)
|
|
print*, ' providing j1e_val ...'
|
|
|
|
if(j1e_type .eq. "None") then
|
|
|
|
j1e_val = 0.d0
|
|
|
|
elseif(j1e_type .eq. "Gauss") then
|
|
|
|
! \sum_{A} \sum_p c_{p_A} \exp(-\alpha_{p_A} (r - R_A)^2)
|
|
|
|
PROVIDE j1e_size j1e_coef j1e_expo
|
|
|
|
do ipoint = 1, n_points_final_grid
|
|
|
|
x = final_grid_points(1,ipoint)
|
|
y = final_grid_points(2,ipoint)
|
|
z = final_grid_points(3,ipoint)
|
|
|
|
tmp = 0.d0
|
|
do j = 1, nucl_num
|
|
|
|
dx = x - nucl_coord(j,1)
|
|
dy = y - nucl_coord(j,2)
|
|
dz = z - nucl_coord(j,3)
|
|
d2 = dx*dx + dy*dy + dz*dz
|
|
|
|
do p = 1, j1e_size
|
|
|
|
c = j1e_coef(p,j)
|
|
a = j1e_expo(p,j)
|
|
|
|
tmp = tmp + c * dexp(-a*d2)
|
|
enddo
|
|
enddo
|
|
|
|
j1e_val(ipoint) = tmp
|
|
enddo
|
|
|
|
else
|
|
|
|
print *, ' Error in j1e_val: Unknown j1e_type = ', j1e_type
|
|
stop
|
|
|
|
endif
|
|
|
|
call wall_time(time1)
|
|
print*, ' Wall time for j1e_val (min) = ', (time1 - time0) / 60.d0
|
|
call print_memory_usage()
|
|
|
|
END_PROVIDER
|
|
|
|
! ---
|
|
|
|
BEGIN_PROVIDER [double precision, j1e_gradx, (n_points_final_grid)]
|
|
&BEGIN_PROVIDER [double precision, j1e_grady, (n_points_final_grid)]
|
|
&BEGIN_PROVIDER [double precision, j1e_gradz, (n_points_final_grid)]
|
|
|
|
implicit none
|
|
integer :: ipoint, i, j, ij, 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 :: cx, cy, cz
|
|
double precision :: time0, time1
|
|
double precision, allocatable :: Pa(:,:), Pb(:,:), Pt(:,:)
|
|
double precision, allocatable :: coef_fit2(:,:)
|
|
|
|
PROVIDE j1e_type
|
|
|
|
call wall_time(time0)
|
|
print*, ' providing j1e_grad ...'
|
|
|
|
if(j1e_type .eq. "None") then
|
|
|
|
j1e_gradx = 0.d0
|
|
j1e_grady = 0.d0
|
|
j1e_gradz = 0.d0
|
|
|
|
elseif(j1e_type .eq. "Gauss") then
|
|
|
|
! - \sum_{A} (r - R_A) \sum_p c_{p_A} \exp(-\alpha_{p_A} (r - R_A)^2)
|
|
|
|
PROVIDE j1e_size j1e_coef j1e_expo
|
|
|
|
do ipoint = 1, n_points_final_grid
|
|
|
|
x = final_grid_points(1,ipoint)
|
|
y = final_grid_points(2,ipoint)
|
|
z = final_grid_points(3,ipoint)
|
|
|
|
tmp_x = 0.d0
|
|
tmp_y = 0.d0
|
|
tmp_z = 0.d0
|
|
do j = 1, nucl_num
|
|
|
|
dx = x - nucl_coord(j,1)
|
|
dy = y - nucl_coord(j,2)
|
|
dz = z - nucl_coord(j,3)
|
|
d2 = dx*dx + dy*dy + dz*dz
|
|
|
|
do p = 1, j1e_size
|
|
|
|
c = j1e_coef(p,j)
|
|
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
|
|
enddo
|
|
enddo
|
|
|
|
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
|
|
|
|
! -[(N-1)/2N] x \sum_{\mu,\nu} P_{\mu,\nu} \int dr2 [\grad_r1 J_2e(r1,r2)] \phi_\mu(r2) \phi_nu(r2)
|
|
|
|
PROVIDE elec_alpha_num elec_beta_num elec_num
|
|
PROVIDE mo_coef
|
|
PROVIDE int2_grad1_u2e_ao
|
|
|
|
allocate(Pa(ao_num,ao_num), Pb(ao_num,ao_num), Pt(ao_num,ao_num))
|
|
|
|
call dgemm( 'N', 'T', ao_num, ao_num, elec_alpha_num, 1.d0 &
|
|
, mo_coef, size(mo_coef, 1), mo_coef, size(mo_coef, 1) &
|
|
, 0.d0, Pa, size(Pa, 1))
|
|
|
|
if(elec_alpha_num .eq. elec_beta_num) then
|
|
Pb = Pa
|
|
else
|
|
call dgemm( 'N', 'T', ao_num, ao_num, elec_beta_num, 1.d0 &
|
|
, mo_coef, size(mo_coef, 1), mo_coef, size(mo_coef, 1) &
|
|
, 0.d0, Pb, size(Pb, 1))
|
|
endif
|
|
Pt = Pa + Pb
|
|
|
|
g = -0.5d0 * (dble(elec_num) - 1.d0) / dble(elec_num)
|
|
|
|
call dgemv("T", ao_num*ao_num, n_points_final_grid, g, int2_grad1_u2e_ao(1,1,1,1), ao_num*ao_num, Pt, 1, 0.d0, j1e_gradx, 1)
|
|
call dgemv("T", ao_num*ao_num, n_points_final_grid, g, int2_grad1_u2e_ao(1,1,1,2), ao_num*ao_num, Pt, 1, 0.d0, j1e_grady, 1)
|
|
call dgemv("T", ao_num*ao_num, n_points_final_grid, g, int2_grad1_u2e_ao(1,1,1,3), ao_num*ao_num, Pt, 1, 0.d0, j1e_gradz, 1)
|
|
|
|
FREE int2_grad1_u2e_ao
|
|
|
|
deallocate(Pa, Pb, Pt)
|
|
|
|
elseif(j1e_type .eq. "Charge_Harmonizer_AO") then
|
|
|
|
! \grad_1 \sum_{\eta,\beta} C_{\eta,\beta} \chi_{\eta} \chi_{\beta}
|
|
! where
|
|
! \chi_{\eta} are the AOs
|
|
! C_{\eta,\beta} are fitted to mimic (j1e_type .eq. "Charge_Harmonizer")
|
|
!
|
|
! The - sign is in the parameters C_{\eta,\beta}
|
|
|
|
PROVIDE aos_grad_in_r_array
|
|
|
|
allocate(coef_fit2(ao_num,ao_num))
|
|
|
|
if(mpi_master) then
|
|
call ezfio_has_jastrow_j1e_coef_ao2(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_fit2, (ao_num*ao_num), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
|
|
if (ierr /= MPI_SUCCESS) then
|
|
stop 'Unable to read j1e_coef_ao2 with MPI'
|
|
endif
|
|
IRP_ENDIF
|
|
if(exists) then
|
|
if(mpi_master) then
|
|
write(6,'(A)') '.. >>>>> [ IO READ: j1e_coef_ao2 ] <<<<< ..'
|
|
call ezfio_get_jastrow_j1e_coef_ao2(coef_fit2)
|
|
IRP_IF MPI
|
|
call MPI_BCAST(coef_fit2, (ao_num*ao_num), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
|
|
if (ierr /= MPI_SUCCESS) then
|
|
stop 'Unable to read j1e_coef_ao2 with MPI'
|
|
endif
|
|
IRP_ENDIF
|
|
endif
|
|
else
|
|
call get_j1e_coef_fit_ao2(ao_num, coef_fit2)
|
|
call ezfio_set_jastrow_j1e_coef_ao2(coef_fit2)
|
|
endif
|
|
|
|
!$OMP PARALLEL &
|
|
!$OMP DEFAULT (NONE) &
|
|
!$OMP PRIVATE (i, j, ipoint, c) &
|
|
!$OMP SHARED (n_points_final_grid, ao_num, &
|
|
!$OMP aos_grad_in_r_array, coef_fit2, &
|
|
!$OMP aos_in_r_array, j1e_gradx, j1e_grady, j1e_gradz)
|
|
!$OMP DO SCHEDULE (static)
|
|
do ipoint = 1, n_points_final_grid
|
|
|
|
j1e_gradx(ipoint) = 0.d0
|
|
j1e_grady(ipoint) = 0.d0
|
|
j1e_gradz(ipoint) = 0.d0
|
|
|
|
do i = 1, ao_num
|
|
do j = 1, ao_num
|
|
c = coef_fit2(j,i)
|
|
|
|
j1e_gradx(ipoint) += c * (aos_in_r_array(i,ipoint) * aos_grad_in_r_array(j,ipoint,1) + aos_grad_in_r_array(i,ipoint,1) * aos_in_r_array(j,ipoint))
|
|
j1e_grady(ipoint) += c * (aos_in_r_array(i,ipoint) * aos_grad_in_r_array(j,ipoint,2) + aos_grad_in_r_array(i,ipoint,2) * aos_in_r_array(j,ipoint))
|
|
j1e_gradz(ipoint) += c * (aos_in_r_array(i,ipoint) * aos_grad_in_r_array(j,ipoint,3) + aos_grad_in_r_array(i,ipoint,3) * aos_in_r_array(j,ipoint))
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$OMP END DO
|
|
!$OMP END PARALLEL
|
|
|
|
deallocate(coef_fit2)
|
|
|
|
else
|
|
|
|
print *, ' Error in j1e_grad: Unknown j1e_type = ', j1e_type
|
|
stop
|
|
|
|
endif
|
|
|
|
call wall_time(time1)
|
|
print*, ' Wall time for j1e_grad (min) = ', (time1 - time0) / 60.d0
|
|
call print_memory_usage()
|
|
|
|
END_PROVIDER
|
|
|
|
! ---
|
|
|
|
BEGIN_PROVIDER [double precision, j1e_lapl, (n_points_final_grid)]
|
|
|
|
implicit none
|
|
integer :: ipoint, i, j, p
|
|
double precision :: x, y, z, dx, dy, dz, d2
|
|
double precision :: a, c, g, tmp
|
|
|
|
if(j1e_type .eq. "None") then
|
|
|
|
j1e_lapl = 0.d0
|
|
|
|
elseif(j1e_type .eq. "Gauss") then
|
|
|
|
! - \sum_{A} (r - R_A) \sum_p c_{p_A} \exp(-\alpha_{p_A} (r - R_A)^2)
|
|
|
|
PROVIDE j1e_size j1e_coef j1e_expo
|
|
|
|
do ipoint = 1, n_points_final_grid
|
|
|
|
x = final_grid_points(1,ipoint)
|
|
y = final_grid_points(2,ipoint)
|
|
z = final_grid_points(3,ipoint)
|
|
|
|
tmp = 0.d0
|
|
do j = 1, nucl_num
|
|
|
|
dx = x - nucl_coord(j,1)
|
|
dy = y - nucl_coord(j,2)
|
|
dz = z - nucl_coord(j,3)
|
|
d2 = dx*dx + dy*dy + dz*dz
|
|
|
|
do p = 1, j1e_size
|
|
|
|
c = j1e_coef(p,j)
|
|
a = j1e_expo(p,j)
|
|
g = c * a * dexp(-a*d2)
|
|
|
|
tmp = tmp + (2.d0 * a * d2 - 3.d0) * g
|
|
enddo
|
|
enddo
|
|
|
|
j1e_lapl(ipoint) = tmp
|
|
enddo
|
|
|
|
else
|
|
|
|
print *, ' Error in j1e_lapl: Unknown j1e_type = ', j1e_type
|
|
stop
|
|
|
|
endif
|
|
|
|
END_PROVIDER
|
|
|
|
! ---
|
|
|