mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-22 12:23:43 +01:00
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
This commit is contained in:
eginer
commit
22241d5b33
@ -3,3 +3,4 @@ hamiltonian
|
||||
jastrow
|
||||
ao_tc_eff_map
|
||||
bi_ortho_mos
|
||||
trexio
|
||||
|
||||
@ -31,24 +31,63 @@ subroutine print_aos()
|
||||
integer :: i, ipoint
|
||||
double precision :: r(3)
|
||||
double precision :: ao_val, ao_der(3), ao_lap
|
||||
double precision :: mo_val, mo_der(3), mo_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
|
||||
write(1000, '(3(f15.7, 3X))') r
|
||||
enddo
|
||||
|
||||
double precision :: accu_vgl(5)
|
||||
double precision :: accu_vgl_nrm(5)
|
||||
|
||||
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
|
||||
write(111, '(5(f15.7, 3X))') ao_val, ao_der, ao_lap
|
||||
enddo
|
||||
enddo
|
||||
|
||||
do ipoint = 1, n_points_final_grid
|
||||
do i = 1, ao_num
|
||||
ao_val = aos_in_r_array_qmckl (i,ipoint)
|
||||
ao_der(:) = aos_grad_in_r_array_qmckl(i,ipoint,:)
|
||||
ao_lap = aos_lapl_in_r_array_qmckl(i,ipoint)
|
||||
write(222, '(5(f15.7, 3X))') ao_val, ao_der, ao_lap
|
||||
enddo
|
||||
enddo
|
||||
|
||||
accu_vgl = 0.d0
|
||||
accu_vgl_nrm = 0.d0
|
||||
do ipoint = 1, n_points_final_grid
|
||||
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)
|
||||
accu_vgl_nrm(1) += dabs(ao_val)
|
||||
accu_vgl_nrm(2) += dabs(ao_der(1))
|
||||
accu_vgl_nrm(3) += dabs(ao_der(2))
|
||||
accu_vgl_nrm(4) += dabs(ao_der(3))
|
||||
accu_vgl_nrm(5) += dabs(ao_lap)
|
||||
|
||||
ao_val -= aos_in_r_array_qmckl (i,ipoint)
|
||||
ao_der(:) -= aos_grad_in_r_array_qmckl(i,ipoint,:)
|
||||
ao_lap -= aos_lapl_in_r_array_qmckl(i,ipoint)
|
||||
accu_vgl(1) += dabs(ao_val)
|
||||
accu_vgl(2) += dabs(ao_der(1))
|
||||
accu_vgl(3) += dabs(ao_der(2))
|
||||
accu_vgl(4) += dabs(ao_der(3))
|
||||
accu_vgl(5) += dabs(ao_lap)
|
||||
enddo
|
||||
|
||||
enddo
|
||||
accu_vgl(:) *= 1.d0 / accu_vgl_nrm(:)
|
||||
print *, accu_vgl
|
||||
|
||||
return
|
||||
end
|
||||
|
||||
|
||||
@ -75,3 +75,107 @@ BEGIN_PROVIDER [ integer*8, qmckl_ctx_jastrow ]
|
||||
endif
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, aos_in_r_array_qmckl, (ao_num,n_points_final_grid)]
|
||||
&BEGIN_PROVIDER [ double precision, aos_grad_in_r_array_qmckl, (ao_num,n_points_final_grid,3)]
|
||||
&BEGIN_PROVIDER [ double precision, aos_lapl_in_r_array_qmckl, (ao_num, n_points_final_grid)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! AOS computed with qmckl
|
||||
END_DOC
|
||||
use qmckl
|
||||
|
||||
integer*8 :: qmckl_ctx
|
||||
integer(qmckl_exit_code) :: rc
|
||||
|
||||
qmckl_ctx = qmckl_context_create()
|
||||
|
||||
rc = qmckl_trexio_read(qmckl_ctx, trexio_file, 1_8*len(trim(trexio_filename)))
|
||||
if (rc /= QMCKL_SUCCESS) then
|
||||
print *, irp_here, 'qmckl error in read_trexio'
|
||||
rc = qmckl_check(qmckl_ctx, rc)
|
||||
stop -1
|
||||
endif
|
||||
|
||||
rc = qmckl_set_point(qmckl_ctx, 'N', n_points_final_grid*1_8, final_grid_points, n_points_final_grid*3_8)
|
||||
if (rc /= QMCKL_SUCCESS) then
|
||||
print *, irp_here, 'qmckl error in set_electron_point'
|
||||
rc = qmckl_check(qmckl_ctx, rc)
|
||||
stop -1
|
||||
endif
|
||||
|
||||
double precision, allocatable :: vgl(:,:,:)
|
||||
allocate( vgl(ao_num,5,n_points_final_grid))
|
||||
rc = qmckl_get_ao_basis_ao_vgl_inplace(qmckl_ctx, vgl, n_points_final_grid*ao_num*5_8)
|
||||
if (rc /= QMCKL_SUCCESS) then
|
||||
print *, irp_here, 'qmckl error in get_ao_vgl'
|
||||
rc = qmckl_check(qmckl_ctx, rc)
|
||||
stop -1
|
||||
endif
|
||||
|
||||
integer :: i,k
|
||||
do k=1,n_points_final_grid
|
||||
do i=1,ao_num
|
||||
aos_in_r_array_qmckl(i,k) = vgl(i,1,k)
|
||||
aos_grad_in_r_array_qmckl(i,k,1) = vgl(i,2,k)
|
||||
aos_grad_in_r_array_qmckl(i,k,2) = vgl(i,3,k)
|
||||
aos_grad_in_r_array_qmckl(i,k,3) = vgl(i,4,k)
|
||||
aos_lapl_in_r_array_qmckl(i,k) = vgl(i,5,k)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, mos_in_r_array_qmckl, (mo_num,n_points_final_grid)]
|
||||
&BEGIN_PROVIDER [ double precision, mos_grad_in_r_array_qmckl, (mo_num,n_points_final_grid,3)]
|
||||
&BEGIN_PROVIDER [ double precision, mos_lapl_in_r_array_qmckl, (mo_num, n_points_final_grid)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! moS computed with qmckl
|
||||
END_DOC
|
||||
use qmckl
|
||||
|
||||
integer*8 :: qmckl_ctx
|
||||
integer(qmckl_exit_code) :: rc
|
||||
|
||||
qmckl_ctx = qmckl_context_create()
|
||||
|
||||
rc = qmckl_trexio_read(qmckl_ctx, trexio_file, 1_8*len(trim(trexio_filename)))
|
||||
if (rc /= QMCKL_SUCCESS) then
|
||||
print *, irp_here, 'qmckl error in read_trexio'
|
||||
rc = qmckl_check(qmckl_ctx, rc)
|
||||
stop -1
|
||||
endif
|
||||
|
||||
rc = qmckl_set_point(qmckl_ctx, 'N', n_points_final_grid*1_8, final_grid_points, n_points_final_grid*3_8)
|
||||
if (rc /= QMCKL_SUCCESS) then
|
||||
print *, irp_here, 'qmckl error in set_electron_point'
|
||||
rc = qmckl_check(qmckl_ctx, rc)
|
||||
stop -1
|
||||
endif
|
||||
|
||||
double precision, allocatable :: vgl(:,:,:)
|
||||
allocate( vgl(mo_num,5,n_points_final_grid))
|
||||
rc = qmckl_get_mo_basis_mo_vgl_inplace(qmckl_ctx, vgl, n_points_final_grid*mo_num*5_8)
|
||||
if (rc /= QMCKL_SUCCESS) then
|
||||
print *, irp_here, 'qmckl error in get_mo_vgl'
|
||||
rc = qmckl_check(qmckl_ctx, rc)
|
||||
stop -1
|
||||
endif
|
||||
|
||||
integer :: i,k
|
||||
do k=1,n_points_final_grid
|
||||
do i=1,mo_num
|
||||
mos_in_r_array_qmckl(i,k) = vgl(i,1,k)
|
||||
mos_grad_in_r_array_qmckl(i,k,1) = vgl(i,2,k)
|
||||
mos_grad_in_r_array_qmckl(i,k,2) = vgl(i,3,k)
|
||||
mos_grad_in_r_array_qmckl(i,k,3) = vgl(i,4,k)
|
||||
mos_lapl_in_r_array_qmckl(i,k) = vgl(i,5,k)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
||||
@ -1,67 +1,76 @@
|
||||
double precision function ao_value(i,r)
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Returns the value of the i-th ao at point $\textbf{r}$
|
||||
END_DOC
|
||||
double precision, intent(in) :: r(3)
|
||||
integer, intent(in) :: i
|
||||
|
||||
integer :: m,num_ao
|
||||
double precision :: center_ao(3)
|
||||
double precision :: beta
|
||||
integer :: power_ao(3)
|
||||
double precision :: accu,dx,dy,dz,r2
|
||||
num_ao = ao_nucl(i)
|
||||
power_ao(1:3)= ao_power(i,1:3)
|
||||
center_ao(1:3) = nucl_coord(num_ao,1:3)
|
||||
dx = (r(1) - center_ao(1))
|
||||
dy = (r(2) - center_ao(2))
|
||||
dz = (r(3) - center_ao(3))
|
||||
r2 = dx*dx + dy*dy + dz*dz
|
||||
dx = dx**power_ao(1)
|
||||
dy = dy**power_ao(2)
|
||||
dz = dz**power_ao(3)
|
||||
! ---
|
||||
|
||||
accu = 0.d0
|
||||
do m=1,ao_prim_num(i)
|
||||
beta = ao_expo_ordered_transp(m,i)
|
||||
accu += ao_coef_normalized_ordered_transp(m,i) * dexp(-beta*r2)
|
||||
enddo
|
||||
ao_value = accu * dx * dy * dz
|
||||
double precision function ao_value(i, r)
|
||||
|
||||
BEGIN_DOC
|
||||
! Returns the value of the i-th ao at point $\textbf{r}$
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
integer, intent(in) :: i
|
||||
double precision, intent(in) :: r(3)
|
||||
|
||||
integer :: m, num_ao
|
||||
integer :: power_ao(3)
|
||||
double precision :: center_ao(3)
|
||||
double precision :: beta
|
||||
double precision :: accu, dx, dy, dz, r2
|
||||
|
||||
num_ao = ao_nucl(i)
|
||||
power_ao(1:3) = ao_power(i,1:3)
|
||||
center_ao(1:3) = nucl_coord(num_ao,1:3)
|
||||
dx = r(1) - center_ao(1)
|
||||
dy = r(2) - center_ao(2)
|
||||
dz = r(3) - center_ao(3)
|
||||
r2 = dx*dx + dy*dy + dz*dz
|
||||
dx = dx**power_ao(1)
|
||||
dy = dy**power_ao(2)
|
||||
dz = dz**power_ao(3)
|
||||
|
||||
accu = 0.d0
|
||||
do m = 1, ao_prim_num(i)
|
||||
beta = ao_expo_ordered_transp(m,i)
|
||||
accu += ao_coef_normalized_ordered_transp(m,i) * dexp(-beta*r2)
|
||||
enddo
|
||||
ao_value = accu * dx * dy * dz
|
||||
|
||||
end
|
||||
|
||||
|
||||
double precision function primitive_value(i,j,r)
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Returns the value of the j-th primitive of the i-th |AO| at point $\textbf{r}
|
||||
! **without the coefficient**
|
||||
END_DOC
|
||||
double precision, intent(in) :: r(3)
|
||||
integer, intent(in) :: i,j
|
||||
double precision function primitive_value(i, j, r)
|
||||
|
||||
integer :: m,num_ao
|
||||
double precision :: center_ao(3)
|
||||
double precision :: beta
|
||||
integer :: power_ao(3)
|
||||
double precision :: accu,dx,dy,dz,r2
|
||||
num_ao = ao_nucl(i)
|
||||
power_ao(1:3)= ao_power(i,1:3)
|
||||
center_ao(1:3) = nucl_coord(num_ao,1:3)
|
||||
dx = (r(1) - center_ao(1))
|
||||
dy = (r(2) - center_ao(2))
|
||||
dz = (r(3) - center_ao(3))
|
||||
r2 = dx*dx + dy*dy + dz*dz
|
||||
dx = dx**power_ao(1)
|
||||
dy = dy**power_ao(2)
|
||||
dz = dz**power_ao(3)
|
||||
BEGIN_DOC
|
||||
! Returns the value of the j-th primitive of the i-th |AO| at point $\textbf{r}
|
||||
! **without the coefficient**
|
||||
END_DOC
|
||||
|
||||
accu = 0.d0
|
||||
m=j
|
||||
beta = ao_expo_ordered_transp(m,i)
|
||||
accu += dexp(-beta*r2)
|
||||
primitive_value = accu * dx * dy * dz
|
||||
implicit none
|
||||
integer, intent(in) :: i, j
|
||||
double precision, intent(in) :: r(3)
|
||||
|
||||
integer :: m, num_ao
|
||||
integer :: power_ao(3)
|
||||
double precision :: center_ao(3)
|
||||
double precision :: beta
|
||||
double precision :: accu, dx, dy, dz, r2
|
||||
|
||||
num_ao = ao_nucl(i)
|
||||
power_ao(1:3)= ao_power(i,1:3)
|
||||
center_ao(1:3) = nucl_coord(num_ao,1:3)
|
||||
dx = r(1) - center_ao(1)
|
||||
dy = r(2) - center_ao(2)
|
||||
dz = r(3) - center_ao(3)
|
||||
r2 = dx*dx + dy*dy + dz*dz
|
||||
dx = dx**power_ao(1)
|
||||
dy = dy**power_ao(2)
|
||||
dz = dz**power_ao(3)
|
||||
|
||||
accu = 0.d0
|
||||
m = j
|
||||
beta = ao_expo_ordered_transp(m,i)
|
||||
accu += dexp(-beta*r2)
|
||||
primitive_value = accu * dx * dy * dz
|
||||
|
||||
end
|
||||
|
||||
@ -104,9 +113,9 @@ subroutine give_all_aos_at_r(r, tmp_array)
|
||||
dz2 = dz**p_ao(3)
|
||||
|
||||
tmp_array(k) = 0.d0
|
||||
do l = 1,ao_prim_num(k)
|
||||
do l = 1, ao_prim_num(k)
|
||||
beta = ao_expo_ordered_transp_per_nucl(l,j,i)
|
||||
if(dabs(beta*r2).gt.40.d0) cycle
|
||||
if(beta*r2.gt.50.d0) cycle
|
||||
|
||||
tmp_array(k) += ao_coef_normalized_ordered_transp_per_nucl(l,j,i) * dexp(-beta*r2)
|
||||
enddo
|
||||
@ -120,207 +129,232 @@ end
|
||||
|
||||
! ---
|
||||
|
||||
subroutine give_all_aos_and_grad_at_r(r,aos_array,aos_grad_array)
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! input : r(1) ==> r(1) = x, r(2) = y, r(3) = z
|
||||
!
|
||||
! output :
|
||||
!
|
||||
! * aos_array(i) = ao(i) evaluated at ro
|
||||
! * aos_grad_array(1,i) = gradient X of the ao(i) evaluated at $\textbf{r}$
|
||||
!
|
||||
END_DOC
|
||||
double precision, intent(in) :: r(3)
|
||||
double precision, intent(out) :: aos_array(ao_num)
|
||||
double precision, intent(out) :: aos_grad_array(3,ao_num)
|
||||
subroutine give_all_aos_and_grad_at_r(r, aos_array, aos_grad_array)
|
||||
|
||||
integer :: power_ao(3)
|
||||
integer :: i,j,k,l,m
|
||||
double precision :: dx,dy,dz,r2
|
||||
double precision :: dx2,dy2,dz2
|
||||
double precision :: dx1,dy1,dz1
|
||||
double precision :: center_ao(3)
|
||||
double precision :: beta,accu_1,accu_2,contrib
|
||||
do i = 1, nucl_num
|
||||
center_ao(1:3) = nucl_coord(i,1:3)
|
||||
dx = (r(1) - center_ao(1))
|
||||
dy = (r(2) - center_ao(2))
|
||||
dz = (r(3) - center_ao(3))
|
||||
r2 = dx*dx + dy*dy + dz*dz
|
||||
do j = 1,Nucl_N_Aos(i)
|
||||
k = Nucl_Aos_transposed(j,i) ! index of the ao in the ordered format
|
||||
aos_array(k) = 0.d0
|
||||
aos_grad_array(1,k) = 0.d0
|
||||
aos_grad_array(2,k) = 0.d0
|
||||
aos_grad_array(3,k) = 0.d0
|
||||
power_ao(1:3)= ao_power_ordered_transp_per_nucl(1:3,j,i)
|
||||
dx2 = dx**power_ao(1)
|
||||
dy2 = dy**power_ao(2)
|
||||
dz2 = dz**power_ao(3)
|
||||
if(power_ao(1) .ne. 0)then
|
||||
dx1 = dble(power_ao(1)) * dx**(power_ao(1)-1)
|
||||
else
|
||||
dx1 = 0.d0
|
||||
endif
|
||||
if(power_ao(2) .ne. 0)then
|
||||
dy1 = dble(power_ao(2)) * dy**(power_ao(2)-1)
|
||||
else
|
||||
dy1 = 0.d0
|
||||
endif
|
||||
if(power_ao(3) .ne. 0)then
|
||||
dz1 = dble(power_ao(3)) * dz**(power_ao(3)-1)
|
||||
else
|
||||
dz1 = 0.d0
|
||||
endif
|
||||
accu_1 = 0.d0
|
||||
accu_2 = 0.d0
|
||||
do l = 1,ao_prim_num(k)
|
||||
beta = ao_expo_ordered_transp_per_nucl(l,j,i)
|
||||
contrib = 0.d0
|
||||
if(beta*r2.gt.50.d0)cycle
|
||||
contrib = ao_coef_normalized_ordered_transp_per_nucl(l,j,i) * dexp(-beta*r2)
|
||||
accu_1 += contrib
|
||||
accu_2 += contrib * beta
|
||||
enddo
|
||||
aos_array(k) = accu_1 * dx2 * dy2 * dz2
|
||||
aos_grad_array(1,k) = accu_1 * dx1 * dy2 * dz2- 2.d0 * dx2 * dx * dy2 * dz2 * accu_2
|
||||
aos_grad_array(2,k) = accu_1 * dx2 * dy1 * dz2- 2.d0 * dx2 * dy2 * dy * dz2 * accu_2
|
||||
aos_grad_array(3,k) = accu_1 * dx2 * dy2 * dz1- 2.d0 * dx2 * dy2 * dz2 * dz * accu_2
|
||||
BEGIN_DOC
|
||||
!
|
||||
! input : r(1) ==> r(1) = x, r(2) = y, r(3) = z
|
||||
!
|
||||
! output :
|
||||
!
|
||||
! * aos_array(i) = ao(i) evaluated at ro
|
||||
! * aos_grad_array(1,i) = gradient X of the ao(i) evaluated at $\textbf{r}$
|
||||
!
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
double precision, intent(in) :: r(3)
|
||||
double precision, intent(out) :: aos_array(ao_num)
|
||||
double precision, intent(out) :: aos_grad_array(3,ao_num)
|
||||
|
||||
integer :: power_ao(3)
|
||||
integer :: i, j, k, l, m
|
||||
double precision :: dx, dy, dz, r2
|
||||
double precision :: dx1, dy1, dz1
|
||||
double precision :: dx2, dy2, dz2
|
||||
double precision :: center_ao(3)
|
||||
double precision :: beta, accu_1, accu_2, contrib
|
||||
|
||||
do i = 1, nucl_num
|
||||
|
||||
center_ao(1:3) = nucl_coord(i,1:3)
|
||||
|
||||
dx = r(1) - center_ao(1)
|
||||
dy = r(2) - center_ao(2)
|
||||
dz = r(3) - center_ao(3)
|
||||
r2 = dx*dx + dy*dy + dz*dz
|
||||
|
||||
do j = 1, Nucl_N_Aos(i)
|
||||
|
||||
k = Nucl_Aos_transposed(j,i) ! index of the ao in the ordered format
|
||||
|
||||
aos_array(k) = 0.d0
|
||||
aos_grad_array(1,k) = 0.d0
|
||||
aos_grad_array(2,k) = 0.d0
|
||||
aos_grad_array(3,k) = 0.d0
|
||||
|
||||
power_ao(1:3) = ao_power_ordered_transp_per_nucl(1:3,j,i)
|
||||
dx2 = dx**power_ao(1)
|
||||
dy2 = dy**power_ao(2)
|
||||
dz2 = dz**power_ao(3)
|
||||
|
||||
dx1 = 0.d0
|
||||
if(power_ao(1) .ne. 0) then
|
||||
dx1 = dble(power_ao(1)) * dx**(power_ao(1)-1)
|
||||
endif
|
||||
|
||||
dy1 = 0.d0
|
||||
if(power_ao(2) .ne. 0) then
|
||||
dy1 = dble(power_ao(2)) * dy**(power_ao(2)-1)
|
||||
endif
|
||||
|
||||
dz1 = 0.d0
|
||||
if(power_ao(3) .ne. 0) then
|
||||
dz1 = dble(power_ao(3)) * dz**(power_ao(3)-1)
|
||||
endif
|
||||
|
||||
accu_1 = 0.d0
|
||||
accu_2 = 0.d0
|
||||
do l = 1, ao_prim_num(k)
|
||||
beta = ao_expo_ordered_transp_per_nucl(l,j,i)
|
||||
if(beta*r2.gt.50.d0) cycle
|
||||
contrib = ao_coef_normalized_ordered_transp_per_nucl(l,j,i) * dexp(-beta*r2)
|
||||
accu_1 += contrib
|
||||
accu_2 += contrib * beta
|
||||
enddo
|
||||
|
||||
aos_array(k) = accu_1 * dx2 * dy2 * dz2
|
||||
aos_grad_array(1,k) = accu_1 * dx1 * dy2 * dz2 - 2.d0 * dx2 * dx * dy2 * dz2 * accu_2
|
||||
aos_grad_array(2,k) = accu_1 * dx2 * dy1 * dz2 - 2.d0 * dx2 * dy2 * dy * dz2 * accu_2
|
||||
aos_grad_array(3,k) = accu_1 * dx2 * dy2 * dz1 - 2.d0 * dx2 * dy2 * dz2 * dz * accu_2
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
subroutine give_all_aos_and_grad_and_lapl_at_r(r,aos_array,aos_grad_array,aos_lapl_array)
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! input : r(1) ==> r(1) = x, r(2) = y, r(3) = z
|
||||
!
|
||||
! output :
|
||||
!
|
||||
! * aos_array(i) = ao(i) evaluated at $\textbf{r}$
|
||||
! * aos_grad_array(1,i) = $\nabla_x$ of the ao(i) evaluated at $\textbf{r}$
|
||||
END_DOC
|
||||
double precision, intent(in) :: r(3)
|
||||
double precision, intent(out) :: aos_array(ao_num)
|
||||
double precision, intent(out) :: aos_grad_array(3,ao_num)
|
||||
double precision, intent(out) :: aos_lapl_array(3,ao_num)
|
||||
subroutine give_all_aos_and_grad_and_lapl_at_r(r, aos_array, aos_grad_array, aos_lapl_array)
|
||||
|
||||
integer :: power_ao(3)
|
||||
integer :: i,j,k,l,m
|
||||
double precision :: dx,dy,dz,r2
|
||||
double precision :: dx2,dy2,dz2
|
||||
double precision :: dx1,dy1,dz1
|
||||
double precision :: dx3,dy3,dz3
|
||||
double precision :: dx4,dy4,dz4
|
||||
double precision :: dx5,dy5,dz5
|
||||
double precision :: center_ao(3)
|
||||
double precision :: beta,accu_1,accu_2,accu_3,contrib
|
||||
do i = 1, nucl_num
|
||||
center_ao(1:3) = nucl_coord(i,1:3)
|
||||
dx = (r(1) - center_ao(1))
|
||||
dy = (r(2) - center_ao(2))
|
||||
dz = (r(3) - center_ao(3))
|
||||
r2 = dx*dx + dy*dy + dz*dz
|
||||
do j = 1,Nucl_N_Aos(i)
|
||||
k = Nucl_Aos_transposed(j,i) ! index of the ao in the ordered format
|
||||
aos_array(k) = 0.d0
|
||||
aos_grad_array(1,k) = 0.d0
|
||||
aos_grad_array(2,k) = 0.d0
|
||||
aos_grad_array(3,k) = 0.d0
|
||||
BEGIN_DOC
|
||||
!
|
||||
! input : r(1) ==> r(1) = x, r(2) = y, r(3) = z
|
||||
!
|
||||
! output :
|
||||
!
|
||||
! * aos_array(i) = ao(i) evaluated at $\textbf{r}$
|
||||
! * aos_grad_array(1,i) = $\nabla_x$ of the ao(i) evaluated at $\textbf{r}$
|
||||
!
|
||||
END_DOC
|
||||
|
||||
aos_lapl_array(1,k) = 0.d0
|
||||
aos_lapl_array(2,k) = 0.d0
|
||||
aos_lapl_array(3,k) = 0.d0
|
||||
implicit none
|
||||
double precision, intent(in) :: r(3)
|
||||
double precision, intent(out) :: aos_array(ao_num)
|
||||
double precision, intent(out) :: aos_grad_array(3,ao_num)
|
||||
double precision, intent(out) :: aos_lapl_array(3,ao_num)
|
||||
|
||||
power_ao(1:3)= ao_power_ordered_transp_per_nucl(1:3,j,i)
|
||||
dx2 = dx**power_ao(1)
|
||||
dy2 = dy**power_ao(2)
|
||||
dz2 = dz**power_ao(3)
|
||||
if(power_ao(1) .ne. 0)then
|
||||
dx1 = dble(power_ao(1)) * dx**(power_ao(1)-1)
|
||||
else
|
||||
dx1 = 0.d0
|
||||
endif
|
||||
! For the Laplacian
|
||||
if(power_ao(1) .ge. 2)then
|
||||
dx3 = dble(power_ao(1)) * dble((power_ao(1)-1)) * dx**(power_ao(1)-2)
|
||||
else
|
||||
dx3 = 0.d0
|
||||
endif
|
||||
if(power_ao(1) .ge. 1)then
|
||||
dx4 = dble((2 * power_ao(1) + 1)) * dx**(power_ao(1))
|
||||
else
|
||||
dx4 = dble((power_ao(1) + 1)) * dx**(power_ao(1))
|
||||
endif
|
||||
integer :: power_ao(3)
|
||||
integer :: i, j, k, l, m
|
||||
double precision :: dx, dy, dz, r2
|
||||
double precision :: dx1, dy1, dz1
|
||||
double precision :: dx2, dy2, dz2
|
||||
double precision :: dx3, dy3, dz3
|
||||
double precision :: dx4, dy4, dz4
|
||||
double precision :: dx5, dy5, dz5
|
||||
double precision :: center_ao(3)
|
||||
double precision :: beta, accu_1, accu_2, accu_3, contrib
|
||||
|
||||
dx5 = dx**(power_ao(1)+2)
|
||||
do i = 1, nucl_num
|
||||
|
||||
if(power_ao(2) .ne. 0)then
|
||||
dy1 = dble(power_ao(2)) * dy**(power_ao(2)-1)
|
||||
else
|
||||
dy1 = 0.d0
|
||||
endif
|
||||
! For the Laplacian
|
||||
if(power_ao(2) .ge. 2)then
|
||||
dy3 = dble(power_ao(2)) * dble((power_ao(2)-1)) * dy**(power_ao(2)-2)
|
||||
else
|
||||
dy3 = 0.d0
|
||||
endif
|
||||
center_ao(1:3) = nucl_coord(i,1:3)
|
||||
|
||||
if(power_ao(2) .ge. 1)then
|
||||
dy4 = dble((2 * power_ao(2) + 1)) * dy**(power_ao(2))
|
||||
else
|
||||
dy4 = dble((power_ao(2) + 1)) * dy**(power_ao(2))
|
||||
endif
|
||||
dx = r(1) - center_ao(1)
|
||||
dy = r(2) - center_ao(2)
|
||||
dz = r(3) - center_ao(3)
|
||||
r2 = dx*dx + dy*dy + dz*dz
|
||||
|
||||
do j = 1, Nucl_N_Aos(i)
|
||||
|
||||
dy5 = dy**(power_ao(2)+2)
|
||||
k = Nucl_Aos_transposed(j,i) ! index of the ao in the ordered format
|
||||
|
||||
aos_array(k) = 0.d0
|
||||
aos_grad_array(1,k) = 0.d0
|
||||
aos_grad_array(2,k) = 0.d0
|
||||
aos_grad_array(3,k) = 0.d0
|
||||
aos_lapl_array(1,k) = 0.d0
|
||||
aos_lapl_array(2,k) = 0.d0
|
||||
aos_lapl_array(3,k) = 0.d0
|
||||
|
||||
power_ao(1:3)= ao_power_ordered_transp_per_nucl(1:3,j,i)
|
||||
dx2 = dx**power_ao(1)
|
||||
dy2 = dy**power_ao(2)
|
||||
dz2 = dz**power_ao(3)
|
||||
|
||||
if(power_ao(3) .ne. 0)then
|
||||
dz1 = dble(power_ao(3)) * dz**(power_ao(3)-1)
|
||||
else
|
||||
dz1 = 0.d0
|
||||
endif
|
||||
! For the Laplacian
|
||||
if(power_ao(3) .ge. 2)then
|
||||
dz3 = dble(power_ao(3)) * dble((power_ao(3)-1)) * dz**(power_ao(3)-2)
|
||||
else
|
||||
dz3 = 0.d0
|
||||
endif
|
||||
! ---
|
||||
|
||||
if(power_ao(3) .ge. 1)then
|
||||
dz4 = dble((2 * power_ao(3) + 1)) * dz**(power_ao(3))
|
||||
else
|
||||
dz4 = dble((power_ao(3) + 1)) * dz**(power_ao(3))
|
||||
endif
|
||||
dx1 = 0.d0
|
||||
if(power_ao(1) .ne. 0) then
|
||||
dx1 = dble(power_ao(1)) * dx**(power_ao(1)-1)
|
||||
endif
|
||||
|
||||
dz5 = dz**(power_ao(3)+2)
|
||||
dx3 = 0.d0
|
||||
if(power_ao(1) .ge. 2) then
|
||||
dx3 = dble(power_ao(1)) * dble((power_ao(1)-1)) * dx**(power_ao(1)-2)
|
||||
endif
|
||||
|
||||
if(power_ao(1) .ge. 1) then
|
||||
dx4 = dble((2 * power_ao(1) + 1)) * dx**(power_ao(1))
|
||||
else
|
||||
dx4 = dble((power_ao(1) + 1)) * dx**(power_ao(1))
|
||||
endif
|
||||
|
||||
dx5 = dx**(power_ao(1)+2)
|
||||
|
||||
! ---
|
||||
|
||||
dy1 = 0.d0
|
||||
if(power_ao(2) .ne. 0) then
|
||||
dy1 = dble(power_ao(2)) * dy**(power_ao(2)-1)
|
||||
endif
|
||||
|
||||
accu_1 = 0.d0
|
||||
accu_2 = 0.d0
|
||||
accu_3 = 0.d0
|
||||
do l = 1,ao_prim_num(k)
|
||||
beta = ao_expo_ordered_transp_per_nucl(l,j,i)
|
||||
contrib = ao_coef_normalized_ordered_transp_per_nucl(l,j,i) * dexp(-beta*r2)
|
||||
accu_1 += contrib
|
||||
accu_2 += contrib * beta
|
||||
accu_3 += contrib * beta**2
|
||||
enddo
|
||||
aos_array(k) = accu_1 * dx2 * dy2 * dz2
|
||||
dy3 = 0.d0
|
||||
if(power_ao(2) .ge. 2) then
|
||||
dy3 = dble(power_ao(2)) * dble((power_ao(2)-1)) * dy**(power_ao(2)-2)
|
||||
endif
|
||||
|
||||
if(power_ao(2) .ge. 1) then
|
||||
dy4 = dble((2 * power_ao(2) + 1)) * dy**(power_ao(2))
|
||||
else
|
||||
dy4 = dble((power_ao(2) + 1)) * dy**(power_ao(2))
|
||||
endif
|
||||
|
||||
dy5 = dy**(power_ao(2)+2)
|
||||
|
||||
aos_grad_array(1,k) = accu_1 * dx1 * dy2 * dz2- 2.d0 * dx2 * dx * dy2 * dz2 * accu_2
|
||||
aos_grad_array(2,k) = accu_1 * dx2 * dy1 * dz2- 2.d0 * dx2 * dy2 * dy * dz2 * accu_2
|
||||
aos_grad_array(3,k) = accu_1 * dx2 * dy2 * dz1- 2.d0 * dx2 * dy2 * dz2 * dz * accu_2
|
||||
! ---
|
||||
|
||||
dz1 = 0.d0
|
||||
if(power_ao(3) .ne. 0) then
|
||||
dz1 = dble(power_ao(3)) * dz**(power_ao(3)-1)
|
||||
endif
|
||||
|
||||
aos_lapl_array(1,k) = accu_1 * dx3 * dy2 * dz2- 2.d0 * dx4 * dy2 * dz2* accu_2 +4.d0 * dx5 *dy2 * dz2* accu_3
|
||||
aos_lapl_array(2,k) = accu_1 * dx2 * dy3 * dz2- 2.d0 * dx2 * dy4 * dz2* accu_2 +4.d0 * dx2 *dy5 * dz2* accu_3
|
||||
aos_lapl_array(3,k) = accu_1 * dx2 * dy2 * dz3- 2.d0 * dx2 * dy2 * dz4* accu_2 +4.d0 * dx2 *dy2 * dz5* accu_3
|
||||
dz3 = 0.d0
|
||||
if(power_ao(3) .ge. 2) then
|
||||
dz3 = dble(power_ao(3)) * dble((power_ao(3)-1)) * dz**(power_ao(3)-2)
|
||||
endif
|
||||
|
||||
if(power_ao(3) .ge. 1) then
|
||||
dz4 = dble((2 * power_ao(3) + 1)) * dz**(power_ao(3))
|
||||
else
|
||||
dz4 = dble((power_ao(3) + 1)) * dz**(power_ao(3))
|
||||
endif
|
||||
|
||||
dz5 = dz**(power_ao(3)+2)
|
||||
|
||||
! ---
|
||||
|
||||
accu_1 = 0.d0
|
||||
accu_2 = 0.d0
|
||||
accu_3 = 0.d0
|
||||
do l = 1,ao_prim_num(k)
|
||||
beta = ao_expo_ordered_transp_per_nucl(l,j,i)
|
||||
if(beta*r2.gt.50.d0) cycle
|
||||
contrib = ao_coef_normalized_ordered_transp_per_nucl(l,j,i) * dexp(-beta*r2)
|
||||
accu_1 += contrib
|
||||
accu_2 += contrib * beta
|
||||
accu_3 += contrib * beta**2
|
||||
enddo
|
||||
|
||||
aos_array(k) = accu_1 * dx2 * dy2 * dz2
|
||||
aos_grad_array(1,k) = accu_1 * dx1 * dy2 * dz2 - 2.d0 * dx2 * dx * dy2 * dz2 * accu_2
|
||||
aos_grad_array(2,k) = accu_1 * dx2 * dy1 * dz2 - 2.d0 * dx2 * dy2 * dy * dz2 * accu_2
|
||||
aos_grad_array(3,k) = accu_1 * dx2 * dy2 * dz1 - 2.d0 * dx2 * dy2 * dz2 * dz * accu_2
|
||||
aos_lapl_array(1,k) = accu_1 * dx3 * dy2 * dz2 - 2.d0 * dx4 * dy2 * dz2 * accu_2 + 4.d0 * dx5 * dy2 * dz2 * accu_3
|
||||
aos_lapl_array(2,k) = accu_1 * dx2 * dy3 * dz2 - 2.d0 * dx2 * dy4 * dz2 * accu_2 + 4.d0 * dx2 * dy5 * dz2 * accu_3
|
||||
aos_lapl_array(3,k) = accu_1 * dx2 * dy2 * dz3 - 2.d0 * dx2 * dy2 * dz4 * accu_2 + 4.d0 * dx2 * dy2 * dz5 * accu_3
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user