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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable

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eginer 2024-05-07 21:07:33 +02:00
commit 22241d5b33
4 changed files with 418 additions and 240 deletions
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1
plugins/local/non_h_ints_mu/NEED
View File

@ -3,3 +3,4 @@ hamiltonian
jastrow
ao_tc_eff_map
bi_ortho_mos
trexio

45
plugins/local/non_h_ints_mu/deb_aos.irp.f
View File

@ -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

104
plugins/local/non_h_ints_mu/qmckl.irp.f
View File

@ -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

134
src/ao_basis/aos_in_r.irp.f
View File

@ -1,22 +1,28 @@
! ---
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)
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
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))
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)
@ -33,25 +39,28 @@ 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)
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
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))
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)
@ -106,7 +115,7 @@ subroutine give_all_aos_at_r(r, tmp_array)
tmp_array(k) = 0.d0
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
@ -121,8 +130,9 @@ 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 :
@ -131,6 +141,8 @@ subroutine give_all_aos_and_grad_at_r(r,aos_array,aos_grad_array)
! * 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)
@ -138,70 +150,84 @@ 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 :: 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))
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)
else
dx1 = 0.d0
endif
dy1 = 0.d0
if(power_ao(2) .ne. 0) then
dy1 = dble(power_ao(2)) * dy**(power_ao(2)-1)
else
dy1 = 0.d0
endif
dz1 = 0.d0
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
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
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)
@ -210,26 +236,31 @@ subroutine give_all_aos_and_grad_and_lapl_at_r(r,aos_array,aos_grad_array,aos_la
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 :: 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
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))
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
aos_lapl_array(1,k) = 0.d0
aos_lapl_array(2,k) = 0.d0
aos_lapl_array(3,k) = 0.d0
@ -238,17 +269,19 @@ subroutine give_all_aos_and_grad_and_lapl_at_r(r,aos_array,aos_grad_array,aos_la
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)
else
dx1 = 0.d0
endif
! For the Laplacian
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)
else
dx3 = 0.d0
endif
if(power_ao(1) .ge. 1) then
dx4 = dble((2 * power_ao(1) + 1)) * dx**(power_ao(1))
else
@ -257,16 +290,16 @@ subroutine give_all_aos_and_grad_and_lapl_at_r(r,aos_array,aos_grad_array,aos_la
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)
else
dy1 = 0.d0
endif
! For the Laplacian
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)
else
dy3 = 0.d0
endif
if(power_ao(2) .ge. 1) then
@ -277,17 +310,16 @@ subroutine give_all_aos_and_grad_and_lapl_at_r(r,aos_array,aos_grad_array,aos_la
dy5 = dy**(power_ao(2)+2)
! ---
dz1 = 0.d0
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
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)
else
dz3 = 0.d0
endif
if(power_ao(3) .ge. 1) then
@ -298,29 +330,31 @@ subroutine give_all_aos_and_grad_and_lapl_at_r(r,aos_array,aos_grad_array,aos_la
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_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
enddo
end
! ---