diff --git a/src/ao_basis/aos_in_r.irp.f b/src/ao_basis/aos_in_r.irp.f index 5234ecc1..444bc612 100644 --- a/src/ao_basis/aos_in_r.irp.f +++ b/src/ao_basis/aos_in_r.irp.f @@ -10,31 +10,12 @@ double precision function ao_value(i, r) 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 - + double precision, allocatable :: tmp_array_cart(:) + double precision, external :: ddot + ! TODO if in the cartesian basis transformation matrix is identity + allocate(tmp_array_cart(ao_cart_num)) + call give_all_aos_cart_at_r(r, tmp_array_cart) + ao_value = ddot(ao_cart_num,ao_cart_to_ao_basis_mat_transp(1,i),1,tmp_array_cart,1) end @@ -53,42 +34,10 @@ subroutine give_all_aos_at_r(r, tmp_array) implicit none double precision, intent(in) :: r(3) double precision, intent(out) :: tmp_array(ao_num) - integer :: p_ao(3) - integer :: i, j, k, l, m - double precision :: dx, dy, dz, r2 - double precision :: dx2, dy2, dz2 - double precision :: c_ao(3) - double precision :: beta - - do i = 1, nucl_num - - c_ao(1:3) = nucl_coord(i,1:3) - dx = r(1) - c_ao(1) - dy = r(2) - c_ao(2) - dz = r(3) - c_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 - p_ao(1:3) = ao_power_ordered_transp_per_nucl(1:3,j,i) - dx2 = dx**p_ao(1) - dy2 = dy**p_ao(2) - dz2 = dz**p_ao(3) - - tmp_array(k) = 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 - - tmp_array(k) += ao_coef_normalized_ordered_transp_per_nucl(l,j,i) * dexp(-beta*r2) - enddo - - tmp_array(k) = tmp_array(k) * dx2 * dy2 * dz2 - enddo - enddo - - return + double precision, allocatable :: tmp_array_cart(:) + allocate(tmp_array_cart(ao_cart_num)) + call give_all_aos_cart_at_r(r, tmp_array_cart) + call ao_cart_to_ao_basis_vec(tmp_array_cart, tmp_array) end ! --- @@ -110,69 +59,17 @@ subroutine give_all_aos_and_grad_at_r(r, aos_array, aos_grad_array) 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, allocatable :: aos_cart_array(:), aos_cart_grad_array(:,:) + allocate(aos_cart_array(ao_cart_num), aos_cart_grad_array(3,ao_cart_num)) + call give_all_aos_cart_and_grad_at_r(r, aos_cart_array, aos_cart_grad_array) + call ao_cart_to_ao_basis_vec(aos_cart_array, aos_array) - 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 + call dgemm('N','T',3,ao_num,ao_cart_num,1.d0, & + aos_cart_grad_array, size(aos_cart_grad_array,1), & + ao_cart_to_ao_basis_mat,size(ao_cart_to_ao_basis_mat,1), 0.d0,& + aos_grad_array, size(aos_grad_array,1)) - 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 end @@ -187,8 +84,10 @@ subroutine give_all_aos_and_grad_and_lapl_at_r(r, aos_array, aos_grad_array, aos ! output : ! ! * aos_array(i) = ao(i) evaluated at $\textbf{r}$ + ! ! * aos_grad_array(1,i) = $\nabla_x$ of the ao(i) evaluated at $\textbf{r}$ ! + ! * aos_lapl_array(1,i) = $d/dx^2$ of the ao(i) evaluated at $\textbf{r}$ END_DOC implicit none @@ -196,127 +95,20 @@ subroutine give_all_aos_and_grad_and_lapl_at_r(r, aos_array, aos_grad_array, aos 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) + double precision, allocatable :: aos_cart_array(:), aos_cart_grad_array(:,:), aos_cart_lapl_array(:,:) + allocate(aos_cart_array(ao_cart_num), aos_cart_grad_array(3,ao_cart_num)) + call give_all_aos_cart_and_grad_and_lapl_at_r(r, aos_cart_array, aos_cart_grad_array, aos_cart_lapl_array) + call ao_cart_to_ao_basis_vec(aos_cart_array, aos_array) - 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 + call dgemm('N','T',3,ao_num,ao_cart_num,1.d0, & + aos_cart_grad_array, size(aos_cart_grad_array,1), & + ao_cart_to_ao_basis_mat,size(ao_cart_to_ao_basis_mat,1), 0.d0,& + aos_grad_array, size(aos_grad_array,1)) - 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 - 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) - - ! --- - - dx1 = 0.d0 - if(power_ao(1) .ne. 0) then - dx1 = dble(power_ao(1)) * dx**(power_ao(1)-1) - endif - - 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 - - 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) - - ! --- - - dz1 = 0.d0 - if(power_ao(3) .ne. 0) then - dz1 = dble(power_ao(3)) * dz**(power_ao(3)-1) - endif - - 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 + call dgemm('N','T',3,ao_num,ao_cart_num,1.d0, & + aos_cart_lapl_array, size(aos_cart_lapl_array,1), & + ao_cart_to_ao_basis_mat,size(ao_cart_to_ao_basis_mat,1), 0.d0,& + aos_lapl_array, size(aos_lapl_array,1)) end diff --git a/src/ao_basis/aos_transp.irp.f b/src/ao_basis/aos_transp.irp.f deleted file mode 100644 index 4e44a9f6..00000000 --- a/src/ao_basis/aos_transp.irp.f +++ /dev/null @@ -1,68 +0,0 @@ - -! --- - -BEGIN_PROVIDER [ integer, Nucl_Aos_transposed, (N_AOs_max,nucl_num)] - - BEGIN_DOC - ! List of AOs attached on each atom - END_DOC - - implicit none - integer :: i - integer, allocatable :: nucl_tmp(:) - - allocate(nucl_tmp(nucl_num)) - nucl_tmp = 0 - do i = 1, ao_num - nucl_tmp(ao_nucl(i)) += 1 - Nucl_Aos_transposed(nucl_tmp(ao_nucl(i)),ao_nucl(i)) = i - enddo - deallocate(nucl_tmp) - -END_PROVIDER - -! --- - -BEGIN_PROVIDER [double precision, ao_expo_ordered_transp_per_nucl, (ao_prim_num_max,N_AOs_max,nucl_num) ] - implicit none - integer :: i,j,k,l - do i = 1, nucl_num - do j = 1,Nucl_N_Aos(i) - k = Nucl_Aos_transposed(j,i) - do l = 1, ao_prim_num(k) - ao_expo_ordered_transp_per_nucl(l,j,i) = ao_expo_ordered_transp(l,k) - enddo - enddo - enddo - -END_PROVIDER - - -BEGIN_PROVIDER [ integer, ao_power_ordered_transp_per_nucl, (3,N_AOs_max,nucl_num) ] - implicit none - integer :: i,j,k,l - do i = 1, nucl_num - do j = 1,Nucl_N_Aos(i) - k = Nucl_Aos_transposed(j,i) - do l = 1, 3 - ao_power_ordered_transp_per_nucl(l,j,i) = ao_power(k,l) - enddo - enddo - enddo - -END_PROVIDER - -BEGIN_PROVIDER [ double precision, ao_coef_normalized_ordered_transp_per_nucl, (ao_prim_num_max,N_AOs_max,nucl_num) ] - implicit none - integer :: i,j,k,l - do i = 1, nucl_num - do j = 1,Nucl_N_Aos(i) - k = Nucl_Aos_transposed(j,i) - do l = 1, ao_prim_num(k) - ao_coef_normalized_ordered_transp_per_nucl(l,j,i) = ao_coef_normalized_ordered_transp(l,k) - enddo - enddo - enddo - -END_PROVIDER - diff --git a/src/ao_basis/cgtos.irp.f b/src/ao_basis/cgtos.irp.f deleted file mode 100644 index abf46dcb..00000000 --- a/src/ao_basis/cgtos.irp.f +++ /dev/null @@ -1,201 +0,0 @@ - -BEGIN_PROVIDER [logical, use_cgtos] - - implicit none - - BEGIN_DOC - ! If true, use cgtos for AO integrals - END_DOC - - logical :: has - PROVIDE ezfio_filename - use_cgtos = .False. - if (mpi_master) then - call ezfio_has_ao_basis_use_cgtos(has) - if (has) then -! write(6,'(A)') '.. >>>>> [ IO READ: use_cgtos ] <<<<< ..' - call ezfio_get_ao_basis_use_cgtos(use_cgtos) - else - call ezfio_set_ao_basis_use_cgtos(use_cgtos) - 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( use_cgtos, 1, MPI_LOGICAL, 0, MPI_COMM_WORLD, ierr) - if (ierr /= MPI_SUCCESS) then - stop 'Unable to read use_cgtos with MPI' - endif - IRP_ENDIF - -! call write_time(6) - -END_PROVIDER - -! --- - - BEGIN_PROVIDER [complex*16, ao_expo_cgtos_ord_transp, (ao_prim_num_max, ao_num)] -&BEGIN_PROVIDER [double precision, ao_expo_pw_ord_transp, (4, ao_prim_num_max, ao_num)] -&BEGIN_PROVIDER [double precision, ao_expo_phase_ord_transp, (4, ao_prim_num_max, ao_num)] - - implicit none - - integer :: i, j, m - - do j = 1, ao_num - do i = 1, ao_prim_num_max - - ao_expo_cgtos_ord_transp(i,j) = ao_expo_cgtos_ord(j,i) - - do m = 1, 4 - ao_expo_pw_ord_transp(m,i,j) = ao_expo_pw_ord(m,j,i) - ao_expo_phase_ord_transp(m,i,j) = ao_expo_phase_ord(m,j,i) - enddo - enddo - enddo - -END_PROVIDER - -! --- - - BEGIN_PROVIDER [double precision, ao_coef_norm_cgtos_ord, (ao_num, ao_prim_num_max)] -&BEGIN_PROVIDER [complex*16 , ao_expo_cgtos_ord, (ao_num, ao_prim_num_max)] -&BEGIN_PROVIDER [double precision, ao_expo_pw_ord, (4, ao_num, ao_prim_num_max)] -&BEGIN_PROVIDER [double precision, ao_expo_phase_ord, (4, ao_num, ao_prim_num_max)] - - implicit none - - integer :: i, j, m - integer :: iorder(ao_prim_num_max) - double precision :: d(ao_prim_num_max,11) - - d = 0.d0 - - do i = 1, ao_num - - do j = 1, ao_prim_num(i) - iorder(j) = j - d(j,1) = ao_expo(i,j) - d(j,2) = ao_coef_norm_cgtos(i,j) - d(j,3) = ao_expo_im(i,j) - - do m = 1, 3 - d(j,3+m) = ao_expo_pw(m,i,j) - enddo - d(j,7) = d(j,4) * d(j,4) + d(j,5) * d(j,5) + d(j,6) * d(j,6) - - do m = 1, 3 - d(j,7+m) = ao_expo_phase(m,i,j) - enddo - d(j,11) = d(j,8) + d(j,9) + d(j,10) - enddo - - call dsort(d(1,1), iorder, ao_prim_num(i)) - do j = 2, 11 - call dset_order(d(1,j), iorder, ao_prim_num(i)) - enddo - - do j = 1, ao_prim_num(i) - ao_expo_cgtos_ord (i,j) = d(j,1) + (0.d0, 1.d0) * d(j,3) - ao_coef_norm_cgtos_ord(i,j) = d(j,2) - - do m = 1, 4 - ao_expo_pw_ord(m,i,j) = d(j,3+m) - ao_expo_phase_ord(m,i,j) = d(j,7+m) - enddo - enddo - enddo - -END_PROVIDER - - - -! --- - -BEGIN_PROVIDER [double precision, ao_coef_cgtos_norm_ord_transp, (ao_prim_num_max, ao_num)] - - implicit none - - integer :: i, j - - do j = 1, ao_num - do i = 1, ao_prim_num_max - ao_coef_cgtos_norm_ord_transp(i,j) = ao_coef_norm_cgtos_ord(j,i) - enddo - enddo - -END_PROVIDER - - -! --- - -BEGIN_PROVIDER [double precision, ao_coef_norm_cgtos, (ao_num, ao_prim_num_max)] - - implicit none - - integer :: i, j, ii, m, powA(3), nz - double precision :: norm - double precision :: kA2, phiA - complex*16 :: expo, expo_inv, C_Ae(3), C_Ap(3) - complex*16 :: overlap_x, overlap_y, overlap_z - complex*16 :: integ1, integ2, C1, C2 - - nz = 100 - - ao_coef_norm_cgtos = 0.d0 - - do i = 1, ao_num - - ii = ao_nucl(i) - powA(1) = ao_power(i,1) - powA(2) = ao_power(i,2) - powA(3) = ao_power(i,3) - - if(primitives_normalized) then - - ! Normalization of the primitives - do j = 1, ao_prim_num(i) - - expo = ao_expo(i,j) + (0.d0, 1.d0) * ao_expo_im(i,j) - expo_inv = (1.d0, 0.d0) / expo - do m = 1, 3 - C_Ap(m) = nucl_coord(ii,m) - C_Ae(m) = nucl_coord(ii,m) - (0.d0, 0.5d0) * expo_inv * ao_expo_pw(m,i,j) - enddo - phiA = ao_expo_phase(1,i,j) + ao_expo_phase(2,i,j) + ao_expo_phase(3,i,j) - KA2 = ao_expo_pw(1,i,j) * ao_expo_pw(1,i,j) & - + ao_expo_pw(2,i,j) * ao_expo_pw(2,i,j) & - + ao_expo_pw(3,i,j) * ao_expo_pw(3,i,j) - - C1 = zexp(-(0.d0, 2.d0) * phiA - 0.5d0 * expo_inv * KA2) - C2 = zexp(-(0.5d0, 0.d0) * real(expo_inv) * KA2) - - call overlap_cgaussian_xyz(C_Ae, C_Ae, expo, expo, powA, powA, & - C_Ap, C_Ap, overlap_x, overlap_y, overlap_z, integ1, nz) - - call overlap_cgaussian_xyz(conjg(C_Ae), C_Ae, conjg(expo), expo, powA, powA, & - conjg(C_Ap), C_Ap, overlap_x, overlap_y, overlap_z, integ2, nz) - - norm = 2.d0 * real(C1 * integ1 + C2 * integ2) - - !ao_coef_norm_cgtos(i,j) = 1.d0 / dsqrt(norm) - ao_coef_norm_cgtos(i,j) = ao_coef(i,j) / dsqrt(norm) - enddo - - else - - do j = 1, ao_prim_num(i) - ao_coef_norm_cgtos(i,j) = ao_coef(i,j) - enddo - - endif ! primitives_normalized - - enddo - -END_PROVIDER - - diff --git a/src/ao_cart_basis/aos_in_r.irp.f b/src/ao_cart_basis/aos_in_r.irp.f index e6ad840a..3b20d1e1 100644 --- a/src/ao_cart_basis/aos_in_r.irp.f +++ b/src/ao_cart_basis/aos_in_r.irp.f @@ -4,7 +4,7 @@ double precision function ao_cart_value(i, r) BEGIN_DOC - ! Returns the value of the i-th ao at point $\textbf{r}$ + ! Returns the value of the i-th CARTESIAN ao at point $\textbf{r}$ END_DOC implicit none