diff --git a/src/ao_basis/ao_transfo_matrix.irp.f b/src/ao_basis/ao_transfo_matrix.irp.f index 2405ea94..1fa1d865 100644 --- a/src/ao_basis/ao_transfo_matrix.irp.f +++ b/src/ao_basis/ao_transfo_matrix.irp.f @@ -67,8 +67,8 @@ subroutine ao_cart_to_ao_basis(A_cart, LDA_cart, A_ao_basis, LDA_ao_basis) ! ! A_cart = ao_cart_to_ao_basis_mat A_cart ao_cart_to_ao_basis_mat^T END_DOC - double precision, intent(in) :: A_cart(LDA_cart, ao_cart_num) - double precision, intent(out :: A_ao_basis(LDA_ao_basis, ao_num) + double precision, intent(in) :: A_cart(LDA_cart, ao_cart_num) + double precision, intent(out) :: A_ao_basis(LDA_ao_basis, ao_num) integer, intent(in) :: LDA_cart, LDA_ao_basis double precision, allocatable :: tmp(:,:) allocate (tmp(ao_num,ao_cart_num)) @@ -96,8 +96,8 @@ subroutine ao_cart_to_ao_basis_vec(V_cart, V_ao_basis) ! ! V_cart = ao_cart_to_ao_basis_mat V_cart END_DOC - double precision, intent(in) :: V_cart(ao_cart_num) - double precision, intent(out :: A_ao_basis(ao_num) + double precision, intent(in) :: V_cart(ao_cart_num) + double precision, intent(out) :: V_ao_basis(ao_num) call dgemv('N',ao_num,ao_cart_num, 1.d0, & ao_cart_to_ao_basis_mat,size(ao_cart_to_ao_basis_mat,1), & diff --git a/src/ao_basis/spherical_to_cartesian.irp.f b/src/ao_basis/spherical_to_cartesian.irp.f index 3564c71d..637bbd6e 100644 --- a/src/ao_basis/spherical_to_cartesian.irp.f +++ b/src/ao_basis/spherical_to_cartesian.irp.f @@ -45,7 +45,7 @@ END_PROVIDER ! Spherical to cartesian transformation matrix obtained with ! Horton (http://theochem.github.com/horton/, 2015) -! First index is the index of the cartesian AO, obtained by ao_power_index +! First index is the index of the cartesian AO, obtained by ao_cart_power_index ! Second index is the index of the spherical AO BEGIN_PROVIDER [ double precision, cart_to_sphe_0, (1,1) ] @@ -855,7 +855,7 @@ END_PROVIDER !! S_cart^-1 ! END_DOC ! integer :: i -! integer, external :: ao_power_index +! integer, external :: ao_cart_power_index ! integer :: ibegin,j,k ! integer :: prev, ao_sphe_count ! prev = 0 @@ -868,18 +868,18 @@ END_PROVIDER ! enddo ! else -! ! Assume order provided by ao_power_index +! ! Assume order provided by ao_cart_power_index ! i = 1 ! ao_sphe_count = 0 ! do while (i <= ao_num) -! select case ( ao_l(i) ) +! select case ( ao_cart_l(i) ) ! case (0) ! ao_sphe_count += 1 ! ao_cart_to_sphe_coef(i,ao_sphe_count) = 1.d0 ! i += 1 ! BEGIN_TEMPLATE ! case ($SHELL) -! if (ao_power(i,1) == $SHELL) then +! if (ao_cart_power(i,1) == $SHELL) then ! do k=1,size(cart_to_sphe_$SHELL,2) ! do j=1,size(cart_to_sphe_$SHELL,1) ! ao_cart_to_sphe_coef(i+j-1,ao_sphe_count+k) = cart_to_sphe_$SHELL(j,k) @@ -924,7 +924,7 @@ END_PROVIDER ! S_cart^-1 END_DOC integer :: i - integer, external :: ao_power_index + integer, external :: ao_cart_power_index integer :: ibegin,j,k integer :: prev, ao_sphe_count prev = 0 @@ -938,11 +938,11 @@ END_PROVIDER enddo else - ! Assume order provided by ao_power_index + ! Assume order provided by ao_cart_power_index i = 1 ao_sphe_count = 0 do while (i <= ao_num) - select case ( ao_l(i) ) + select case ( ao_cart_l(i) ) case (0) ao_sphe_count += 1 ao_cart_to_sphe_coef(i,ao_sphe_count) = 1.d0 @@ -950,7 +950,7 @@ END_PROVIDER i += 1 BEGIN_TEMPLATE case ($SHELL) - if (ao_power(i,1) == $SHELL) then + if (ao_cart_power(i,1) == $SHELL) then do k=1,size(cart_to_sphe_$SHELL,2) do j=1,size(cart_to_sphe_$SHELL,1) ao_cart_to_sphe_coef(i+j-1,ao_sphe_count+k) = cart_to_sphe_$SHELL(j,k) diff --git a/src/ao_cart_one_e_ints/one_e_coul_integrals_cgtos.irp.f b/src/ao_cart_one_e_ints/one_e_coul_integrals_cgtos.irp.f index e2368278..6919b51f 100644 --- a/src/ao_cart_one_e_ints/one_e_coul_integrals_cgtos.irp.f +++ b/src/ao_cart_one_e_ints/one_e_coul_integrals_cgtos.irp.f @@ -26,7 +26,7 @@ BEGIN_PROVIDER [double precision, ao_cart_integrals_n_e_cgtos, (ao_cart_num, ao_ - ao_cart_coul_n_e_cgtos = 0.d0 + ao_cart_integrals_n_e_cgtos = 0.d0 !$OMP PARALLEL & !$OMP DEFAULT (NONE) & @@ -37,7 +37,7 @@ BEGIN_PROVIDER [double precision, ao_cart_integrals_n_e_cgtos, (ao_cart_num, ao_ !$OMP ao_cart_power, nucl_num, nucl_charge, n_pt_max_integrals, & !$OMP ao_cart_expo_cgtos_ord_transp, ao_cart_coef_cgtos_norm_ord_transp, & !$OMP ao_cart_expo_pw_ord_transp, ao_cart_expo_phase_ord_transp, & - !$OMP ao_cart_coul_n_e_cgtos) + !$OMP ao_cart_integrals_n_e_cgtos) !$OMP DO SCHEDULE (dynamic) do j = 1, ao_cart_num @@ -91,7 +91,7 @@ BEGIN_PROVIDER [double precision, ao_cart_integrals_n_e_cgtos, (ao_cart_num, ao_ c = c - Z * 2.d0 * real(C1 * I1 + C2 * I2) enddo - ao_cart_coul_n_e_cgtos(i,j) += c * ao_cart_coef_cgtos_norm_ord_transp(n,j) & + ao_cart_integrals_n_e_cgtos(i,j) += c * ao_cart_coef_cgtos_norm_ord_transp(n,j) & * ao_cart_coef_cgtos_norm_ord_transp(l,i) enddo enddo diff --git a/src/ao_cart_one_e_ints/pot_ao_erf_ints.irp.f b/src/ao_cart_one_e_ints/pot_ao_erf_ints.irp.f index 93fec121..4cde7f50 100644 --- a/src/ao_cart_one_e_ints/pot_ao_erf_ints.irp.f +++ b/src/ao_cart_one_e_ints/pot_ao_erf_ints.irp.f @@ -47,7 +47,7 @@ double precision function NAI_pol_mult_erf_ao_cart(i_ao, j_ao, mu_in, C_center) n_pt_in = n_pt_max_integrals - NAI_pol_mult_erf_ao = 0.d0 + NAI_pol_mult_erf_ao_cart = 0.d0 do i = 1, ao_cart_prim_num(i_ao) alpha = ao_cart_expo_ordered_transp(i,i_ao) do j = 1, ao_cart_prim_num(j_ao) @@ -55,11 +55,11 @@ double precision function NAI_pol_mult_erf_ao_cart(i_ao, j_ao, mu_in, C_center) integral = NAI_pol_mult_erf(A_center, B_center, power_A, power_B, alpha, beta, C_center, n_pt_in,mu_in) - NAI_pol_mult_erf_ao += integral * ao_cart_coef_normalized_ordered_transp(j,j_ao) * ao_cart_coef_normalized_ordered_transp(i,i_ao) + NAI_pol_mult_erf_ao_cart += integral * ao_cart_coef_normalized_ordered_transp(j,j_ao) * ao_cart_coef_normalized_ordered_transp(i,i_ao) enddo enddo -end function NAI_pol_mult_erf_ao +end function NAI_pol_mult_erf_ao_cart ! --- diff --git a/src/ao_cart_one_e_ints/pot_ao_ints.irp.f b/src/ao_cart_one_e_ints/pot_ao_ints.irp.f index 7c79e0b2..f95335a5 100644 --- a/src/ao_cart_one_e_ints/pot_ao_ints.irp.f +++ b/src/ao_cart_one_e_ints/pot_ao_ints.irp.f @@ -1,7 +1,7 @@ ! --- -BEGIN_PROVIDER [ double precision, ao_cart_coul_n_e, (ao_cart_num,ao_cart_num)] +BEGIN_PROVIDER [ double precision, ao_cart_integrals_n_e, (ao_cart_num,ao_cart_num)] BEGIN_DOC ! Nucleus-electron interaction, in the |AO| basis set. @@ -18,11 +18,11 @@ BEGIN_PROVIDER [ double precision, ao_cart_coul_n_e, (ao_cart_num,ao_cart_num)] double precision :: A_center(3),B_center(3),C_center(3) double precision :: overlap_x,overlap_y,overlap_z,overlap,dx,NAI_pol_mult - ao_cart_coul_n_e = 0.d0 + ao_cart_integrals_n_e = 0.d0 - if (read_ao_cart_coul_n_e) then + if (read_ao_cart_integrals_n_e) then - call ezfio_get_ao_cart_one_e_ints_ao_cart_coul_n_e(ao_cart_coul_n_e) + call ezfio_get_ao_cart_one_e_ints_ao_cart_integrals_n_e(ao_cart_integrals_n_e) print *, 'AO N-e integrals read from disk' else @@ -31,7 +31,7 @@ BEGIN_PROVIDER [ double precision, ao_cart_coul_n_e, (ao_cart_num,ao_cart_num)] do j = 1, ao_cart_num do i = 1, ao_cart_num - ao_cart_coul_n_e(i,j) = ao_cart_coul_n_e_cgtos(i,j) + ao_cart_integrals_n_e(i,j) = ao_cart_integrals_n_e_cgtos(i,j) enddo enddo @@ -42,7 +42,7 @@ BEGIN_PROVIDER [ double precision, ao_cart_coul_n_e, (ao_cart_num,ao_cart_num)] !$OMP PRIVATE (i,j,k,l,m,alpha,beta,A_center,B_center,C_center,power_A,power_B,& !$OMP num_A,num_B,Z,c,c1,n_pt_in) & !$OMP SHARED (ao_cart_num,ao_cart_prim_num,ao_cart_expo_ordered_transp,ao_cart_power,ao_cart_nucl,nucl_coord,ao_cart_coef_normalized_ordered_transp,& - !$OMP n_pt_max_integrals,ao_cart_coul_n_e,nucl_num,nucl_charge) + !$OMP n_pt_max_integrals,ao_cart_integrals_n_e,nucl_num,nucl_charge) n_pt_in = n_pt_max_integrals @@ -86,7 +86,7 @@ BEGIN_PROVIDER [ double precision, ao_cart_coul_n_e, (ao_cart_num,ao_cart_num)] c = c - Z * c1 enddo - ao_cart_coul_n_e(i,j) = ao_cart_coul_n_e(i,j) & + ao_cart_integrals_n_e(i,j) = ao_cart_integrals_n_e(i,j) & + ao_cart_coef_normalized_ordered_transp(l,j) & * ao_cart_coef_normalized_ordered_transp(m,i) * c enddo @@ -102,14 +102,14 @@ BEGIN_PROVIDER [ double precision, ao_cart_coul_n_e, (ao_cart_num,ao_cart_num)] endif - if (write_ao_cart_coul_n_e) then - call ezfio_set_ao_cart_one_e_ints_ao_cart_coul_n_e(ao_cart_coul_n_e) + if (write_ao_cart_integrals_n_e) then + call ezfio_set_ao_cart_one_e_ints_ao_cart_integrals_n_e(ao_cart_integrals_n_e) print *, 'AO N-e integrals written to disk' endif END_PROVIDER -BEGIN_PROVIDER [ double precision, ao_cart_coul_n_e_imag, (ao_cart_num,ao_cart_num)] +BEGIN_PROVIDER [ double precision, ao_cart_integrals_n_e_imag, (ao_cart_num,ao_cart_num)] BEGIN_DOC ! Nucleus-electron interaction, in the |AO| basis set. ! @@ -123,8 +123,8 @@ BEGIN_PROVIDER [ double precision, ao_cart_coul_n_e_imag, (ao_cart_num,ao_cart_n integer :: i,j,k,l,n_pt_in,m double precision :: overlap_x,overlap_y,overlap_z,overlap,dx,NAI_pol_mult - if (read_ao_cart_coul_n_e) then - call ezfio_get_ao_cart_one_e_ints_ao_cart_coul_n_e_imag(ao_cart_coul_n_e_imag) + if (read_ao_cart_integrals_n_e) then + call ezfio_get_ao_cart_one_e_ints_ao_cart_integrals_n_e_imag(ao_cart_integrals_n_e_imag) print *, 'AO N-e integrals read from disk' else print *, irp_here, ': Not yet implemented' @@ -132,7 +132,7 @@ BEGIN_PROVIDER [ double precision, ao_cart_coul_n_e_imag, (ao_cart_num,ao_cart_n END_PROVIDER -BEGIN_PROVIDER [ double precision, ao_cart_coul_n_e_per_atom, (ao_cart_num,ao_cart_num,nucl_num)] +BEGIN_PROVIDER [ double precision, ao_cart_integrals_n_e_per_atom, (ao_cart_num,ao_cart_num,nucl_num)] BEGIN_DOC ! Nucleus-electron interaction in the |AO| basis set, per atom A. ! @@ -146,14 +146,14 @@ BEGIN_PROVIDER [ double precision, ao_cart_coul_n_e_per_atom, (ao_cart_num,ao_ca integer :: i,j,k,l,n_pt_in,m double precision :: overlap_x,overlap_y,overlap_z,overlap,dx,NAI_pol_mult - ao_cart_coul_n_e_per_atom = 0.d0 + ao_cart_integrals_n_e_per_atom = 0.d0 !$OMP PARALLEL & !$OMP DEFAULT (NONE) & !$OMP PRIVATE (i,j,k,l,m,alpha,beta,A_center,B_center,power_A,power_B,& !$OMP num_A,num_B,c,n_pt_in,C_center) & !$OMP SHARED (ao_cart_num,ao_cart_prim_num,ao_cart_expo_ordered_transp,ao_cart_power,ao_cart_nucl,nucl_coord,ao_cart_coef_normalized_ordered_transp,& - !$OMP n_pt_max_integrals,ao_cart_coul_n_e_per_atom,nucl_num) + !$OMP n_pt_max_integrals,ao_cart_integrals_n_e_per_atom,nucl_num) n_pt_in = n_pt_max_integrals !$OMP DO SCHEDULE (dynamic) @@ -189,7 +189,7 @@ BEGIN_PROVIDER [ double precision, ao_cart_coul_n_e_per_atom, (ao_cart_num,ao_ca * ao_cart_coef_normalized_ordered_transp(m,i) enddo enddo - ao_cart_coul_n_e_per_atom(i,j,k) = -c + ao_cart_integrals_n_e_per_atom(i,j,k) = -c enddo enddo enddo diff --git a/src/ao_cart_two_e_ints/screening.irp.f b/src/ao_cart_two_e_ints/screening.irp.f index 805ef279..b252c5bf 100644 --- a/src/ao_cart_two_e_ints/screening.irp.f +++ b/src/ao_cart_two_e_ints/screening.irp.f @@ -3,7 +3,8 @@ logical function ao_cart_two_e_integral_zero(i,j,k,l) integer, intent(in) :: i,j,k,l ao_cart_two_e_integral_zero = .False. - if (.not.(read_ao_cart_two_e_integrals.or.is_periodic.or.use_cgtos)) then +! if (.not.(read_ao_cart_two_e_integrals.or.is_periodic.or.use_cgtos)) then + if (.not.(is_periodic.or.use_cgtos)) then if (ao_cart_overlap_abs(j,l)*ao_cart_overlap_abs(i,k) < ao_cart_integrals_threshold) then ao_cart_two_e_integral_zero = .True. return diff --git a/src/ao_one_e_ints/pot_ao_erf_ints.irp.f b/src/ao_one_e_ints/pot_ao_erf_ints.irp.f index bd25cd76..38c82981 100644 --- a/src/ao_one_e_ints/pot_ao_erf_ints.irp.f +++ b/src/ao_one_e_ints/pot_ao_erf_ints.irp.f @@ -39,7 +39,7 @@ double precision function NAI_pol_mult_erf_ao(i_ao, j_ao, mu_in, C_center) end function NAI_pol_mult_erf_ao ! --- -subroutine all_NAI_pol_mult_erf_ao_with1s(beta, B_center, mu_in, C_center) +subroutine all_NAI_pol_mult_erf_ao_with1s(beta, B_center, mu_in, C_center,integrals_ao) BEGIN_DOC ! @@ -59,7 +59,7 @@ subroutine all_NAI_pol_mult_erf_ao_with1s(beta, B_center, mu_in, C_center) allocate(integrals_ao_cart(ao_cart_num,ao_cart_num)) do i = 1, ao_cart_num do j = 1, ao_cart_num - integrals_ao_car(j,i) = NAI_pol_mult_erf_ao_cart_with1s(i_ao, j_ao, beta, B_center, mu_in, C_center) + integrals_ao_cart(j,i) = NAI_pol_mult_erf_ao_cart_with1s(i, j, beta, B_center, mu_in, C_center) enddo enddo call ao_cart_to_ao_basis(integrals_ao_cart, ao_cart_num, integrals_ao, ao_num) @@ -84,7 +84,7 @@ double precision function NAI_pol_mult_erf_ao_with1s(i_ao, j_ao, beta, B_center, allocate(integrals_ao(ao_num,ao_num),integrals_ao_cart(ao_cart_num,ao_cart_num)) do i = 1, ao_cart_num do j = 1, ao_cart_num - integrals_ao_car(j,i) = NAI_pol_mult_erf_ao_cart_with1s(i_ao, j_ao, beta, B_center, mu_in, C_center) + integrals_ao_cart(j,i) = NAI_pol_mult_erf_ao_cart_with1s(i_ao, j_ao, beta, B_center, mu_in, C_center) enddo enddo call ao_cart_to_ao_basis(integrals_ao_cart, ao_cart_num, integrals_ao, ao_num) diff --git a/src/ao_one_e_ints/pot_ao_ints.irp.f b/src/ao_one_e_ints/pot_ao_ints.irp.f index df04cac9..025bbfac 100644 --- a/src/ao_one_e_ints/pot_ao_ints.irp.f +++ b/src/ao_one_e_ints/pot_ao_ints.irp.f @@ -27,7 +27,7 @@ BEGIN_PROVIDER [ double precision, ao_integrals_n_e, (ao_num,ao_num)] else - call ao_cart_to_ao_basis(ao_cart_coul_n_e, ao_cart_num, ao_integrals_n_e, ao_num) + call ao_cart_to_ao_basis(ao_cart_integrals_n_e, ao_cart_num, ao_integrals_n_e, ao_num) IF(do_pseudo) THEN ao_integrals_n_e += ao_pseudo_integrals @@ -78,7 +78,7 @@ BEGIN_PROVIDER [ double precision, ao_integrals_n_e_per_atom, (ao_num,ao_num,nuc implicit none integer :: i do i = 1, nucl_num - call ao_cart_to_ao_basis(ao_cart_coul_n_e_per_atom(1,1,i), ao_cart_num,ao_integrals_n_e_per_atom(1,1,i), ao_num) + call ao_cart_to_ao_basis(ao_cart_integrals_n_e_per_atom(1,1,i), ao_cart_num,ao_integrals_n_e_per_atom(1,1,i), ao_num) enddo END_PROVIDER diff --git a/src/basis/EZFIO.cfg b/src/basis/EZFIO.cfg index c20440dc..b3684e87 100644 --- a/src/basis/EZFIO.cfg +++ b/src/basis/EZFIO.cfg @@ -79,7 +79,7 @@ doc: If true, assume primitive basis functions are normalized interface: ezfio, provider, ocaml default: true -[ao_normalized] +[ao_cart_normalized] type: logical doc: If true, normalize the basis functions interface: ezfio, provider, ocaml diff --git a/src/utils/dimensions_integrals.irp.f b/src/utils/dimensions_integrals.irp.f index 97fd83e1..3f984475 100644 --- a/src/utils/dimensions_integrals.irp.f +++ b/src/utils/dimensions_integrals.irp.f @@ -7,7 +7,7 @@ integer :: n_pt_sup integer :: prim_power_l_max include 'utils/constants.include.F' - prim_power_l_max = maxval(ao_power) + prim_power_l_max = maxval(ao_cart_power) n_pt_max_integrals = 24 * prim_power_l_max + 4 n_pt_max_i_x = 8 * prim_power_l_max ASSERT (n_pt_max_i_x-1 <= max_dim)