mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-08-29 04:12:00 +02:00
fixed bug for env_type = None
This commit is contained in:
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@ -6,7 +6,7 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2, (ao_num, ao_num, n_poin
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BEGIN_DOC
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!
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! -\frac{1}{4} x int dr2 phi_i(r2) phi_j(r2) [1 - erf(mu r12)]^2
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! \frac{1}{4} x int dr2 phi_i(r2) phi_j(r2) [1 - erf(mu r12)]^2
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!
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END_DOC
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@ -45,7 +45,7 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2, (ao_num, ao_num, n_poin
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expo_fit = expo_gauss_1_erf_x_2(i_fit)
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coef_fit = coef_gauss_1_erf_x_2(i_fit)
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tmp += -0.25d0 * coef_fit * overlap_gauss_r12_ao(r, expo_fit, i, j)
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tmp += 0.25d0 * coef_fit * overlap_gauss_r12_ao(r, expo_fit, i, j)
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enddo
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int2_grad1u2_grad2u2(j,i,ipoint) = tmp
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@ -207,7 +207,7 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p
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do ipoint = 1, n_points_final_grid
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do j = 1, ao_num
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do i = 1, ao_num
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int2_grad1_u12_square_ao(i,j,ipoint) = int2_grad1u2_grad2u2(i,j,ipoint)
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int2_grad1_u12_square_ao(i,j,ipoint) = -0.5d0 * int2_grad1u2_grad2u2(i,j,ipoint)
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enddo
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enddo
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enddo
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@ -323,76 +323,6 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p
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endif ! use_ipp
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! elseif((j2e_type .eq. "Mu") .and. (env_type .eq. "Sum_Gauss")) then
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!
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! PROVIDE mu_erf
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! PROVIDE env_val env_grad
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! PROVIDE Ir2_Mu_short_Du2_0 Ir2_Mu_short_Du2_x Ir2_Mu_short_Du2_y Ir2_Mu_short_Du2_z Ir2_Mu_short_Du2_2
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! PROVIDE Ir2_Mu_long_Du2_0 Ir2_Mu_long_Du2_x Ir2_Mu_long_Du2_y Ir2_Mu_long_Du2_z Ir2_Mu_long_Du2_2
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! PROVIDE Ir2_Mu_gauss_Du2
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!
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! tmp_ct = 1.d0 / (dsqrt(dacos(-1.d0)) * mu_erf)
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! tmp_ct2 = tmp_ct * tmp_ct
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!
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! int2_grad1_u12_square_ao = 0.d0
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!
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! !$OMP PARALLEL &
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! !$OMP DEFAULT (NONE) &
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! !$OMP PRIVATE (ipoint, i, j, x, y, z, r2, dx, dy, dz, dr2, &
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! !$OMP tmp1, tmp2, tmp3, tmp4, tmp5, tmp6, &
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! !$OMP tmp0_x, tmp0_y, tmp0_z, tmp1_x, tmp1_y, tmp1_z) &
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! !$OMP SHARED (ao_num, n_points_final_grid, final_grid_points, &
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! !$OMP tmp_ct, tmp_ct2, env_val, env_grad, &
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! !$OMP Ir2_Mu_long_Du2_0, Ir2_Mu_long_Du2_x, &
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! !$OMP Ir2_Mu_long_Du2_y, Ir2_Mu_long_Du2_z, &
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! !$OMP Ir2_Mu_gauss_Du2, Ir2_Mu_long_Du2_2, &
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! !$OMP Ir2_Mu_short_Du2_0, Ir2_Mu_short_Du2_x, &
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! !$OMP Ir2_Mu_short_Du2_y, Ir2_Mu_short_Du2_z, &
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! !$OMP Ir2_Mu_short_Du2_2, int2_grad1_u12_square_ao)
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! !$OMP DO SCHEDULE (static)
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! do ipoint = 1, n_points_final_grid
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!
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! x = final_grid_points(1,ipoint)
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! y = final_grid_points(2,ipoint)
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! z = final_grid_points(3,ipoint)
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! r2 = x*x + y*y + z*z
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!
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! dx = env_grad(1,ipoint)
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! dy = env_grad(2,ipoint)
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! dz = env_grad(3,ipoint)
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! dr2 = dx*dx + dy*dy + dz*dz
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!
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! tmp0_x = 0.5d0 * (dr2 * x + env_val(ipoint) * dx)
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! tmp0_y = 0.5d0 * (dr2 * y + env_val(ipoint) * dy)
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! tmp0_z = 0.5d0 * (dr2 * z + env_val(ipoint) * dz)
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!
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! tmp1 = 0.25d0 * (env_val(ipoint)*env_val(ipoint) + r2*dr2 + 2.d0*env_val(ipoint)*(x*dx+y*dy+z*dz))
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! tmp3 = 0.25d0 * dr2
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! tmp4 = tmp3 * tmp_ct2
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! tmp5 = 0.50d0 * tmp_ct * (r2*dr2 + env_val(ipoint)*(x*dx+y*dy+z*dz))
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! tmp6 = 0.50d0 * tmp_ct * dr2
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!
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! tmp1_x = 0.5d0 * tmp_ct * (2.d0*dr2*x + env_val(ipoint)*dx)
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! tmp1_y = 0.5d0 * tmp_ct * (2.d0*dr2*y + env_val(ipoint)*dy)
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! tmp1_z = 0.5d0 * tmp_ct * (2.d0*dr2*z + env_val(ipoint)*dz)
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!
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! do j = 1, ao_num
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! do i = 1, ao_num
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!
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! tmp2 = tmp1_x * Ir2_Mu_long_Du2_x (i,j,ipoint) + tmp1_y * Ir2_Mu_long_Du2_y (i,j,ipoint) + tmp1_z * Ir2_Mu_long_Du2_z (i,j,ipoint) &
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! - tmp0_x * Ir2_Mu_short_Du2_x(i,j,ipoint) - tmp0_y * Ir2_Mu_short_Du2_y(i,j,ipoint) - tmp0_z * Ir2_Mu_short_Du2_z(i,j,ipoint)
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!
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! int2_grad1_u12_square_ao(i,j,ipoint) = tmp1 * Ir2_Mu_short_Du2_0(i,j,ipoint) + tmp2 + tmp3 * Ir2_Mu_short_Du2_2(i,j,ipoint) &
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! + tmp4 * Ir2_Mu_gauss_Du2(i,j,ipoint) - tmp5 * Ir2_Mu_long_Du2_0(i,j,ipoint) &
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! - tmp6 * Ir2_Mu_long_Du2_2(i,j,ipoint)
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! enddo
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! enddo
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! enddo
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! !$OMP END DO
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! !$OMP END PARALLEL
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!
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! int2_grad1_u12_square_ao = -0.5d0 * int2_grad1_u12_square_ao
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else
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print *, ' Error in int2_grad1_u12_square_ao: Unknown Jastrow'
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@ -409,8 +339,8 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p
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PROVIDE j1e_gradx j1e_grady j1e_gradz
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PROVIDE int2_grad1_u2e_ao
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tmp_ct1 = 2.d0 / (dble(elec_num) - 1.d0)
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tmp_ct2 = 1.d0 / ((dble(elec_num) - 1.d0) * (dble(elec_num) - 1.d0))
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tmp_ct1 = -1.0d0 / (dble(elec_num) - 1.d0)
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tmp_ct2 = -0.5d0 / ((dble(elec_num) - 1.d0) * (dble(elec_num) - 1.d0))
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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@ -37,7 +37,10 @@ program test_non_h
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!call test_j1e_grad()
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call test_j1e_fit_ao()
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!call test_j1e_fit_ao()
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call test_tc_grad_and_lapl_ao_new()
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call test_tc_grad_square_ao_new()
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end
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! ---
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@ -849,3 +852,263 @@ end
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! ---
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subroutine test_tc_grad_and_lapl_ao_new()
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implicit none
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integer :: i, j, k, l
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double precision :: i_old, i_new, diff, thr, accu, norm
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double precision, allocatable :: tc_grad_and_lapl_ao_old(:,:,:,:)
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PROVIDE tc_grad_and_lapl_ao_new
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thr = 1d-10
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norm = 0.d0
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accu = 0.d0
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allocate(tc_grad_and_lapl_ao_old(ao_num,ao_num,ao_num,ao_num))
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open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/tc_grad_and_lapl_ao_old', action="read")
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read(11) tc_grad_and_lapl_ao_old
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close(11)
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do i = 1, ao_num
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do j = 1, ao_num
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do k = 1, ao_num
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do l = 1, ao_num
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i_old = tc_grad_and_lapl_ao_old(l,k,j,i)
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i_new = tc_grad_and_lapl_ao_new(l,k,j,i)
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diff = dabs(i_old - i_new)
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if(diff .gt. thr) then
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print *, ' problem in tc_grad_and_lapl_ao_new on:', l, k, j, i
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print *, ' old :', i_old
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print *, ' new :', i_new
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stop
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endif
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accu += diff
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norm += dabs(i_old)
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enddo
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enddo
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enddo
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enddo
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deallocate(tc_grad_and_lapl_ao_old)
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print*, ' accuracy (%) = ', 100.d0 * accu / norm
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end
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! ---
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subroutine test_tc_grad_square_ao_new()
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implicit none
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integer :: i, j, k, l
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double precision :: i_old, i_new, diff, thr, accu, norm
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double precision, allocatable :: tc_grad_square_ao_old(:,:,:,:)
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PROVIDE tc_grad_square_ao_new
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thr = 1d-10
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norm = 0.d0
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accu = 0.d0
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allocate(tc_grad_square_ao_old(ao_num,ao_num,ao_num,ao_num))
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open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/tc_grad_square_ao_old', action="read")
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read(11) tc_grad_square_ao_old
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close(11)
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do i = 1, ao_num
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do j = 1, ao_num
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do k = 1, ao_num
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do l = 1, ao_num
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i_old = tc_grad_square_ao_old(l,k,j,i)
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i_new = tc_grad_square_ao_new(l,k,j,i)
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diff = dabs(i_old - i_new)
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if(diff .gt. thr) then
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print *, ' problem in tc_grad_and_lapl_ao_new on:', l, k, j, i
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print *, ' old :', i_old
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print *, ' new :', i_new
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stop
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endif
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accu += diff
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norm += dabs(i_old)
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enddo
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enddo
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enddo
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enddo
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deallocate(tc_grad_square_ao_old)
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print*, ' accuracy (%) = ', 100.d0 * accu / norm
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end
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! ---
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BEGIN_PROVIDER [double precision, tc_grad_square_ao_new, (ao_num, ao_num, ao_num, ao_num)]
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implicit none
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integer :: i, j, k, l, m, ipoint
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double precision :: weight1, ao_k_r, ao_i_r
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double precision :: der_envsq_x, der_envsq_y, der_envsq_z, lap_envsq
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double precision :: time0, time1
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double precision, allocatable :: b_mat(:,:,:,:), c_mat(:,:,:)
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double precision, external :: get_ao_two_e_integral
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PROVIDe tc_integ_type
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PROVIDE env_type
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PROVIDE j2e_type
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PROVIDE j1e_type
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call wall_time(time0)
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print *, ' providing tc_grad_square_ao_new ...'
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PROVIDE int2_grad1_u12_square_ao
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allocate(c_mat(n_points_final_grid,ao_num,ao_num))
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i, k, ipoint) &
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!$OMP SHARED (aos_in_r_array_transp, c_mat, ao_num, n_points_final_grid, final_weight_at_r_vector)
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!$OMP DO SCHEDULE (static)
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do i = 1, ao_num
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do k = 1, ao_num
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do ipoint = 1, n_points_final_grid
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c_mat(ipoint,k,i) = final_weight_at_r_vector(ipoint) * aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,k)
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
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, int2_grad1_u12_square_ao(1,1,1), ao_num*ao_num, c_mat(1,1,1), n_points_final_grid &
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, 0.d0, tc_grad_square_ao_new, ao_num*ao_num)
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FREE int2_grad1_u12_square_ao
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if( (tc_integ_type .eq. "semi-analytic") .and. &
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(j2e_type .eq. "Mu") .and. &
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((env_type .eq. "Prod_Gauss") .or. (env_type .eq. "Sum_Gauss")) .and. &
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use_ipp ) then
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! an additional term is added here directly instead of
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! being added in int2_grad1_u12_square_ao for performance
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PROVIDE int2_u2_env2
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i, k, ipoint, weight1, ao_i_r, ao_k_r) &
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!$OMP SHARED (aos_in_r_array_transp, c_mat, ao_num, n_points_final_grid, final_weight_at_r_vector, &
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!$OMP env_square_grad, env_square_lapl, aos_grad_in_r_array_transp_bis)
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!$OMP DO SCHEDULE (static)
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do i = 1, ao_num
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do k = 1, ao_num
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do ipoint = 1, n_points_final_grid
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weight1 = 0.25d0 * final_weight_at_r_vector(ipoint)
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ao_i_r = aos_in_r_array_transp(ipoint,i)
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ao_k_r = aos_in_r_array_transp(ipoint,k)
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c_mat(ipoint,k,i) = weight1 * ( ao_k_r * ao_i_r * env_square_lapl(ipoint) &
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+ (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,1) + ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,1)) * env_square_grad(ipoint,1) &
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+ (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,2) + ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,2)) * env_square_grad(ipoint,2) &
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+ (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,3) + ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,3)) * env_square_grad(ipoint,3) )
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
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, int2_u2_env2(1,1,1), ao_num*ao_num, c_mat(1,1,1), n_points_final_grid &
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, 1.d0, tc_grad_square_ao_new, ao_num*ao_num)
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FREE int2_u2_env2
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endif ! use_ipp
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deallocate(c_mat)
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call sum_A_At(tc_grad_square_ao_new(1,1,1,1), ao_num*ao_num)
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call wall_time(time1)
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print*, ' Wall time for tc_grad_square_ao_new (min) = ', (time1 - time0) / 60.d0
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [double precision, tc_grad_and_lapl_ao_new, (ao_num, ao_num, ao_num, ao_num)]
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implicit none
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integer :: i, j, k, l, m, ipoint
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double precision :: weight1, ao_k_r, ao_i_r
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double precision :: der_envsq_x, der_envsq_y, der_envsq_z, lap_envsq
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double precision :: time0, time1
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double precision, allocatable :: b_mat(:,:,:,:), c_mat(:,:,:)
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double precision, external :: get_ao_two_e_integral
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PROVIDe tc_integ_type
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PROVIDE env_type
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PROVIDE j2e_type
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PROVIDE j1e_type
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call wall_time(time0)
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print *, ' providing tc_grad_square_ao_new ...'
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PROVIDE int2_grad1_u12_ao
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allocate(b_mat(n_points_final_grid,ao_num,ao_num,3))
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i, k, ipoint, weight1, ao_i_r, ao_k_r) &
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!$OMP SHARED (aos_in_r_array_transp, aos_grad_in_r_array_transp_bis, b_mat, &
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!$OMP ao_num, n_points_final_grid, final_weight_at_r_vector)
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!$OMP DO SCHEDULE (static)
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do i = 1, ao_num
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do k = 1, ao_num
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do ipoint = 1, n_points_final_grid
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weight1 = 0.5d0 * final_weight_at_r_vector(ipoint)
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ao_i_r = aos_in_r_array_transp(ipoint,i)
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ao_k_r = aos_in_r_array_transp(ipoint,k)
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b_mat(ipoint,k,i,1) = weight1 * (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,1) - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,1))
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b_mat(ipoint,k,i,2) = weight1 * (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,2) - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,2))
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b_mat(ipoint,k,i,3) = weight1 * (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,3) - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,3))
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enddo
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enddo
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enddo
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!$OMP END DO
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||||
!$OMP END PARALLEL
|
||||
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tc_grad_and_lapl_ao_new = 0.d0
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do m = 1, 3
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call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, -1.d0 &
|
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, int2_grad1_u12_ao(1,1,1,m), ao_num*ao_num, b_mat(1,1,1,m), n_points_final_grid &
|
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, 1.d0, tc_grad_and_lapl_ao_new, ao_num*ao_num)
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enddo
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deallocate(b_mat)
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FREE int2_grad1_u12_ao
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FREE int2_grad1_u2e_ao
|
||||
|
||||
call sum_A_At(tc_grad_and_lapl_ao_new(1,1,1,1), ao_num*ao_num)
|
||||
|
||||
call wall_time(time1)
|
||||
print*, ' Wall time for tc_grad_and_lapl_ao_new (min) = ', (time1 - time0) / 60.d0
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
|
@ -67,7 +67,6 @@ BEGIN_PROVIDER [double precision, ao_two_e_tc_tot, (ao_num, ao_num, ao_num, ao_n
|
||||
|
||||
allocate(c_mat(n_points_final_grid,ao_num,ao_num))
|
||||
|
||||
c_mat = 0.d0
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (i, k, ipoint) &
|
||||
@ -99,7 +98,6 @@ BEGIN_PROVIDER [double precision, ao_two_e_tc_tot, (ao_num, ao_num, ao_num, ao_n
|
||||
|
||||
PROVIDE int2_u2_env2
|
||||
|
||||
c_mat = 0.d0
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (i, k, ipoint, weight1, ao_i_r, ao_k_r) &
|
||||
@ -142,7 +140,6 @@ BEGIN_PROVIDER [double precision, ao_two_e_tc_tot, (ao_num, ao_num, ao_num, ao_n
|
||||
|
||||
allocate(b_mat(n_points_final_grid,ao_num,ao_num,3))
|
||||
|
||||
b_mat = 0.d0
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (i, k, ipoint, weight1, ao_i_r, ao_k_r) &
|
||||
|
@ -27,7 +27,7 @@ subroutine htilde_mu_mat_bi_ortho_tot_slow(key_j, key_i, Nint, htot)
|
||||
call htilde_mu_mat_bi_ortho_slow(key_j, key_i, Nint, hmono, htwoe, hthree, htot)
|
||||
endif
|
||||
|
||||
end subroutine htilde_mu_mat_bi_ortho_tot_slow
|
||||
end
|
||||
|
||||
! --
|
||||
|
||||
|
Loading…
Reference in New Issue
Block a user