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https://github.com/QuantumPackage/qp2.git
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fixed pw-centering-related bug in cGTOs kinetic integrals
This commit is contained in:
AbdAmmar
parent
4da6a2aea0
commit
45481ac08e
@ -246,11 +246,11 @@ END_PROVIDER
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C2(3) = zexp((0.d0, 1.d0) * (phiA(3) - phiB(3)) - 0.25d0 * (conjg(alpha_inv) * KA2(3) + beta_inv * KB2(3)))
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C2(4) = C2(1) * C2(2) * C2(3)
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call overlap_cgaussian_xyz(Ae_center, Be_center, alpha, beta, power_A, power_B, Ap_center, Bp_center, &
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overlap_x1, overlap_y1, overlap_z1, overlap1, dim1)
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call overlap_cgaussian_xyz(Ae_center, Be_center, alpha, beta, power_A, power_B, &
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Ap_center, Bp_center, overlap_x1, overlap_y1, overlap_z1, overlap1, dim1)
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call overlap_cgaussian_xyz(conjg(Ae_center), Be_center, conjg(alpha), beta, power_A, power_B, conjg(Ap_center), Bp_center, &
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overlap_x2, overlap_y2, overlap_z2, overlap2, dim1)
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call overlap_cgaussian_xyz(conjg(Ae_center), Be_center, conjg(alpha), beta, power_A, power_B, &
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conjg(Ap_center), Bp_center, overlap_x2, overlap_y2, overlap_z2, overlap2, dim1)
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overlap_x = 2.d0 * real(C1(1) * overlap_x1 + C2(1) * overlap_x2)
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overlap_y = 2.d0 * real(C1(2) * overlap_y1 + C2(2) * overlap_y2)
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@ -10,13 +10,15 @@
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double precision :: c, deriv_tmp
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double precision :: KA2, phiA
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double precision :: KB2, phiB
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double precision :: aa
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complex*16 :: alpha, alpha_inv, Ae_center(3), Ap_center(3), C1
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complex*16 :: beta, beta_inv, Be_center(3), Bp_center(3), C2
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complex*16 :: xa
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complex*16 :: overlap_x, overlap_y, overlap_z, overlap
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complex*16 :: overlap_x0_1, overlap_y0_1, overlap_z0_1
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complex*16 :: overlap_x0_2, overlap_y0_2, overlap_z0_2
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complex*16 :: overlap_m2_1, overlap_p2_1
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complex*16 :: overlap_m2_2, overlap_p2_2
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complex*16 :: overlap_m2_1, overlap_m1_1, overlap_p1_1, overlap_p2_1
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complex*16 :: overlap_m2_2, overlap_m1_2, overlap_p1_2, overlap_p2_2
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complex*16 :: deriv_tmp_1, deriv_tmp_2
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@ -32,26 +34,27 @@
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beta = (0.1d0, 0.d0)
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power_A = 1
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power_B = 0
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call overlap_cgaussian_xyz(Ae_center, Be_center, alpha, beta, power_A, power_B, Ap_center, Bp_center, &
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overlap_x0_1, overlap_y0_1, overlap_z0_1, overlap, dim1)
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call overlap_cgaussian_xyz(Ae_center, Be_center, alpha, beta, power_A, power_B, &
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Ap_center, Bp_center, overlap_x0_1, overlap_y0_1, overlap_z0_1, overlap, dim1)
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! ---
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!$OMP PARALLEL DO SCHEDULE(GUIDED) &
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!$OMP DEFAULT(NONE) &
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!$OMP PRIVATE(i, j, m, n, l, ii, jj, c, C1, C2, &
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!$OMP Ae_center, power_A, alpha, alpha_inv, KA2, phiA, Ap_center, &
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!$OMP Be_center, power_B, beta, beta_inv, KB2, phiB, Bp_center, &
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!$OMP deriv_tmp, deriv_tmp_1, deriv_tmp_2, &
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!$OMP overlap_x, overlap_y, overlap_z, overlap, &
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!$OMP overlap_m2_1, overlap_p2_1, overlap_m2_2, overlap_p2_2, &
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!$OMP overlap_x0_1, overlap_y0_1, overlap_z0_1, overlap_x0_2, &
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!$OMP overlap_y0_2, overlap_z0_2) &
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!$OMP SHARED(nucl_coord, ao_power, ao_prim_num, ao_num, ao_nucl, dim1, &
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!$OMP ao_coef_cgtos_norm_ord_transp, ao_expo_cgtos_ord_transp, &
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!$OMP ao_expo_pw_ord_transp, ao_expo_phase_ord_transp, &
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!$OMP ao_deriv2_cgtos_x, ao_deriv2_cgtos_y, ao_deriv2_cgtos_z)
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!$OMP PARALLEL &
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!$OMP DEFAULT(NONE) &
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!$OMP PRIVATE(i, j, m, n, l, ii, jj, c, aa, xa, C1, C2, &
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!$OMP Ae_center, power_A, alpha, alpha_inv, KA2, phiA, Ap_center, &
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!$OMP Be_center, power_B, beta, beta_inv, KB2, phiB, Bp_center, &
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!$OMP deriv_tmp, deriv_tmp_1, deriv_tmp_2, &
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!$OMP overlap_x, overlap_y, overlap_z, overlap, &
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!$OMP overlap_m2_1, overlap_m1_1, overlap_p1_1, overlap_p2_1, &
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!$OMP overlap_m2_2, overlap_m1_2, overlap_p1_2, overlap_p2_2, &
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!$OMP overlap_x0_1, overlap_y0_1, overlap_z0_1, overlap_x0_2, &
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!$OMP overlap_y0_2, overlap_z0_2) &
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!$OMP SHARED(nucl_coord, ao_power, ao_prim_num, ao_num, ao_nucl, dim1, &
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!$OMP ao_coef_cgtos_norm_ord_transp, ao_expo_cgtos_ord_transp, &
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!$OMP ao_expo_pw_ord_transp, ao_expo_phase_ord_transp, &
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!$OMP ao_deriv2_cgtos_x, ao_deriv2_cgtos_y, ao_deriv2_cgtos_z)
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!$OMP DO SCHEDULE(GUIDED)
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do j = 1, ao_num
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jj = ao_nucl(j)
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@ -97,42 +100,62 @@
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C1 = zexp((0.d0, 1.d0) * (-phiA - phiB) - 0.25d0 * (alpha_inv * KA2 + beta_inv * KB2))
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C2 = zexp((0.d0, 1.d0) * (-phiA + phiB) - 0.25d0 * (alpha_inv * KA2 + conjg(beta_inv) * KB2))
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call overlap_cgaussian_xyz(Ae_center, Be_center, alpha, beta, power_A, power_B, Ap_center, Bp_center, &
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overlap_x0_1, overlap_y0_1, overlap_z0_1, overlap, dim1)
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call overlap_cgaussian_xyz(Ae_center, conjg(Be_center), alpha, conjg(beta), power_A, power_B, Ap_center, conjg(Bp_center), &
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overlap_x0_2, overlap_y0_2, overlap_z0_2, overlap, dim1)
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call overlap_cgaussian_xyz(Ae_center, Be_center, alpha, beta, power_A, power_B, &
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Ap_center, Bp_center, overlap_x0_1, overlap_y0_1, overlap_z0_1, overlap, dim1)
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call overlap_cgaussian_xyz(Ae_center, conjg(Be_center), alpha, conjg(beta), power_A, power_B, &
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Ap_center, conjg(Bp_center), overlap_x0_2, overlap_y0_2, overlap_z0_2, overlap, dim1)
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! ---
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power_A(1) = power_A(1) - 2
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power_A(1) = power_A(1) - 1
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if(power_A(1) > -1) then
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call overlap_cgaussian_xyz(Ae_center, Be_center, alpha, beta, power_A, power_B, Ap_center, Bp_center, &
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overlap_m2_1, overlap_y, overlap_z, overlap, dim1)
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call overlap_cgaussian_xyz(Ae_center, conjg(Be_center), alpha, conjg(beta), power_A, power_B, Ap_center, conjg(Bp_center), &
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overlap_m2_2, overlap_y, overlap_z, overlap, dim1)
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call overlap_cgaussian_xyz(Ae_center, Be_center, alpha, beta, power_A, power_B, &
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Ap_center, Bp_center, overlap_m1_1, overlap_y, overlap_z, overlap, dim1)
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call overlap_cgaussian_xyz(Ae_center, conjg(Be_center), alpha, conjg(beta), power_A, power_B, &
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Ap_center, conjg(Bp_center), overlap_m1_2, overlap_y, overlap_z, overlap, dim1)
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power_A(1) = power_A(1) - 1
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if(power_A(1) > -1) then
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call overlap_cgaussian_xyz(Ae_center, Be_center, alpha, beta, power_A, power_B, &
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Ap_center, Bp_center, overlap_m2_1, overlap_y, overlap_z, overlap, dim1)
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call overlap_cgaussian_xyz(Ae_center, conjg(Be_center), alpha, conjg(beta), power_A, power_B, &
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Ap_center, conjg(Bp_center), overlap_m2_2, overlap_y, overlap_z, overlap, dim1)
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else
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overlap_m2_1 = (0.d0, 0.d0)
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overlap_m2_2 = (0.d0, 0.d0)
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endif
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power_A(1) = power_A(1) + 1
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else
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overlap_m1_1 = (0.d0, 0.d0)
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overlap_m1_2 = (0.d0, 0.d0)
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overlap_m2_1 = (0.d0, 0.d0)
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overlap_m2_2 = (0.d0, 0.d0)
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endif
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power_A(1) = power_A(1) + 1
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power_A(1) = power_A(1) + 4
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call overlap_cgaussian_xyz(Ae_center, Be_center, alpha, beta, power_A, power_B, Ap_center, Bp_center, &
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overlap_p2_1, overlap_y, overlap_z, overlap, dim1)
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call overlap_cgaussian_xyz(Ae_center, conjg(Be_center), alpha, conjg(beta), power_A, power_B, Ap_center, conjg(Bp_center), &
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overlap_p2_2, overlap_y, overlap_z, overlap, dim1)
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power_A(1) = power_A(1) + 1
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call overlap_cgaussian_xyz(Ae_center, Be_center, alpha, beta, power_A, power_B, &
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Ap_center, Bp_center, overlap_p1_1, overlap_y, overlap_z, overlap, dim1)
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call overlap_cgaussian_xyz(Ae_center, conjg(Be_center), alpha, conjg(beta), power_A, power_B, &
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Ap_center, conjg(Bp_center), overlap_p1_2, overlap_y, overlap_z, overlap, dim1)
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power_A(1) = power_A(1) + 1
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call overlap_cgaussian_xyz(Ae_center, Be_center, alpha, beta, power_A, power_B, &
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Ap_center, Bp_center, overlap_p2_1, overlap_y, overlap_z, overlap, dim1)
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call overlap_cgaussian_xyz(Ae_center, conjg(Be_center), alpha, conjg(beta), power_A, power_B, &
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Ap_center, conjg(Bp_center), overlap_p2_2, overlap_y, overlap_z, overlap, dim1)
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power_A(1) = power_A(1) - 2
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deriv_tmp_1 = ( -2.d0 * alpha * (2.d0 * dble(power_A(1)) + 1.d0) * overlap_x0_1 &
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+ dble(power_A(1)) * (dble(power_A(1)) - 1.d0) * overlap_m2_1 &
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+ 4.d0 * alpha * alpha * overlap_p2_1 ) * overlap_y0_1 * overlap_z0_1
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aa = dble(power_A(1))
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xa = Ap_center(1) - Ae_center(1)
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deriv_tmp_2 = ( -2.d0 * alpha * (2.d0 * dble(power_A(1)) + 1.d0) * overlap_x0_2 &
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+ dble(power_A(1)) * (dble(power_A(1)) - 1.d0) * overlap_m2_2 &
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+ 4.d0 * alpha * alpha * overlap_p2_2 ) * overlap_y0_2 * overlap_z0_2
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deriv_tmp_1 = aa * (aa - 1.d0) * overlap_m2_1 - 4.d0 * alpha * aa * xa * overlap_m1_1 &
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+ 4.d0 * alpha * (alpha * xa * xa - aa - 0.5d0) * overlap_x0_1 &
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+ 8.d0 * alpha * alpha * (xa * overlap_p1_1 + 0.5d0 * overlap_p2_1)
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deriv_tmp_1 = deriv_tmp_1 * overlap_y0_1 * overlap_z0_1
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deriv_tmp_2 = aa * (aa - 1.d0) * overlap_m2_2 - 4.d0 * alpha * aa * xa * overlap_m1_2 &
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+ 4.d0 * alpha * (alpha * xa * xa - aa - 0.5d0) * overlap_x0_2 &
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+ 8.d0 * alpha * alpha * (xa * overlap_p1_2 + 0.5d0 * overlap_p2_2)
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deriv_tmp_2 = deriv_tmp_2 * overlap_y0_2 * overlap_z0_2
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deriv_tmp = 2.d0 * real(C1 * deriv_tmp_1 + C2 * deriv_tmp_2)
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@ -140,34 +163,55 @@
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! ---
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power_A(2) = power_A(2) - 2
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power_A(2) = power_A(2) - 1
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if(power_A(2) > -1) then
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call overlap_cgaussian_xyz(Ae_center, Be_center, alpha, beta, power_A, power_B, Ap_center, Bp_center, &
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overlap_x, overlap_m2_1, overlap_y, overlap, dim1)
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call overlap_cgaussian_xyz(Ae_center, conjg(Be_center), alpha, conjg(beta), power_A, power_B, Ap_center, conjg(Bp_center), &
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overlap_x, overlap_m2_2, overlap_y, overlap, dim1)
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call overlap_cgaussian_xyz(Ae_center, Be_center, alpha, beta, power_A, power_B, &
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Ap_center, Bp_center, overlap_x, overlap_m1_1, overlap_z, overlap, dim1)
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call overlap_cgaussian_xyz(Ae_center, conjg(Be_center), alpha, conjg(beta), power_A, power_B, &
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Ap_center, conjg(Bp_center), overlap_x, overlap_m1_2, overlap_z, overlap, dim1)
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power_A(2) = power_A(2) - 1
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if(power_A(2) > -1) then
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call overlap_cgaussian_xyz(Ae_center, Be_center, alpha, beta, power_A, power_B, &
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Ap_center, Bp_center, overlap_x, overlap_m2_1, overlap_z, overlap, dim1)
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call overlap_cgaussian_xyz(Ae_center, conjg(Be_center), alpha, conjg(beta), power_A, power_B, &
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Ap_center, conjg(Bp_center), overlap_x, overlap_m2_2, overlap_z, overlap, dim1)
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else
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overlap_m2_1 = (0.d0, 0.d0)
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overlap_m2_2 = (0.d0, 0.d0)
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endif
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power_A(2) = power_A(2) + 1
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else
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overlap_m1_1 = (0.d0, 0.d0)
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overlap_m1_2 = (0.d0, 0.d0)
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overlap_m2_1 = (0.d0, 0.d0)
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overlap_m2_2 = (0.d0, 0.d0)
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endif
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power_A(2) = power_A(2) + 1
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power_A(2) = power_A(2) + 4
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call overlap_cgaussian_xyz(Ae_center, Be_center, alpha, beta, power_A, power_B, Ap_center, Bp_center, &
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overlap_x, overlap_p2_1, overlap_y, overlap, dim1)
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call overlap_cgaussian_xyz(Ae_center, conjg(Be_center), alpha, conjg(beta), power_A, power_B, Ap_center, conjg(Bp_center), &
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overlap_x, overlap_p2_2, overlap_y, overlap, dim1)
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power_A(2) = power_A(2) + 1
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call overlap_cgaussian_xyz(Ae_center, Be_center, alpha, beta, power_A, power_B, &
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Ap_center, Bp_center, overlap_x, overlap_p1_1, overlap_z, overlap, dim1)
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call overlap_cgaussian_xyz(Ae_center, conjg(Be_center), alpha, conjg(beta), power_A, power_B, &
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Ap_center, conjg(Bp_center), overlap_x, overlap_p1_2, overlap_z, overlap, dim1)
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power_A(2) = power_A(2) + 1
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call overlap_cgaussian_xyz(Ae_center, Be_center, alpha, beta, power_A, power_B, &
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Ap_center, Bp_center, overlap_x, overlap_p2_1, overlap_z, overlap, dim1)
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call overlap_cgaussian_xyz(Ae_center, conjg(Be_center), alpha, conjg(beta), power_A, power_B, &
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Ap_center, conjg(Bp_center), overlap_x, overlap_p2_2, overlap_z, overlap, dim1)
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power_A(2) = power_A(2) - 2
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deriv_tmp_1 = ( -2.d0 * alpha * (2.d0 * dble(power_A(2)) + 1.d0) * overlap_y0_1 &
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+ dble(power_A(2)) * (dble(power_A(2)) - 1.d0) * overlap_m2_1 &
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+ 4.d0 * alpha * alpha * overlap_p2_1 ) * overlap_x0_1 * overlap_z0_1
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aa = dble(power_A(2))
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xa = Ap_center(2) - Ae_center(2)
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deriv_tmp_2 = ( -2.d0 * alpha * (2.d0 * dble(power_A(2)) + 1.d0) * overlap_y0_2 &
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+ dble(power_A(2)) * (dble(power_A(2)) - 1.d0) * overlap_m2_2 &
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+ 4.d0 * alpha * alpha * overlap_p2_2 ) * overlap_x0_2 * overlap_z0_2
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deriv_tmp_1 = aa * (aa - 1.d0) * overlap_m2_1 - 4.d0 * alpha * aa * xa * overlap_m1_1 &
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+ 4.d0 * alpha * (alpha * xa * xa - aa - 0.5d0) * overlap_y0_1 &
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+ 8.d0 * alpha * alpha * (xa * overlap_p1_1 + 0.5d0 * overlap_p2_1)
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deriv_tmp_1 = deriv_tmp_1 * overlap_x0_1 * overlap_z0_1
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deriv_tmp_2 = aa * (aa - 1.d0) * overlap_m2_2 - 4.d0 * alpha * aa * xa * overlap_m1_2 &
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+ 4.d0 * alpha * (alpha * xa * xa - aa - 0.5d0) * overlap_y0_2 &
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+ 8.d0 * alpha * alpha * (xa * overlap_p1_2 + 0.5d0 * overlap_p2_2)
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deriv_tmp_2 = deriv_tmp_2 * overlap_x0_2 * overlap_z0_2
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deriv_tmp = 2.d0 * real(C1 * deriv_tmp_1 + C2 * deriv_tmp_2)
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@ -175,34 +219,55 @@
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! ---
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power_A(3) = power_A(3) - 2
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power_A(3) = power_A(3) - 1
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if(power_A(3) > -1) then
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call overlap_cgaussian_xyz(Ae_center, Be_center, alpha, beta, power_A, power_B, Ap_center, Bp_center, &
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overlap_x, overlap_y, overlap_m2_1, overlap, dim1)
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call overlap_cgaussian_xyz(Ae_center, conjg(Be_center), alpha, conjg(beta), power_A, power_B, Ap_center, conjg(Bp_center), &
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overlap_x, overlap_y, overlap_m2_2, overlap, dim1)
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call overlap_cgaussian_xyz(Ae_center, Be_center, alpha, beta, power_A, power_B, &
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Ap_center, Bp_center, overlap_x, overlap_y, overlap_m1_1, overlap, dim1)
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call overlap_cgaussian_xyz(Ae_center, conjg(Be_center), alpha, conjg(beta), power_A, power_B, &
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Ap_center, conjg(Bp_center), overlap_x, overlap_y, overlap_m1_2, overlap, dim1)
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power_A(3) = power_A(3) - 1
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if(power_A(3) > -1) then
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call overlap_cgaussian_xyz(Ae_center, Be_center, alpha, beta, power_A, power_B, &
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Ap_center, Bp_center, overlap_x, overlap_y, overlap_m2_1, overlap, dim1)
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call overlap_cgaussian_xyz(Ae_center, conjg(Be_center), alpha, conjg(beta), power_A, power_B, &
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Ap_center, conjg(Bp_center), overlap_x, overlap_y, overlap_m2_2, overlap, dim1)
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else
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overlap_m2_1 = (0.d0, 0.d0)
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overlap_m2_2 = (0.d0, 0.d0)
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endif
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power_A(3) = power_A(3) + 1
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else
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overlap_m1_1 = (0.d0, 0.d0)
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overlap_m1_2 = (0.d0, 0.d0)
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overlap_m2_1 = (0.d0, 0.d0)
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overlap_m2_2 = (0.d0, 0.d0)
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endif
|
||||
power_A(3) = power_A(3) + 1
|
||||
|
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power_A(3) = power_A(3) + 4
|
||||
call overlap_cgaussian_xyz(Ae_center, Be_center, alpha, beta, power_A, power_B, Ap_center, Bp_center, &
|
||||
overlap_x, overlap_y, overlap_p2_1, overlap, dim1)
|
||||
|
||||
call overlap_cgaussian_xyz(Ae_center, conjg(Be_center), alpha, conjg(beta), power_A, power_B, Ap_center, conjg(Bp_center), &
|
||||
overlap_x, overlap_y, overlap_p2_2, overlap, dim1)
|
||||
|
||||
power_A(3) = power_A(3) + 1
|
||||
call overlap_cgaussian_xyz(Ae_center, Be_center, alpha, beta, power_A, power_B, &
|
||||
Ap_center, Bp_center, overlap_x, overlap_y, overlap_p1_1, overlap, dim1)
|
||||
call overlap_cgaussian_xyz(Ae_center, conjg(Be_center), alpha, conjg(beta), power_A, power_B, &
|
||||
Ap_center, conjg(Bp_center), overlap_x, overlap_y, overlap_p1_2, overlap, dim1)
|
||||
power_A(3) = power_A(3) + 1
|
||||
call overlap_cgaussian_xyz(Ae_center, Be_center, alpha, beta, power_A, power_B, &
|
||||
Ap_center, Bp_center, overlap_x, overlap_y, overlap_p2_1, overlap, dim1)
|
||||
call overlap_cgaussian_xyz(Ae_center, conjg(Be_center), alpha, conjg(beta), power_A, power_B, &
|
||||
Ap_center, conjg(Bp_center), overlap_x, overlap_y, overlap_p2_2, overlap, dim1)
|
||||
power_A(3) = power_A(3) - 2
|
||||
|
||||
deriv_tmp_1 = ( -2.d0 * alpha * (2.d0 * dble(power_A(3)) + 1.d0) * overlap_z0_1 &
|
||||
+ dble(power_A(3)) * (dble(power_A(3)) - 1.d0) * overlap_m2_1 &
|
||||
+ 4.d0 * alpha * alpha * overlap_p2_1 ) * overlap_x0_1 * overlap_y0_1
|
||||
|
||||
deriv_tmp_2 = ( -2.d0 * alpha * (2.d0 * dble(power_A(3)) + 1.d0) * overlap_z0_2 &
|
||||
+ dble(power_A(3)) * (dble(power_A(3)) - 1.d0) * overlap_m2_2 &
|
||||
+ 4.d0 * alpha * alpha * overlap_p2_2 ) * overlap_x0_2 * overlap_y0_2
|
||||
aa = dble(power_A(3))
|
||||
xa = Ap_center(3) - Ae_center(3)
|
||||
|
||||
deriv_tmp_1 = aa * (aa - 1.d0) * overlap_m2_1 - 4.d0 * alpha * aa * xa * overlap_m1_1 &
|
||||
+ 4.d0 * alpha * (alpha * xa * xa - aa - 0.5d0) * overlap_z0_1 &
|
||||
+ 8.d0 * alpha * alpha * (xa * overlap_p1_1 + 0.5d0 * overlap_p2_1)
|
||||
deriv_tmp_1 = deriv_tmp_1 * overlap_x0_1 * overlap_y0_1
|
||||
|
||||
deriv_tmp_2 = aa * (aa - 1.d0) * overlap_m2_2 - 4.d0 * alpha * aa * xa * overlap_m1_2 &
|
||||
+ 4.d0 * alpha * (alpha * xa * xa - aa - 0.5d0) * overlap_z0_2 &
|
||||
+ 8.d0 * alpha * alpha * (xa * overlap_p1_2 + 0.5d0 * overlap_p2_2)
|
||||
deriv_tmp_2 = deriv_tmp_2 * overlap_x0_2 * overlap_y0_2
|
||||
|
||||
deriv_tmp = 2.d0 * real(C1 * deriv_tmp_1 + C2 * deriv_tmp_2)
|
||||
|
||||
@ -214,7 +279,8 @@
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END PARALLEL DO
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
@ -79,10 +79,10 @@ subroutine overlap_cgaussian_xyz(Ae_center, Be_center, alpha, beta, power_A, pow
|
||||
alpha, beta, power_A, power_B, Ae_center, Be_center, Ap_center, Bp_center, dim)
|
||||
|
||||
if(zabs(fact_p) .lt. 1.d-14) then
|
||||
overlap_x = (1.d-10, 0.d0)
|
||||
overlap_y = (1.d-10, 0.d0)
|
||||
overlap_z = (1.d-10, 0.d0)
|
||||
overlap = (1.d-10, 0.d0)
|
||||
overlap_x = (0.d0, 0.d0)
|
||||
overlap_y = (0.d0, 0.d0)
|
||||
overlap_z = (0.d0, 0.d0)
|
||||
overlap = (0.d0, 0.d0)
|
||||
return
|
||||
endif
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user