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https://github.com/QuantumPackage/qp2.git
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fixed conjg bug in cgtos integ
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@ -30,9 +30,9 @@ END_PROVIDER
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ao_expo_pw_ord_transp(m,i,j) = ao_expo_pw_ord(m,j,i)
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ao_expo_phase_ord_transp(m,i,j) = ao_expo_phase_ord(m,j,i)
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enddo
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ao_expo_pw_ord_transp(4,i,j) = ao_expo_pw_ord_transp(1,i,j) &
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+ ao_expo_pw_ord_transp(2,i,j) &
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+ ao_expo_pw_ord_transp(3,i,j)
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ao_expo_pw_ord_transp(4,i,j) = ao_expo_pw_ord_transp(1,i,j) * ao_expo_pw_ord_transp(1,i,j) &
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+ ao_expo_pw_ord_transp(2,i,j) * ao_expo_pw_ord_transp(2,i,j) &
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+ ao_expo_pw_ord_transp(3,i,j) * ao_expo_pw_ord_transp(3,i,j)
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ao_expo_phase_ord_transp(4,i,j) = ao_expo_phase_ord_transp(1,j,i) &
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+ ao_expo_phase_ord_transp(2,j,i) &
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+ ao_expo_phase_ord_transp(3,j,i)
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@ -199,7 +199,6 @@ END_PROVIDER
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alpha = ao_expo_cgtos_ord_transp(n,j)
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alpha_inv = (1.d0, 0.d0) / alpha
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do m = 1, 3
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phiA(m) = ao_expo_phase_ord_transp(m,n,j)
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A_center(m) = nucl_coord(jj,m) - (0.d0, 0.5d0) * alpha_inv * ao_expo_pw_ord_transp(m,n,j)
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@ -210,7 +209,6 @@ END_PROVIDER
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beta = ao_expo_cgtos_ord_transp(l,i)
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beta_inv = (1.d0, 0.d0) / beta
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do m = 1, 3
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phiB(m) = ao_expo_phase_ord_transp(m,l,i)
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B_center(m) = nucl_coord(ii,m) - (0.d0, 0.5d0) * beta_inv * ao_expo_pw_ord_transp(m,l,i)
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@ -232,7 +230,7 @@ END_PROVIDER
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call overlap_cgaussian_xyz(A_center, B_center, alpha, beta, power_A, power_B, &
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overlap_x1, overlap_y1, overlap_z1, overlap1, dim1)
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call overlap_cgaussian_xyz(A_center, B_center, conjg(alpha), beta, power_A, power_B, &
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call overlap_cgaussian_xyz(conjg(A_center), B_center, conjg(alpha), beta, power_A, power_B, &
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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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@ -54,7 +54,7 @@ BEGIN_PROVIDER [double precision, ao_integrals_n_e_cgtos, (ao_num, ao_num)]
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A_center(m) = nucl_coord(jj,m) - (0.d0, 0.5d0) * alpha_inv * ao_expo_pw_ord_transp(m,n,j)
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enddo
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phiA = ao_expo_phase_ord_transp(4,n,j)
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KA2 = ao_expo_pw_ord_transp(4,n,j) * ao_expo_pw_ord_transp(4,n,j)
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KA2 = ao_expo_pw_ord_transp(4,n,j)
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do l = 1, ao_prim_num(i)
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@ -65,7 +65,7 @@ BEGIN_PROVIDER [double precision, ao_integrals_n_e_cgtos, (ao_num, ao_num)]
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B_center(m) = nucl_coord(ii,m) - (0.d0, 0.5d0) * beta_inv * ao_expo_pw_ord_transp(m,l,i)
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enddo
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phiB = ao_expo_phase_ord_transp(4,l,i)
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KB2 = ao_expo_pw_ord_transp(4,l,i) * ao_expo_pw_ord_transp(4,l,i)
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KB2 = ao_expo_pw_ord_transp(4,l,i)
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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 * (conjg(alpha_inv) * KA2 + beta_inv * KB2))
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@ -79,7 +79,7 @@ BEGIN_PROVIDER [double precision, ao_integrals_n_e_cgtos, (ao_num, ao_num)]
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I1 = NAI_pol_mult_cgtos(A_center, B_center, power_A, power_B, alpha, beta, C_center, n_pt_max_integrals)
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I2 = NAI_pol_mult_cgtos(A_center, B_center, power_A, power_B, conjg(alpha), beta, C_center, n_pt_max_integrals)
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I2 = NAI_pol_mult_cgtos(conjg(A_center), B_center, power_A, power_B, conjg(alpha), beta, C_center, n_pt_max_integrals)
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c = c - Z * 2.d0 * real(C1 * I1 + C2 * I2)
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enddo
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@ -70,33 +70,31 @@
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alpha = ao_expo_cgtos_ord_transp(n,j)
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alpha_inv = (1.d0, 0.d0) / alpha
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do m = 1, 3
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A_center(m) = nucl_coord(jj,m) - (0.d0, 0.5d0) * alpha_inv * ao_expo_pw_ord_transp(m,n,j)
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enddo
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phiA = ao_expo_phase_ord_transp(4,n,j)
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KA2 = ao_expo_pw_ord_transp(4,n,j) * ao_expo_pw_ord_transp(4,n,j)
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KA2 = ao_expo_pw_ord_transp(4,n,j)
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do l = 1, ao_prim_num(i)
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beta = ao_expo_cgtos_ord_transp(l,i)
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beta_inv = (1.d0, 0.d0) / beta
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do m = 1, 3
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B_center(m) = nucl_coord(ii,m) - (0.d0, 0.5d0) * beta_inv * ao_expo_pw_ord_transp(m,l,i)
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enddo
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phiB = ao_expo_phase_ord_transp(4,l,i)
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KB2 = ao_expo_pw_ord_transp(4,l,i) * ao_expo_pw_ord_transp(4,l,i)
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KB2 = ao_expo_pw_ord_transp(4,l,i)
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c = ao_coef_cgtos_norm_ord_transp(n,j) * ao_coef_cgtos_norm_ord_transp(l,i)
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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 * (conjg(alpha_inv) * KA2 + beta_inv * KB2))
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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(A_center, B_center, alpha, beta, power_A, power_B, &
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overlap_x0_1, overlap_y0_1, overlap_z0_1, overlap, dim1)
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call overlap_cgaussian_xyz(A_center, B_center, alpha, conjg(beta), power_A, power_B, &
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call overlap_cgaussian_xyz(A_center, conjg(B_center), alpha, conjg(beta), power_A, power_B, &
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overlap_x0_2, overlap_y0_2, overlap_z0_2, overlap, dim1)
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! ---
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@ -106,7 +104,7 @@
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call overlap_cgaussian_xyz(A_center, B_center, alpha, beta, power_A, power_B, &
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overlap_m2_1, overlap_y, overlap_z, overlap, dim1)
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call overlap_cgaussian_xyz(A_center, B_center, alpha, conjg(beta), power_A, power_B, &
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call overlap_cgaussian_xyz(A_center, conjg(B_center), alpha, conjg(beta), power_A, power_B, &
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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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@ -117,7 +115,7 @@
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call overlap_cgaussian_xyz(A_center, B_center, alpha, beta, power_A, power_B, &
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overlap_p2_1, overlap_y, overlap_z, overlap, dim1)
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call overlap_cgaussian_xyz(A_center, B_center, alpha, conjg(beta), power_A, power_B, &
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call overlap_cgaussian_xyz(A_center, conjg(B_center), alpha, conjg(beta), power_A, power_B, &
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overlap_p2_2, overlap_y, overlap_z, overlap, dim1)
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power_A(1) = power_A(1) - 2
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@ -141,7 +139,7 @@
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call overlap_cgaussian_xyz(A_center, B_center, alpha, beta, power_A, power_B, &
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overlap_x, overlap_m2_1, overlap_y, overlap, dim1)
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call overlap_cgaussian_xyz(A_center, B_center, alpha, conjg(beta), power_A, power_B, &
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call overlap_cgaussian_xyz(A_center, conjg(B_center), alpha, conjg(beta), power_A, power_B, &
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overlap_x, overlap_m2_2, overlap_y, overlap, dim1)
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else
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overlap_m2_1 = (0.d0, 0.d0)
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@ -152,7 +150,7 @@
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call overlap_cgaussian_xyz(A_center, B_center, alpha, beta, power_A, power_B, &
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overlap_x, overlap_p2_1, overlap_y, overlap, dim1)
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call overlap_cgaussian_xyz(A_center, B_center, alpha, conjg(beta), power_A, power_B, &
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call overlap_cgaussian_xyz(A_center, conjg(B_center), alpha, conjg(beta), power_A, power_B, &
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overlap_x, overlap_p2_2, overlap_y, overlap, dim1)
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power_A(2) = power_A(2) - 2
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@ -176,7 +174,7 @@
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call overlap_cgaussian_xyz(A_center, B_center, alpha, beta, power_A, power_B, &
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overlap_x, overlap_y, overlap_m2_1, overlap, dim1)
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call overlap_cgaussian_xyz(A_center, B_center, alpha, conjg(beta), power_A, power_B, &
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call overlap_cgaussian_xyz(A_center, conjg(B_center), alpha, conjg(beta), power_A, power_B, &
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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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@ -187,7 +185,7 @@
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call overlap_cgaussian_xyz(A_center, B_center, alpha, beta, power_A, power_B, &
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overlap_x, overlap_y, overlap_p2_1, overlap, dim1)
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call overlap_cgaussian_xyz(A_center, B_center, alpha, conjg(beta), power_A, power_B, &
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call overlap_cgaussian_xyz(A_center, conjg(B_center), alpha, conjg(beta), power_A, power_B, &
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overlap_x, overlap_y, overlap_p2_2, overlap, dim1)
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power_A(3) = power_A(3) - 2
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@ -227,11 +225,12 @@ BEGIN_PROVIDER [double precision, ao_kinetic_integrals_cgtos, (ao_num, ao_num)]
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END_DOC
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implicit none
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integer :: i, j
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!$OMP PARALLEL DO DEFAULT(NONE) &
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!$OMP PRIVATE(i, j) &
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!$OMP SHARED(ao_num, ao_kinetic_integrals_cgtos, ao_deriv2_cgtos_x, ao_deriv2_cgtos_y, ao_deriv2_cgtos_z)
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!$OMP PARALLEL DO DEFAULT(NONE) &
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!$OMP PRIVATE(i, j) &
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!$OMP SHARED(ao_num, ao_kinetic_integrals_cgtos, ao_deriv2_cgtos_x, ao_deriv2_cgtos_y, ao_deriv2_cgtos_z)
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do j = 1, ao_num
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do i = 1, ao_num
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ao_kinetic_integrals_cgtos(i,j) = -0.5d0 * (ao_deriv2_cgtos_x(i,j) + &
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@ -239,8 +238,9 @@ BEGIN_PROVIDER [double precision, ao_kinetic_integrals_cgtos, (ao_num, ao_num)]
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ao_deriv2_cgtos_z(i,j))
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enddo
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enddo
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!$OMP END PARALLEL DO
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!$OMP END PARALLEL DO
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END_PROVIDER
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! ---
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@ -70,7 +70,7 @@ double precision function ao_two_e_integral_cgtos(i, j, k, l)
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I_center(m) = nucl_coord(ii,m) - (0.d0, 0.5d0) * expo1_inv * ao_expo_pw_ord_transp(m,p,i)
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enddo
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phiI = ao_expo_phase_ord_transp(4,p,i)
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KI2 = ao_expo_pw_ord_transp(4,p,i) * ao_expo_pw_ord_transp(4,p,i)
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KI2 = ao_expo_pw_ord_transp(4,p,i)
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do q = 1, ao_prim_num(j)
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@ -81,7 +81,7 @@ double precision function ao_two_e_integral_cgtos(i, j, k, l)
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J_center(m) = nucl_coord(jj,m) - (0.d0, 0.5d0) * expo2_inv * ao_expo_pw_ord_transp(m,q,j)
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enddo
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phiJ = ao_expo_phase_ord_transp(4,q,j)
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KJ2 = ao_expo_pw_ord_transp(4,q,j) * ao_expo_pw_ord_transp(4,q,j)
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KJ2 = ao_expo_pw_ord_transp(4,q,j)
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call give_explicit_cpoly_and_cgaussian(P1_new, P1_center, pp1, fact_p1, iorder_p1, &
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expo1, expo2, I_power, J_power, I_center, J_center, dim1)
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@ -100,7 +100,7 @@ double precision function ao_two_e_integral_cgtos(i, j, k, l)
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K_center(m) = nucl_coord(kk,m) - (0.d0, 0.5d0) * expo3_inv * ao_expo_pw_ord_transp(m,r,k)
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enddo
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phiK = ao_expo_phase_ord_transp(4,r,k)
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KK2 = ao_expo_pw_ord_transp(4,r,k) * ao_expo_pw_ord_transp(4,r,k)
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KK2 = ao_expo_pw_ord_transp(4,r,k)
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do s = 1, ao_prim_num(l)
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@ -111,7 +111,7 @@ double precision function ao_two_e_integral_cgtos(i, j, k, l)
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L_center(m) = nucl_coord(ll,m) - (0.d0, 0.5d0) * expo4_inv * ao_expo_pw_ord_transp(m,s,l)
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enddo
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phiL = ao_expo_phase_ord_transp(4,s,l)
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KL2 = ao_expo_pw_ord_transp(4,s,l) * ao_expo_pw_ord_transp(4,s,l)
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KL2 = ao_expo_pw_ord_transp(4,s,l)
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call give_explicit_cpoly_and_cgaussian(Q1_new, Q1_center, qq1, fact_q1, iorder_q1, &
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expo3, expo4, K_power, L_power, K_center, L_center, dim1)
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@ -189,7 +189,7 @@ double precision function ao_two_e_integral_cgtos(i, j, k, l)
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I_center(m) = nucl_coord(ii,m) - (0.d0, 0.5d0) * expo1_inv * ao_expo_pw_ord_transp(m,p,i)
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enddo
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phiI = ao_expo_phase_ord_transp(4,p,i)
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KI2 = ao_expo_pw_ord_transp(4,p,i) * ao_expo_pw_ord_transp(4,p,i)
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KI2 = ao_expo_pw_ord_transp(4,p,i)
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do q = 1, ao_prim_num(j)
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@ -200,7 +200,7 @@ double precision function ao_two_e_integral_cgtos(i, j, k, l)
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J_center(m) = nucl_coord(jj,m) - (0.d0, 0.5d0) * expo2_inv * ao_expo_pw_ord_transp(m,q,j)
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enddo
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phiJ = ao_expo_phase_ord_transp(4,q,j)
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KJ2 = ao_expo_pw_ord_transp(4,q,j) * ao_expo_pw_ord_transp(4,q,j)
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KJ2 = ao_expo_pw_ord_transp(4,q,j)
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do r = 1, ao_prim_num(k)
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@ -211,7 +211,7 @@ double precision function ao_two_e_integral_cgtos(i, j, k, l)
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K_center(m) = nucl_coord(kk,m) - (0.d0, 0.5d0) * expo3_inv * ao_expo_pw_ord_transp(m,r,k)
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enddo
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phiK = ao_expo_phase_ord_transp(4,r,k)
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KK2 = ao_expo_pw_ord_transp(4,r,k) * ao_expo_pw_ord_transp(4,r,k)
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KK2 = ao_expo_pw_ord_transp(4,r,k)
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do s = 1, ao_prim_num(l)
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@ -222,7 +222,7 @@ double precision function ao_two_e_integral_cgtos(i, j, k, l)
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L_center(m) = nucl_coord(ll,m) - (0.d0, 0.5d0) * expo4_inv * ao_expo_pw_ord_transp(m,s,l)
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enddo
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phiL = ao_expo_phase_ord_transp(4,s,l)
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KL2 = ao_expo_pw_ord_transp(4,s,l) * ao_expo_pw_ord_transp(4,s,l)
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KL2 = ao_expo_pw_ord_transp(4,s,l)
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C1 = zexp((0.d0, 1.d0) * (-phiI - phiJ - phiK - phiL) &
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- 0.25d0 * (expo1_inv * KI2 + expo2_inv * KJ2 + expo3_inv * KK2 + expo4_inv * KL2))
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@ -366,7 +366,7 @@ double precision function ao_2e_cgtos_schwartz_accel(i, j, k, l)
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K_center(m) = nucl_coord(kk,m) - (0.d0, 0.5d0) * expo1_inv * ao_expo_pw_ord_transp(m,r,k)
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enddo
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phiK = ao_expo_phase_ord_transp(4,r,k)
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KK2 = ao_expo_pw_ord_transp(4,r,k) * ao_expo_pw_ord_transp(4,r,k)
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KK2 = ao_expo_pw_ord_transp(4,r,k)
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schwartz_kl(0,r) = 0.d0
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do s = 1, ao_prim_num(l)
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@ -378,7 +378,7 @@ double precision function ao_2e_cgtos_schwartz_accel(i, j, k, l)
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L_center(m) = nucl_coord(ll,m) - (0.d0, 0.5d0) * expo2_inv * ao_expo_pw_ord_transp(m,s,l)
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enddo
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phiL = ao_expo_phase_ord_transp(4,s,l)
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KL2 = ao_expo_pw_ord_transp(4,s,l) * ao_expo_pw_ord_transp(4,s,l)
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KL2 = ao_expo_pw_ord_transp(4,s,l)
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call give_explicit_cpoly_and_cgaussian(P1_new, P1_center, pp1, fact_p1, iorder_p1, &
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expo1, expo2, K_power, L_power, K_center, L_center, dim1)
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@ -452,7 +452,7 @@ double precision function ao_2e_cgtos_schwartz_accel(i, j, k, l)
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I_center(m) = nucl_coord(ii,m) - (0.d0, 0.5d0) * expo1_inv * ao_expo_pw_ord_transp(m,p,i)
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enddo
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phiI = ao_expo_phase_ord_transp(4,p,i)
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KI2 = ao_expo_pw_ord_transp(4,p,i) * ao_expo_pw_ord_transp(4,p,i)
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KI2 = ao_expo_pw_ord_transp(4,p,i)
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do q = 1, ao_prim_num(j)
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@ -463,7 +463,7 @@ double precision function ao_2e_cgtos_schwartz_accel(i, j, k, l)
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J_center(m) = nucl_coord(jj,m) - (0.d0, 0.5d0) * expo2_inv * ao_expo_pw_ord_transp(m,q,j)
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enddo
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phiJ = ao_expo_phase_ord_transp(4,q,j)
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KJ2 = ao_expo_pw_ord_transp(4,q,j) * ao_expo_pw_ord_transp(4,q,j)
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KJ2 = ao_expo_pw_ord_transp(4,q,j)
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call give_explicit_cpoly_and_cgaussian(P1_new, P1_center, pp1, fact_p1, iorder_p1, &
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expo1, expo2, I_power, J_power, I_center, J_center, dim1)
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@ -533,7 +533,7 @@ double precision function ao_2e_cgtos_schwartz_accel(i, j, k, l)
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K_center(m) = nucl_coord(kk,m) - (0.d0, 0.5d0) * expo3_inv * ao_expo_pw_ord_transp(m,r,k)
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enddo
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phiK = ao_expo_phase_ord_transp(4,r,k)
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KK2 = ao_expo_pw_ord_transp(4,r,k) * ao_expo_pw_ord_transp(4,r,k)
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KK2 = ao_expo_pw_ord_transp(4,r,k)
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do s = 1, ao_prim_num(l)
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if(schwartz_kl(s,r)*schwartz_ij < thr) cycle
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@ -545,7 +545,7 @@ double precision function ao_2e_cgtos_schwartz_accel(i, j, k, l)
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L_center(m) = nucl_coord(ll,m) - (0.d0, 0.5d0) * expo4_inv * ao_expo_pw_ord_transp(m,s,l)
|
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enddo
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phiL = ao_expo_phase_ord_transp(4,s,l)
|
||||
KL2 = ao_expo_pw_ord_transp(4,s,l) * ao_expo_pw_ord_transp(4,s,l)
|
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KL2 = ao_expo_pw_ord_transp(4,s,l)
|
||||
|
||||
call give_explicit_cpoly_and_cgaussian(Q1_new, Q1_center, qq1, fact_q1, iorder_q1, &
|
||||
expo3, expo4, K_power, L_power, K_center, L_center, dim1)
|
||||
@ -624,7 +624,7 @@ double precision function ao_2e_cgtos_schwartz_accel(i, j, k, l)
|
||||
K_center(m) = nucl_coord(kk,m) - (0.d0, 0.5d0) * expo1_inv * ao_expo_pw_ord_transp(m,r,k)
|
||||
enddo
|
||||
phiK = ao_expo_phase_ord_transp(4,r,k)
|
||||
KK2 = ao_expo_pw_ord_transp(4,r,k) * ao_expo_pw_ord_transp(4,r,k)
|
||||
KK2 = ao_expo_pw_ord_transp(4,r,k)
|
||||
|
||||
schwartz_kl(0,r) = 0.d0
|
||||
do s = 1, ao_prim_num(l)
|
||||
@ -636,7 +636,7 @@ double precision function ao_2e_cgtos_schwartz_accel(i, j, k, l)
|
||||
L_center(m) = nucl_coord(ll,m) - (0.d0, 0.5d0) * expo2_inv * ao_expo_pw_ord_transp(m,s,l)
|
||||
enddo
|
||||
phiL = ao_expo_phase_ord_transp(4,s,l)
|
||||
KL2 = ao_expo_pw_ord_transp(4,s,l) * ao_expo_pw_ord_transp(4,s,l)
|
||||
KL2 = ao_expo_pw_ord_transp(4,s,l)
|
||||
|
||||
C1 = zexp(-(0.d0, 2.d0) * (phiK + phiL) - 0.5d0 * (expo1_inv * KK2 + expo2_inv * KL2))
|
||||
C2 = zexp(-(0.d0, 2.d0) * phiL - 0.5d0 * (real(expo1_inv) * KK2 + expo2_inv * KL2))
|
||||
@ -708,7 +708,7 @@ double precision function ao_2e_cgtos_schwartz_accel(i, j, k, l)
|
||||
I_center(m) = nucl_coord(ii,m) - (0.d0, 0.5d0) * expo1_inv * ao_expo_pw_ord_transp(m,p,i)
|
||||
enddo
|
||||
phiI = ao_expo_phase_ord_transp(4,p,i)
|
||||
KI2 = ao_expo_pw_ord_transp(4,p,i) * ao_expo_pw_ord_transp(4,p,i)
|
||||
KI2 = ao_expo_pw_ord_transp(4,p,i)
|
||||
|
||||
do q = 1, ao_prim_num(j)
|
||||
|
||||
@ -719,7 +719,7 @@ double precision function ao_2e_cgtos_schwartz_accel(i, j, k, l)
|
||||
J_center(m) = nucl_coord(jj,m) - (0.d0, 0.5d0) * expo2_inv * ao_expo_pw_ord_transp(m,q,j)
|
||||
enddo
|
||||
phiJ = ao_expo_phase_ord_transp(4,q,j)
|
||||
KJ2 = ao_expo_pw_ord_transp(4,q,j) * ao_expo_pw_ord_transp(4,q,j)
|
||||
KJ2 = ao_expo_pw_ord_transp(4,q,j)
|
||||
|
||||
C1 = zexp(-(0.d0, 2.d0) * (phiI + phiJ) - 0.5d0 * (expo1_inv * KI2 + expo2_inv * KJ2))
|
||||
C2 = zexp(-(0.d0, 2.d0) * phiJ - 0.5d0 * (real(expo1_inv) * KI2 + expo2_inv * KJ2))
|
||||
@ -788,7 +788,7 @@ double precision function ao_2e_cgtos_schwartz_accel(i, j, k, l)
|
||||
K_center(m) = nucl_coord(kk,m) - (0.d0, 0.5d0) * expo3_inv * ao_expo_pw_ord_transp(m,r,k)
|
||||
enddo
|
||||
phiK = ao_expo_phase_ord_transp(4,r,k)
|
||||
KK2 = ao_expo_pw_ord_transp(4,r,k) * ao_expo_pw_ord_transp(4,r,k)
|
||||
KK2 = ao_expo_pw_ord_transp(4,r,k)
|
||||
|
||||
do s = 1, ao_prim_num(l)
|
||||
if(schwartz_kl(s,r)*schwartz_ij < thr) cycle
|
||||
@ -800,7 +800,7 @@ double precision function ao_2e_cgtos_schwartz_accel(i, j, k, l)
|
||||
L_center(m) = nucl_coord(ll,m) - (0.d0, 0.5d0) * expo4_inv * ao_expo_pw_ord_transp(m,s,l)
|
||||
enddo
|
||||
phiL = ao_expo_phase_ord_transp(4,s,l)
|
||||
KL2 = ao_expo_pw_ord_transp(4,s,l) * ao_expo_pw_ord_transp(4,s,l)
|
||||
KL2 = ao_expo_pw_ord_transp(4,s,l)
|
||||
|
||||
C1 = zexp((0.d0, 1.d0) * (-phiI - phiJ - phiK - phiL) &
|
||||
- 0.25d0 * (expo1_inv * KI2 + expo2_inv * KJ2 + expo3_inv * KK2 + expo4_inv * KL2))
|
||||
|
@ -42,12 +42,12 @@ complex*16 function overlap_cgaussian_x(A_center, B_center, alpha, beta, power_A
|
||||
|
||||
overlap_cgaussian_x *= fact_p
|
||||
|
||||
end function overlap_cgaussian_x
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
subroutine overlap_cgaussian_xyz( A_center, B_center, alpha, beta, power_A, power_B &
|
||||
, overlap_x, overlap_y, overlap_z, overlap, dim )
|
||||
subroutine overlap_cgaussian_xyz(A_center, B_center, alpha, beta, power_A, power_B, &
|
||||
overlap_x, overlap_y, overlap_z, overlap, dim )
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
@ -113,7 +113,7 @@ subroutine overlap_cgaussian_xyz( A_center, B_center, alpha, beta, power_A, powe
|
||||
|
||||
overlap = overlap_x * overlap_y * overlap_z
|
||||
|
||||
end subroutine overlap_cgaussian_xyz
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
|
Loading…
Reference in New Issue
Block a user