/*
* Copyright 2009-2019 The VOTCA Development Team
* (http://www.votca.org)
*
* Licensed under the Apache License, Version 2.0 (the "License")
*
* You may not use this file except in compliance with the License.
* You may obtain a copy of the License at
*
* http://www.apache.org/licenses/LICENSE-2.0
*
*Unless required by applicable law or agreed to in writing, software
* distributed under the License is distributed on an "AS IS" BASIS,
* WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
* See the License for the specific language governing permissions and
* limitations under the License.
*
*/
#include <votca/xtp/aomatrix.h>
#include <votca/xtp/aomatrix3d.h>
#include <votca/xtp/aotransform.h>
namespace votca {
namespace xtp {
void AODipole::FillBlock(std::vector<Eigen::Block<Eigen::MatrixXd> >& matrix,
const AOShell& shell_row,
const AOShell& shell_col) const {
/* Calculating the AO matrix of the gradient operator requires
* the raw overlap matrix (i.e. in unnormalized cartesians)
*/
// shell info, only lmax tells how far to go
Index lmax_row = shell_row.getLmax();
Index lmax_col = shell_col.getLmax();
if (std::max(lmax_col, lmax_row) > 4) {
throw std::runtime_error(
"Dipole transition dipoles only implemented for S,P,D,F,G functions in "
"DFT basis!");
}
// set size of internal block for recursion
Index nrows = AOTransform::getBlockSize(lmax_row);
Index ncols = AOTransform::getBlockSize(lmax_col);
// initialize local matrix block for unnormalized cartesians
std::array<Eigen::MatrixXd, 3> dip;
for (Index i_comp = 0; i_comp < 3; i_comp++) {
dip[i_comp] = Eigen::MatrixXd::Zero(nrows, ncols);
}
// get shell positions
const Eigen::Vector3d& pos_row = shell_row.getPos();
const Eigen::Vector3d& pos_col = shell_col.getPos();
const Eigen::Vector3d diff = pos_row - pos_col;
double distsq = diff.squaredNorm();
std::array<int, 9> n_orbitals = AOTransform::n_orbitals();
std::array<int, 165> nx = AOTransform::nx();
std::array<int, 165> ny = AOTransform::ny();
std::array<int, 165> nz = AOTransform::nz();
std::array<int, 165> i_less_x = AOTransform::i_less_x();
std::array<int, 165> i_less_y = AOTransform::i_less_y();
std::array<int, 165> i_less_z = AOTransform::i_less_z();
// iterate over Gaussians in this shell_row
for (const auto& gaussian_row : shell_row) {
const double decay_row = gaussian_row.getDecay();
for (const auto& gaussian_col : shell_col) {
const double decay_col = gaussian_col.getDecay();
const double fak = 0.5 / (decay_row + decay_col);
const double fak2 = 2.0 * fak;
double exparg = fak2 * decay_row * decay_col * distsq;
// check if distance between postions is big, then skip step
if (exparg > 30.0) {
continue;
}
const Eigen::Vector3d PmA =
fak2 * (decay_row * pos_row + decay_col * pos_col) - pos_row;
const Eigen::Vector3d PmB =
fak2 * (decay_row * pos_row + decay_col * pos_col) - pos_col;
const Eigen::Vector3d pmc =
fak2 * (decay_row * pos_row + decay_col * pos_col) - _r;
AOOverlap overlap;
Eigen::MatrixXd ol =
overlap.Primitive_Overlap(gaussian_row, gaussian_col);
// s-s dipole moment integrals
for (Index i_comp = 0; i_comp < 3; i_comp++) {
dip[i_comp](0, 0) = pmc[i_comp] * ol(0, 0);
}
// Integrals p - s
if (lmax_row > 0) {
for (Index k = 0; k < 3; k++) {
dip[k](Cart::x, 0) =
PmA(0) * dip[k](0, 0) + (k == 0) * fak * ol(0, 0);
dip[k](Cart::y, 0) =
PmA(1) * dip[k](0, 0) + (k == 1) * fak * ol(0, 0);
dip[k](Cart::z, 0) =
PmA(2) * dip[k](0, 0) + (k == 2) * fak * ol(0, 0);
}
}
//------------------------------------------------------
// Integrals d - s
if (lmax_row > 1) {
for (Index k = 0; k < 3; k++) {
double term = fak * dip[k](0, 0);
dip[k](Cart::xx, 0) = PmA(0) * dip[k](Cart::x, 0) +
(k == 0) * fak * ol(Cart::x, 0) + term;
dip[k](Cart::xy, 0) =
PmA(0) * dip[k](Cart::y, 0) + (k == 0) * fak * ol(Cart::y, 0);
dip[k](Cart::xz, 0) =
PmA(0) * dip[k](Cart::z, 0) + (k == 0) * fak * ol(Cart::z, 0);
dip[k](Cart::yy, 0) = PmA(1) * dip[k](Cart::y, 0) +
(k == 1) * fak * ol(Cart::y, 0) + term;
dip[k](Cart::yz, 0) =
PmA(1) * dip[k](Cart::z, 0) + (k == 1) * fak * ol(Cart::z, 0);
dip[k](Cart::zz, 0) = PmA(2) * dip[k](Cart::z, 0) +
(k == 2) * fak * ol(Cart::z, 0) + term;
}
}
//------------------------------------------------------
// Integrals f - s
if (lmax_row > 2) {
for (Index k = 0; k < 3; k++) {
dip[k](Cart::xxx, 0) = PmA(0) * dip[k](Cart::xx, 0) +
(k == 0) * fak * ol(Cart::xx, 0) +
2 * fak * dip[k](Cart::x, 0);
dip[k](Cart::xxy, 0) =
PmA(1) * dip[k](Cart::xx, 0) + (k == 1) * fak * ol(Cart::xx, 0);
dip[k](Cart::xxz, 0) =
PmA(2) * dip[k](Cart::xx, 0) + (k == 2) * fak * ol(Cart::xx, 0);
dip[k](Cart::xyy, 0) =
PmA(0) * dip[k](Cart::yy, 0) + (k == 0) * fak * ol(Cart::yy, 0);
dip[k](Cart::xyz, 0) =
PmA(0) * dip[k](Cart::yz, 0) + (k == 0) * fak * ol(Cart::yz, 0);
dip[k](Cart::xzz, 0) =
PmA(0) * dip[k](Cart::zz, 0) + (k == 0) * fak * ol(Cart::zz, 0);
dip[k](Cart::yyy, 0) = PmA(1) * dip[k](Cart::yy, 0) +
(k == 1) * fak * ol(Cart::yy, 0) +
2 * fak * dip[k](Cart::y, 0);
dip[k](Cart::yyz, 0) =
PmA(2) * dip[k](Cart::yy, 0) + (k == 2) * fak * ol(Cart::yy, 0);
dip[k](Cart::yzz, 0) =
PmA(1) * dip[k](Cart::zz, 0) + (k == 1) * fak * ol(Cart::zz, 0);
dip[k](Cart::zzz, 0) = PmA(2) * dip[k](Cart::zz, 0) +
(k == 2) * fak * ol(Cart::zz, 0) +
2 * fak * dip[k](Cart::z, 0);
}
}
//------------------------------------------------------
// Integrals g - s
if (lmax_row > 3) {
for (Index k = 0; k < 3; k++) {
double term_xx = fak * dip[k](Cart::xx, 0);
double term_yy = fak * dip[k](Cart::yy, 0);
double term_zz = fak * dip[k](Cart::zz, 0);
dip[k](Cart::xxxx, 0) = PmA(0) * dip[k](Cart::xxx, 0) +
(k == 0) * fak * ol(Cart::xxx, 0) +
3 * term_xx;
dip[k](Cart::xxxy, 0) =
PmA(1) * dip[k](Cart::xxx, 0) + (k == 1) * fak * ol(Cart::xxx, 0);
dip[k](Cart::xxxz, 0) =
PmA(2) * dip[k](Cart::xxx, 0) + (k == 2) * fak * ol(Cart::xxx, 0);
dip[k](Cart::xxyy, 0) = PmA(0) * dip[k](Cart::xyy, 0) +
(k == 0) * fak * ol(Cart::xyy, 0) + term_yy;
dip[k](Cart::xxyz, 0) =
PmA(1) * dip[k](Cart::xxz, 0) + (k == 1) * fak * ol(Cart::xxz, 0);
dip[k](Cart::xxzz, 0) = PmA(0) * dip[k](Cart::xzz, 0) +
(k == 0) * fak * ol(Cart::xzz, 0) + term_zz;
dip[k](Cart::xyyy, 0) =
PmA(0) * dip[k](Cart::yyy, 0) + (k == 0) * fak * ol(Cart::yyy, 0);
dip[k](Cart::xyyz, 0) =
PmA(0) * dip[k](Cart::yyz, 0) + (k == 0) * fak * ol(Cart::yyz, 0);
dip[k](Cart::xyzz, 0) =
PmA(0) * dip[k](Cart::yzz, 0) + (k == 0) * fak * ol(Cart::yzz, 0);
dip[k](Cart::xzzz, 0) =
PmA(0) * dip[k](Cart::zzz, 0) + (k == 0) * fak * ol(Cart::zzz, 0);
dip[k](Cart::yyyy, 0) = PmA(1) * dip[k](Cart::yyy, 0) +
(k == 1) * fak * ol(Cart::yyy, 0) +
3 * term_yy;
dip[k](Cart::yyyz, 0) =
PmA(2) * dip[k](Cart::yyy, 0) + (k == 2) * fak * ol(Cart::yyy, 0);
dip[k](Cart::yyzz, 0) = PmA(1) * dip[k](Cart::yzz, 0) +
(k == 1) * fak * ol(Cart::yzz, 0) + term_zz;
dip[k](Cart::yzzz, 0) =
PmA(1) * dip[k](Cart::zzz, 0) + (k == 1) * fak * ol(Cart::zzz, 0);
dip[k](Cart::zzzz, 0) = PmA(2) * dip[k](Cart::zzz, 0) +
(k == 2) * fak * ol(Cart::zzz, 0) +
3 * term_zz;
}
}
//------------------------------------------------------
if (lmax_col > 0) {
// Integrals s - p
for (Index k = 0; k < 3; k++) {
dip[k](0, Cart::x) =
PmB(0) * dip[k](0, 0) + (k == 0) * fak * ol(0, 0);
dip[k](0, Cart::y) =
PmB(1) * dip[k](0, 0) + (k == 1) * fak * ol(0, 0);
dip[k](0, Cart::z) =
PmB(2) * dip[k](0, 0) + (k == 2) * fak * ol(0, 0);
}
//------------------------------------------------------
// Integrals p - p d - p f - p g - p
for (Index i = 1; i < n_orbitals[lmax_row]; i++) {
for (Index k = 0; k < 3; k++) {
dip[k](i, Cart::x) = PmB(0) * dip[k](i, 0) +
(k == 0) * fak * ol(i, 0) +
nx[i] * fak * dip[k](i_less_x[i], 0);
dip[k](i, Cart::y) = PmB(1) * dip[k](i, 0) +
(k == 1) * fak * ol(i, 0) +
ny[i] * fak * dip[k](i_less_y[i], 0);
dip[k](i, Cart::z) = PmB(2) * dip[k](i, 0) +
(k == 2) * fak * ol(i, 0) +
nz[i] * fak * dip[k](i_less_z[i], 0);
}
}
//------------------------------------------------------
} // end if (lmax_col > 0)
if (lmax_col > 1) {
// Integrals s - d
for (Index k = 0; k < 3; k++) {
double term = fak * dip[k](0, 0);
dip[k](0, Cart::xx) = PmB(0) * dip[k](0, Cart::x) +
(k == 0) * fak * ol(0, Cart::x) + term;
dip[k](0, Cart::xy) =
PmB(0) * dip[k](0, Cart::y) + (k == 0) * fak * ol(0, Cart::y);
dip[k](0, Cart::xz) =
PmB(0) * dip[k](0, Cart::z) + (k == 0) * fak * ol(0, Cart::z);
dip[k](0, Cart::yy) = PmB(1) * dip[k](0, Cart::y) +
(k == 1) * fak * ol(0, Cart::y) + term;
dip[k](0, Cart::yz) =
PmB(1) * dip[k](0, Cart::z) + (k == 1) * fak * ol(0, Cart::z);
dip[k](0, Cart::zz) = PmB(2) * dip[k](0, Cart::z) +
(k == 2) * fak * ol(0, Cart::z) + term;
}
//------------------------------------------------------
// Integrals p - d d - d f - d g - d
for (Index i = 1; i < n_orbitals[lmax_row]; i++) {
for (Index k = 0; k < 3; k++) {
double term = fak * dip[k](i, 0);
dip[k](i, Cart::xx) =
PmB(0) * dip[k](i, Cart::x) + (k == 0) * fak * ol(i, Cart::x) +
nx[i] * fak * dip[k](i_less_x[i], Cart::x) + term;
dip[k](i, Cart::xy) = PmB(0) * dip[k](i, Cart::y) +
(k == 0) * fak * ol(i, Cart::y) +
nx[i] * fak * dip[k](i_less_x[i], Cart::y);
dip[k](i, Cart::xz) = PmB(0) * dip[k](i, Cart::z) +
(k == 0) * fak * ol(i, Cart::z) +
nx[i] * fak * dip[k](i_less_x[i], Cart::z);
dip[k](i, Cart::yy) =
PmB(1) * dip[k](i, Cart::y) + (k == 1) * fak * ol(i, Cart::y) +
ny[i] * fak * dip[k](i_less_y[i], Cart::y) + term;
dip[k](i, Cart::yz) = PmB(1) * dip[k](i, Cart::z) +
(k == 1) * fak * ol(i, Cart::z) +
ny[i] * fak * dip[k](i_less_y[i], Cart::z);
dip[k](i, Cart::zz) =
PmB(2) * dip[k](i, Cart::z) + (k == 2) * fak * ol(i, Cart::z) +
nz[i] * fak * dip[k](i_less_z[i], Cart::z) + term;
}
}
//------------------------------------------------------
} // end if (lmax_col > 1)
if (lmax_col > 2) {
// Integrals s - f
for (Index k = 0; k < 3; k++) {
dip[k](0, Cart::xxx) = PmB(0) * dip[k](0, Cart::xx) +
(k == 0) * fak * ol(0, Cart::xx) +
2 * fak * dip[k](0, Cart::x);
dip[k](0, Cart::xxy) =
PmB(1) * dip[k](0, Cart::xx) + (k == 1) * fak * ol(0, Cart::xx);
dip[k](0, Cart::xxz) =
PmB(2) * dip[k](0, Cart::xx) + (k == 2) * fak * ol(0, Cart::xx);
dip[k](0, Cart::xyy) =
PmB(0) * dip[k](0, Cart::yy) + (k == 0) * fak * ol(0, Cart::yy);
dip[k](0, Cart::xyz) =
PmB(0) * dip[k](0, Cart::yz) + (k == 0) * fak * ol(0, Cart::yz);
dip[k](0, Cart::xzz) =
PmB(0) * dip[k](0, Cart::zz) + (k == 0) * fak * ol(0, Cart::zz);
dip[k](0, Cart::yyy) = PmB(1) * dip[k](0, Cart::yy) +
(k == 1) * fak * ol(0, Cart::yy) +
2 * fak * dip[k](0, Cart::y);
dip[k](0, Cart::yyz) =
PmB(2) * dip[k](0, Cart::yy) + (k == 2) * fak * ol(0, Cart::yy);
dip[k](0, Cart::yzz) =
PmB(1) * dip[k](0, Cart::zz) + (k == 1) * fak * ol(0, Cart::zz);
dip[k](0, Cart::zzz) = PmB(2) * dip[k](0, Cart::zz) +
(k == 2) * fak * ol(0, Cart::zz) +
2 * fak * dip[k](0, Cart::z);
}
//------------------------------------------------------
// Integrals p - f d - f f - f g - f
for (Index i = 1; i < n_orbitals[lmax_row]; i++) {
for (Index k = 0; k < 3; k++) {
double term_x = 2 * fak * dip[k](i, Cart::x);
double term_y = 2 * fak * dip[k](i, Cart::y);
double term_z = 2 * fak * dip[k](i, Cart::z);
dip[k](i, Cart::xxx) = PmB(0) * dip[k](i, Cart::xx) +
(k == 0) * fak * ol(i, Cart::xx) +
nx[i] * fak * dip[k](i_less_x[i], Cart::xx) +
term_x;
dip[k](i, Cart::xxy) = PmB(1) * dip[k](i, Cart::xx) +
(k == 1) * fak * ol(i, Cart::xx) +
ny[i] * fak * dip[k](i_less_y[i], Cart::xx);
dip[k](i, Cart::xxz) = PmB(2) * dip[k](i, Cart::xx) +
(k == 2) * fak * ol(i, Cart::xx) +
nz[i] * fak * dip[k](i_less_z[i], Cart::xx);
dip[k](i, Cart::xyy) = PmB(0) * dip[k](i, Cart::yy) +
(k == 0) * fak * ol(i, Cart::yy) +
nx[i] * fak * dip[k](i_less_x[i], Cart::yy);
dip[k](i, Cart::xyz) = PmB(0) * dip[k](i, Cart::yz) +
(k == 0) * fak * ol(i, Cart::yz) +
nx[i] * fak * dip[k](i_less_x[i], Cart::yz);
dip[k](i, Cart::xzz) = PmB(0) * dip[k](i, Cart::zz) +
(k == 0) * fak * ol(i, Cart::zz) +
nx[i] * fak * dip[k](i_less_x[i], Cart::zz);
dip[k](i, Cart::yyy) = PmB(1) * dip[k](i, Cart::yy) +
(k == 1) * fak * ol(i, Cart::yy) +
ny[i] * fak * dip[k](i_less_y[i], Cart::yy) +
term_y;
dip[k](i, Cart::yyz) = PmB(2) * dip[k](i, Cart::yy) +
(k == 2) * fak * ol(i, Cart::yy) +
nz[i] * fak * dip[k](i_less_z[i], Cart::yy);
dip[k](i, Cart::yzz) = PmB(1) * dip[k](i, Cart::zz) +
(k == 1) * fak * ol(i, Cart::zz) +
ny[i] * fak * dip[k](i_less_y[i], Cart::zz);
dip[k](i, Cart::zzz) = PmB(2) * dip[k](i, Cart::zz) +
(k == 2) * fak * ol(i, Cart::zz) +
nz[i] * fak * dip[k](i_less_z[i], Cart::zz) +
term_z;
}
}
//------------------------------------------------------
} // end if (lmax_col > 2)
if (lmax_col > 3) {
// Integrals s - g
for (Index k = 0; k < 3; k++) {
double term_xx = fak * dip[k](0, Cart::xx);
double term_yy = fak * dip[k](0, Cart::yy);
double term_zz = fak * dip[k](0, Cart::zz);
dip[k](0, Cart::xxxx) = PmB(0) * dip[k](0, Cart::xxx) +
(k == 0) * fak * ol(0, Cart::xxx) +
3 * term_xx;
dip[k](0, Cart::xxxy) =
PmB(1) * dip[k](0, Cart::xxx) + (k == 1) * fak * ol(0, Cart::xxx);
dip[k](0, Cart::xxxz) =
PmB(2) * dip[k](0, Cart::xxx) + (k == 2) * fak * ol(0, Cart::xxx);
dip[k](0, Cart::xxyy) = PmB(0) * dip[k](0, Cart::xyy) +
(k == 0) * fak * ol(0, Cart::xyy) + term_yy;
dip[k](0, Cart::xxyz) =
PmB(1) * dip[k](0, Cart::xxz) + (k == 1) * fak * ol(0, Cart::xxz);
dip[k](0, Cart::xxzz) = PmB(0) * dip[k](0, Cart::xzz) +
(k == 0) * fak * ol(0, Cart::xzz) + term_zz;
dip[k](0, Cart::xyyy) =
PmB(0) * dip[k](0, Cart::yyy) + (k == 0) * fak * ol(0, Cart::yyy);
dip[k](0, Cart::xyyz) =
PmB(0) * dip[k](0, Cart::yyz) + (k == 0) * fak * ol(0, Cart::yyz);
dip[k](0, Cart::xyzz) =
PmB(0) * dip[k](0, Cart::yzz) + (k == 0) * fak * ol(0, Cart::yzz);
dip[k](0, Cart::xzzz) =
PmB(0) * dip[k](0, Cart::zzz) + (k == 0) * fak * ol(0, Cart::zzz);
dip[k](0, Cart::yyyy) = PmB(1) * dip[k](0, Cart::yyy) +
(k == 1) * fak * ol(0, Cart::yyy) +
3 * term_yy;
dip[k](0, Cart::yyyz) =
PmB(2) * dip[k](0, Cart::yyy) + (k == 2) * fak * ol(0, Cart::yyy);
dip[k](0, Cart::yyzz) = PmB(1) * dip[k](0, Cart::yzz) +
(k == 1) * fak * ol(0, Cart::yzz) + term_zz;
dip[k](0, Cart::yzzz) =
PmB(1) * dip[k](0, Cart::zzz) + (k == 1) * fak * ol(0, Cart::zzz);
dip[k](0, Cart::zzzz) = PmB(2) * dip[k](0, Cart::zzz) +
(k == 2) * fak * ol(0, Cart::zzz) +
3 * term_zz;
}
//------------------------------------------------------
// Integrals p - g d - g f - g g - g
for (Index i = 1; i < n_orbitals[lmax_row]; i++) {
for (Index k = 0; k < 3; k++) {
double term_xx = fak * dip[k](i, Cart::xx);
double term_yy = fak * dip[k](i, Cart::yy);
double term_zz = fak * dip[k](i, Cart::zz);
dip[k](i, Cart::xxxx) =
PmB(0) * dip[k](i, Cart::xxx) +
(k == 0) * fak * ol(i, Cart::xxx) +
nx[i] * fak * dip[k](i_less_x[i], Cart::xxx) + 3 * term_xx;
dip[k](i, Cart::xxxy) =
PmB(1) * dip[k](i, Cart::xxx) +
(k == 1) * fak * ol(i, Cart::xxx) +
ny[i] * fak * dip[k](i_less_y[i], Cart::xxx);
dip[k](i, Cart::xxxz) =
PmB(2) * dip[k](i, Cart::xxx) +
(k == 2) * fak * ol(i, Cart::xxx) +
nz[i] * fak * dip[k](i_less_z[i], Cart::xxx);
dip[k](i, Cart::xxyy) =
PmB(0) * dip[k](i, Cart::xyy) +
(k == 0) * fak * ol(i, Cart::xyy) +
nx[i] * fak * dip[k](i_less_x[i], Cart::xyy) + term_yy;
dip[k](i, Cart::xxyz) =
PmB(1) * dip[k](i, Cart::xxz) +
(k == 1) * fak * ol(i, Cart::xxz) +
ny[i] * fak * dip[k](i_less_y[i], Cart::xxz);
dip[k](i, Cart::xxzz) =
PmB(0) * dip[k](i, Cart::xzz) +
(k == 0) * fak * ol(i, Cart::xzz) +
nx[i] * fak * dip[k](i_less_x[i], Cart::xzz) + term_zz;
dip[k](i, Cart::xyyy) =
PmB(0) * dip[k](i, Cart::yyy) +
(k == 0) * fak * ol(i, Cart::yyy) +
nx[i] * fak * dip[k](i_less_x[i], Cart::yyy);
dip[k](i, Cart::xyyz) =
PmB(0) * dip[k](i, Cart::yyz) +
(k == 0) * fak * ol(i, Cart::yyz) +
nx[i] * fak * dip[k](i_less_x[i], Cart::yyz);
dip[k](i, Cart::xyzz) =
PmB(0) * dip[k](i, Cart::yzz) +
(k == 0) * fak * ol(i, Cart::yzz) +
nx[i] * fak * dip[k](i_less_x[i], Cart::yzz);
dip[k](i, Cart::xzzz) =
PmB(0) * dip[k](i, Cart::zzz) +
(k == 0) * fak * ol(i, Cart::zzz) +
nx[i] * fak * dip[k](i_less_x[i], Cart::zzz);
dip[k](i, Cart::yyyy) =
PmB(1) * dip[k](i, Cart::yyy) +
(k == 1) * fak * ol(i, Cart::yyy) +
ny[i] * fak * dip[k](i_less_y[i], Cart::yyy) + 3 * term_yy;
dip[k](i, Cart::yyyz) =
PmB(2) * dip[k](i, Cart::yyy) +
(k == 2) * fak * ol(i, Cart::yyy) +
nz[i] * fak * dip[k](i_less_z[i], Cart::yyy);
dip[k](i, Cart::yyzz) =
PmB(1) * dip[k](i, Cart::yzz) +
(k == 1) * fak * ol(i, Cart::yzz) +
ny[i] * fak * dip[k](i_less_y[i], Cart::yzz) + term_zz;
dip[k](i, Cart::yzzz) =
PmB(1) * dip[k](i, Cart::zzz) +
(k == 1) * fak * ol(i, Cart::zzz) +
ny[i] * fak * dip[k](i_less_y[i], Cart::zzz);
dip[k](i, Cart::zzzz) =
PmB(2) * dip[k](i, Cart::zzz) +
(k == 2) * fak * ol(i, Cart::zzz) +
nz[i] * fak * dip[k](i_less_z[i], Cart::zzz) + 3 * term_zz;
}
}
//------------------------------------------------------
} // end if (lmax_col > 3)
Eigen::MatrixXd trafo_row = AOTransform::getTrafo(gaussian_row);
Eigen::MatrixXd trafo_col = AOTransform::getTrafo(gaussian_col);
// cartesian -> spherical
for (Index i = 0; i < 3; i++) {
Eigen::MatrixXd dip_sph =
trafo_row.transpose() *
dip[i].bottomRightCorner(shell_row.getCartesianNumFunc(),
shell_col.getCartesianNumFunc()) *
trafo_col;
matrix[i] += dip_sph;
}
} // shell_col Gaussians
} // shell_row Gaussians
}
} // namespace xtp
} // namespace votca