Skip to content

fix bug in Matrix_Orbs22::cal_grad_overlap_matrix() #7254

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Merged
mohanchen merged 1 commit into from
Apr 19, 2026
+34 −38
Merged

fix bug in Matrix_Orbs22::cal_grad_overlap_matrix() #7254

Changes from all commits
Commits
Show all changes
1 commit
Select commit
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
72 changes: 34 additions & 38 deletions source/source_lcao/module_ri/Matrix_Orbs22.hpp
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -118,7 +118,7 @@ RI::Tensor<Tdata> Matrix_Orbs22::cal_overlap_matrix(
case Matrix_Order::B2A2A1B1: m(iB2,iA2,iA1,iB1) = overlap; break;
case Matrix_Order::B2A2B1A1: m(iB2,iA2,iB1,iA1) = overlap; break;
case Matrix_Order::B2B1A1A2: m(iB2,iB1,iA1,iA2) = overlap; break;
case Matrix_Order::B2B1A2A1: m(iB2,iB1,iA2,iA1) = overlap; break;
case Matrix_Order::B2B1A2A1: m(iB2,iB1,iA2,iA1) = overlap; break;
default: throw std::invalid_argument(std::string(__FILE__)+" line "+std::to_string(__LINE__));
}
}
Expand Down Expand Up @@ -217,44 +217,40 @@ std::array<RI::Tensor<Tdata>,3> Matrix_Orbs22::cal_grad_overlap_matrix(
const size_t NB2 = co10.first;
for( size_t MB2=0; MB2!=2*LB2+1; ++MB2 )
{
const Tdata overlap = co10.second.cal_overlap( tauA*lat0, tauB*lat0, MA1, MA2, MB1, MB2 );
switch(matrix_order)
{
const std::array<double,3> grad_overlap = RI_Util::Vector3_to_array3(co10.second.cal_grad_overlap( tauA*lat0, tauB*lat0, MA1, MA2, MB1, MB2 ));
const size_t iA1 = index_A1[TA][LA1][NA1][MA1];
const size_t iA2 = index_A2[TA][LA2][NA2][MA2];
const size_t iB1 = index_B1[TB][LB1][NB1][MB1];
const size_t iB2 = index_B2[TB][LB2][NB2][MB2];
for(size_t i=0; i<m.size(); ++i)
const std::array<double,3> grad_overlap = RI_Util::Vector3_to_array3(co10.second.cal_grad_overlap( tauA*lat0, tauB*lat0, MA1, MA2, MB1, MB2 ));
const size_t iA1 = index_A1[TA][LA1][NA1][MA1];
const size_t iA2 = index_A2[TA][LA2][NA2][MA2];
const size_t iB1 = index_B1[TB][LB1][NB1][MB1];
const size_t iB2 = index_B2[TB][LB2][NB2][MB2];
for(size_t i=0; i<m.size(); ++i)
{
switch(matrix_order)
{
switch(matrix_order)
{
case Matrix_Order::A1A2B1B2: m[i](iA1,iA2,iB1,iB2) = grad_overlap; break;
case Matrix_Order::A1A2B2B1: m[i](iA1,iA2,iB2,iB1) = grad_overlap; break;
case Matrix_Order::A1B1A2B2: m[i](iA1,iB1,iA2,iB2) = grad_overlap; break;
case Matrix_Order::A1B1B2A2: m[i](iA1,iB1,iB2,iA2) = grad_overlap; break;
case Matrix_Order::A1B2A2B1: m[i](iA1,iB2,iA2,iB1) = grad_overlap; break;
case Matrix_Order::A1B2B1A2: m[i](iA1,iB2,iB1,iA2) = grad_overlap; break;
case Matrix_Order::A2A1B1B2: m[i](iA2,iA1,iB1,iB2) = grad_overlap; break;
case Matrix_Order::A2A1B2B1: m[i](iA2,iA1,iB2,iB1) = grad_overlap; break;
case Matrix_Order::A2B1A1B2: m[i](iA2,iB1,iA1,iB2) = grad_overlap; break;
case Matrix_Order::A2B1B2A1: m[i](iA2,iB1,iB2,iA1) = grad_overlap; break;
case Matrix_Order::A2B2A1B1: m[i](iA2,iB2,iA1,iB1) = grad_overlap; break;
case Matrix_Order::A2B2B1A1: m[i](iA2,iB2,iB1,iA1) = grad_overlap; break;
case Matrix_Order::B1A1A2B2: m[i](iB1,iA1,iA2,iB2) = grad_overlap; break;
case Matrix_Order::B1A1B2A2: m[i](iB1,iA1,iB2,iA2) = grad_overlap; break;
case Matrix_Order::B1A2A1B2: m[i](iB1,iA2,iA1,iB2) = grad_overlap; break;
case Matrix_Order::B1A2B2A1: m[i](iB1,iA2,iB2,iA1) = grad_overlap; break;
case Matrix_Order::B1B2A1A2: m[i](iB1,iB2,iA1,iA2) = grad_overlap; break;
case Matrix_Order::B1B2A2A1: m[i](iB1,iB2,iA2,iA1) = grad_overlap; break;
case Matrix_Order::B2A1A2B1: m[i](iB2,iA1,iA2,iB1) = grad_overlap; break;
case Matrix_Order::B2A1B1A2: m[i](iB2,iA1,iB1,iA2) = grad_overlap; break;
case Matrix_Order::B2A2A1B1: m[i](iB2,iA2,iA1,iB1) = grad_overlap; break;
case Matrix_Order::B2A2B1A1: m[i](iB2,iA2,iB1,iA1) = grad_overlap; break;
case Matrix_Order::B2B1A1A2: m[i](iB2,iB1,iA1,iA2) = grad_overlap; break;
case Matrix_Order::B2B1A2A1: m[i](iB2,iB1,iA2,iA1) = grad_overlap; break;
default: throw std::invalid_argument(std::string(__FILE__)+" line "+std::to_string(__LINE__));
}
case Matrix_Order::A1A2B1B2: m[i](iA1,iA2,iB1,iB2) = grad_overlap; break;
case Matrix_Order::A1A2B2B1: m[i](iA1,iA2,iB2,iB1) = grad_overlap; break;
case Matrix_Order::A1B1A2B2: m[i](iA1,iB1,iA2,iB2) = grad_overlap; break;
case Matrix_Order::A1B1B2A2: m[i](iA1,iB1,iB2,iA2) = grad_overlap; break;
case Matrix_Order::A1B2A2B1: m[i](iA1,iB2,iA2,iB1) = grad_overlap; break;
case Matrix_Order::A1B2B1A2: m[i](iA1,iB2,iB1,iA2) = grad_overlap; break;
case Matrix_Order::A2A1B1B2: m[i](iA2,iA1,iB1,iB2) = grad_overlap; break;
case Matrix_Order::A2A1B2B1: m[i](iA2,iA1,iB2,iB1) = grad_overlap; break;
case Matrix_Order::A2B1A1B2: m[i](iA2,iB1,iA1,iB2) = grad_overlap; break;
case Matrix_Order::A2B1B2A1: m[i](iA2,iB1,iB2,iA1) = grad_overlap; break;
case Matrix_Order::A2B2A1B1: m[i](iA2,iB2,iA1,iB1) = grad_overlap; break;
case Matrix_Order::A2B2B1A1: m[i](iA2,iB2,iB1,iA1) = grad_overlap; break;
case Matrix_Order::B1A1A2B2: m[i](iB1,iA1,iA2,iB2) = grad_overlap; break;
case Matrix_Order::B1A1B2A2: m[i](iB1,iA1,iB2,iA2) = grad_overlap; break;
case Matrix_Order::B1A2A1B2: m[i](iB1,iA2,iA1,iB2) = grad_overlap; break;
case Matrix_Order::B1A2B2A1: m[i](iB1,iA2,iB2,iA1) = grad_overlap; break;
case Matrix_Order::B1B2A1A2: m[i](iB1,iB2,iA1,iA2) = grad_overlap; break;
case Matrix_Order::B1B2A2A1: m[i](iB1,iB2,iA2,iA1) = grad_overlap; break;
case Matrix_Order::B2A1A2B1: m[i](iB2,iA1,iA2,iB1) = grad_overlap; break;
case Matrix_Order::B2A1B1A2: m[i](iB2,iA1,iB1,iA2) = grad_overlap; break;
case Matrix_Order::B2A2A1B1: m[i](iB2,iA2,iA1,iB1) = grad_overlap; break;
case Matrix_Order::B2A2B1A1: m[i](iB2,iA2,iB1,iA1) = grad_overlap; break;
case Matrix_Order::B2B1A1A2: m[i](iB2,iB1,iA1,iA2) = grad_overlap; break;
case Matrix_Order::B2B1A2A1: m[i](iB2,iB1,iA2,iA1) = grad_overlap; break;
default: throw std::invalid_argument(std::string(__FILE__)+" line "+std::to_string(__LINE__));
}
}
}
Expand Down
Loading