PTEROSOR/QuantumPackage
10
0
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-23 04:43:45 +01:00
Code Releases Activity

minor change in handling of calls to diagonalize_ci

Browse Source
This commit is contained in:
Kevin Gasperich 2020-07-10 14:06:39 -05:00
parent 14c6eaeb74
commit 4349e13c93
1 changed files with 10 additions and 1 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

11
src/davidson/diagonalize_ci.irp.f
View File

@ -411,6 +411,15 @@ END_PROVIDER
END_PROVIDER END_PROVIDER
subroutine diagonalize_ci
implicit none
if (is_complex) then
call diagonalize_ci_complex
else
call diagonalize_ci_real
endif
end
subroutine diagonalize_CI_complex subroutine diagonalize_CI_complex
implicit none implicit none
BEGIN_DOC BEGIN_DOC
@ -429,7 +438,7 @@ subroutine diagonalize_CI_complex
SOFT_TOUCH psi_coef_complex CI_electronic_energy_complex ci_energy CI_eigenvectors_complex CI_s2_complex psi_energy psi_s2 SOFT_TOUCH psi_coef_complex CI_electronic_energy_complex ci_energy CI_eigenvectors_complex CI_s2_complex psi_energy psi_s2
end end
subroutine diagonalize_CI subroutine diagonalize_CI_real
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Replace the coefficients of the |CI| states by the coefficients of the ! Replace the coefficients of the |CI| states by the coefficients of the