LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2025-01-03 00:55:38 +01:00
Code Releases Activity

Merge pull request #125 from kgasperich/dev-real-kpts

Browse Source 
Dev real kpts
This commit is contained in:
Kevin Gasperich 2020-08-07 19:20:06 -05:00 committed by GitHub
commit c8060d6ff9
No known key found for this signature in database
GPG Key ID: 4AEE18F83AFDEB23
2 changed files with 3 additions and 2 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

3
src/determinants/s2.irp.f
View File

@ -7,6 +7,7 @@ double precision function diag_S_mat_elem(key_i,Nint)
integer(bit_kind), intent(in) :: key_i(Nint,2)
BEGIN_DOC
! Returns <i|S^2|i>
! returns <i|S_+ S_-|i> = <i|S^2|i> - S_z*(S_z-1)
END_DOC
integer :: nup, i
integer(bit_kind) :: xorvec(N_int_max)
@ -33,7 +34,7 @@ subroutine get_s2(key_i,key_j,Nint,s2)
implicit none
use bitmasks
BEGIN_DOC
! Returns $\langle S^2 \rangle - S_z^2 S_z$
! Returns $\langle S^2 \rangle - (S_z^2-S_z)$
END_DOC
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: key_i(Nint,2)

2
src/tools/print_energy.irp.f
View File

@ -42,7 +42,7 @@ end
subroutine run_complex
implicit none
integer :: i
integer :: i,j
complex*16 :: i_h_psi_array(n_states)
double precision :: e(n_states)
double precision :: norm(n_states)