PTEROSOR/QuantumPackage
10
0
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-22 20:34:58 +01:00
Code Releases Activity

Fix calculation of mem requirements

Browse Source
This commit is contained in:
Anthony Scemama 2021-02-17 15:49:58 +01:00
parent 875494d534
commit 6c7b162ec5
1 changed files with 4 additions and 2 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

6
src/davidson/diagonalization_hcsf_dressed.irp.f
View File

@ -155,8 +155,10 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
call resident_memory(rss)
do
r1 = 8.d0 * &! bytes
( dble(sze)*(N_st_diag*itermax) &! U
+ 1.0d0*dble(sze*m)*(N_st_diag*itermax) &! W
( dble(sze)*(N_st_diag) &! U
+ dble(sze_csf)*(N_st_diag*itermax) &! U_csf
+ dble(sze)*(N_st_diag) &! W
+ dble(sze_csf)*(N_st_diag*itermax) &! W_csf
+ 3.0d0*(N_st_diag*itermax)**2 &! h,y,s_tmp
+ 1.d0*(N_st_diag*itermax) &! lambda
+ 1.d0*(N_st_diag) &! residual_norm