scemama/qp_plugins_scemama
1
0
Fork 0
mirror of https://gitlab.com/scemama/qp_plugins_scemama.git synced 2024-12-22 12:23:37 +01:00
Code Issues Releases Wiki Activity

Merge branch 'master' of gitlab.com:scemama/qp_plugins_scemama

Browse Source
This commit is contained in:
Anthony Scemama 2021-10-12 16:00:32 +02:00
commit 8094f81c72
1 changed files with 3 additions and 3 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

6
devel/dmc_dress/dmc_dress.irp.f
View File

@ -7,9 +7,9 @@ program dmc_dress
END_DOC END_DOC
read_wf = .True. read_wf = .True.
touch read_wf touch read_wf
call pre ! call pre
call routine call routine
call save_wavefunction_general(N_det,N_states,psi_det_sorted,size(psi_coef_sorted,1),psi_coef_sorted) call save_wavefunction_general(N_det,N_states,psi_det,size(psi_coef,1),psi_coef)
end end
subroutine pre subroutine pre
@ -31,6 +31,6 @@ subroutine routine
implicit none implicit none
psi_coef(1:N_det,1) = ci_eigenvectors_dressed(1:N_det,1) psi_coef(1:N_det,1) = ci_eigenvectors_dressed(1:N_det,1)
print*,'N_det = ',N_det print*,'N_det = ',N_det
print *, 'E = ', ci_energy_dressed(1) + nuclear_repulsion print *, 'E = ', ci_energy_dressed(1)
SOFT_TOUCH psi_coef SOFT_TOUCH psi_coef
end end