mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-25 05:51:46 +02:00
Set_ezfio_module_energy for DDCI and CAS_SD and and a COMPILE_RUN.md tutorial
This commit is contained in:
parent
be114d1d88
commit
6465b8e9fd
13
Compile.md
13
Compile.md
@ -1,13 +0,0 @@
|
|||||||
``$QPACKAGE_ROOT/config`` contains ``ifort.cfg`` and ``gfortran.cfg`` files which
|
|
||||||
have the compiler flags that will be used to compile the code. You can edit these
|
|
||||||
files to modify the compiling options (This configuration file is parsed by
|
|
||||||
``read_compilation_cfg.py``).
|
|
||||||
|
|
||||||
To create the Ninja file ::
|
|
||||||
|
|
||||||
create_ninja_build.py --production $QPACKAGE_ROOT/config/ifort.cfg
|
|
||||||
|
|
||||||
|
|
||||||
To compile, run ::
|
|
||||||
|
|
||||||
$QPACKAGE_ROOT/ninja/ninja
|
|
@ -52,7 +52,7 @@ program full_ci
|
|||||||
print *, 'E = ', CI_energy
|
print *, 'E = ', CI_energy
|
||||||
print *, 'E+PT2 = ', CI_energy+pt2
|
print *, 'E+PT2 = ', CI_energy+pt2
|
||||||
print *, '-----'
|
print *, '-----'
|
||||||
call ezfio_set_full_ci_energy(CI_energy)
|
call ezfio_set_cas_sd_energy(CI_energy)
|
||||||
if (abort_all) then
|
if (abort_all) then
|
||||||
exit
|
exit
|
||||||
endif
|
endif
|
||||||
|
@ -67,7 +67,7 @@ program cisd_sc2_selected
|
|||||||
! W r i t e _ o n _ d i s k !
|
! W r i t e _ o n _ d i s k !
|
||||||
! =~=~=~=~=~=~=~=~=~=~=~=~=~!
|
! =~=~=~=~=~=~=~=~=~=~=~=~=~!
|
||||||
|
|
||||||
call ezfio_set_full_ci_energy(CI_SC2_energy(1))
|
call ezfio_set_cisd_sc2_selected_energy(CI_SC2_energy(1))
|
||||||
|
|
||||||
enddo
|
enddo
|
||||||
N_det = min(N_det_max,N_det)
|
N_det = min(N_det_max,N_det)
|
||||||
@ -110,7 +110,7 @@ program cisd_sc2_selected
|
|||||||
! W r i t e _ o n _ d i s k !
|
! W r i t e _ o n _ d i s k !
|
||||||
! =~=~=~=~=~=~=~=~=~=~=~=~=~!
|
! =~=~=~=~=~=~=~=~=~=~=~=~=~!
|
||||||
|
|
||||||
call ezfio_set_full_ci_energy_pt2(CI_SC2_energy(i)+pt2(i)* (1.d0 + norm_pert) - H_pert_diag(i))
|
call ezfio_set_cisd_sc2_selected_energy_pt2(CI_SC2_energy(i)+pt2(i)* (1.d0 + norm_pert) - H_pert_diag(i))
|
||||||
endif
|
endif
|
||||||
call save_wavefunction
|
call save_wavefunction
|
||||||
deallocate(pt2,norm_pert,H_pert_diag)
|
deallocate(pt2,norm_pert,H_pert_diag)
|
||||||
|
4
src/DDCI_selected/EZFIO.cfg
Normal file
4
src/DDCI_selected/EZFIO.cfg
Normal file
@ -0,0 +1,4 @@
|
|||||||
|
[energy]
|
||||||
|
type: double precision
|
||||||
|
doc: "Calculated CAS-SD energy"
|
||||||
|
interface: output
|
@ -49,7 +49,7 @@ program full_ci
|
|||||||
print *, 'E = ', CI_energy
|
print *, 'E = ', CI_energy
|
||||||
print *, 'E+PT2 = ', CI_energy+pt2
|
print *, 'E+PT2 = ', CI_energy+pt2
|
||||||
print *, '-----'
|
print *, '-----'
|
||||||
call ezfio_set_full_ci_energy(CI_energy)
|
call ezfio_set_ddci_selected_energy(CI_energy)
|
||||||
if (abort_all) then
|
if (abort_all) then
|
||||||
exit
|
exit
|
||||||
endif
|
endif
|
||||||
|
Loading…
Reference in New Issue
Block a user