diff --git a/Compile.md b/Compile.md deleted file mode 100644 index 148e4430..00000000 --- a/Compile.md +++ /dev/null @@ -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 diff --git a/src/CAS_SD/cas_sd.irp.f b/src/CAS_SD/cas_sd.irp.f index c823489f..3a7a0fbc 100644 --- a/src/CAS_SD/cas_sd.irp.f +++ b/src/CAS_SD/cas_sd.irp.f @@ -52,7 +52,7 @@ program full_ci print *, 'E = ', CI_energy print *, 'E+PT2 = ', CI_energy+pt2 print *, '-----' - call ezfio_set_full_ci_energy(CI_energy) + call ezfio_set_cas_sd_energy(CI_energy) if (abort_all) then exit endif diff --git a/src/CISD_SC2_selected/cisd_sc2_selection.irp.f b/src/CISD_SC2_selected/cisd_sc2_selection.irp.f index f4c96f54..3da36f80 100644 --- a/src/CISD_SC2_selected/cisd_sc2_selection.irp.f +++ b/src/CISD_SC2_selected/cisd_sc2_selection.irp.f @@ -67,7 +67,7 @@ program cisd_sc2_selected ! 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 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 ! ! =~=~=~=~=~=~=~=~=~=~=~=~=~! - 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 call save_wavefunction deallocate(pt2,norm_pert,H_pert_diag) diff --git a/src/DDCI_selected/EZFIO.cfg b/src/DDCI_selected/EZFIO.cfg new file mode 100644 index 00000000..c9d53993 --- /dev/null +++ b/src/DDCI_selected/EZFIO.cfg @@ -0,0 +1,4 @@ +[energy] +type: double precision +doc: "Calculated CAS-SD energy" +interface: output \ No newline at end of file diff --git a/src/DDCI_selected/ddci.irp.f b/src/DDCI_selected/ddci.irp.f index 1a44e3b1..cab29542 100644 --- a/src/DDCI_selected/ddci.irp.f +++ b/src/DDCI_selected/ddci.irp.f @@ -49,7 +49,7 @@ program full_ci print *, 'E = ', CI_energy print *, 'E+PT2 = ', CI_energy+pt2 print *, '-----' - call ezfio_set_full_ci_energy(CI_energy) + call ezfio_set_ddci_selected_energy(CI_energy) if (abort_all) then exit endif