molprocorepotential_module::molprocorepotential Type Reference
Inheritance diagram for molprocorepotential_module::molprocorepotential:
Collaboration diagram for molprocorepotential_module::molprocorepotential:
Public Member Functions | |
| procedure, public | parse_ecp => parse_molpro_casscf_energies |
| procedure, public | parse_input => parse_molpro_input |
| procedure, public | modify_target_energies => molpro_energies |
 Public Member Functions inherited from basecorepotential_module::basecorepotential | |
| procedure, public | construct => construct_core |
| procedure(generic_ecp), deferred | parse_ecp |
| procedure(generic_input), deferred | parse_input |
| procedure(generic_energy), deferred | modify_target_energies |
| procedure, public | modify_ecp_diagonal |
| procedure, public | modify_ecp_diagonal_l2 |
Public Attributes | |
| integer, dimension(:), allocatable | molpro_symmetry_map |
| real(wp) | nuclear_energy |
| Public Attributes inherited from basecorepotential_module::basecorepotential | |
| real(wp), dimension(:,:), allocatable | target_energies |
| real(wp) | l2_ecp_deficit |
| integer | num_target_sym |
| integer, dimension(:), allocatable | num_target_per_symmetries |
| integer, dimension(:), allocatable | spatial_symmetry |
| integer, dimension(:), allocatable | spin_symmetry |
| real(wp) | ground_energy |
Private Member Functions | |
| procedure, private | search_state_energy |
| procedure, private | search_rhf_state_energy |
| procedure, private | read_state_energy |
| procedure, private | search_core_energy |
| procedure, private | detect_symmetry_ordering |
Detailed Description
Definition at line 45 of file MOLPROCorePotential_module.f90.
Member Function/Subroutine Documentation
◆ detect_symmetry_ordering()
|
private |
Definition at line 56 of file MOLPROCorePotential_module.f90.
◆ modify_target_energies()
| procedure, public molprocorepotential_module::molprocorepotential::modify_target_energies |
Definition at line 51 of file MOLPROCorePotential_module.f90.
◆ parse_ecp()
| procedure, public molprocorepotential_module::molprocorepotential::parse_ecp |
Definition at line 49 of file MOLPROCorePotential_module.f90.
◆ parse_input()
| procedure, public molprocorepotential_module::molprocorepotential::parse_input |
Definition at line 50 of file MOLPROCorePotential_module.f90.
◆ read_state_energy()
|
private |
Definition at line 54 of file MOLPROCorePotential_module.f90.
◆ search_core_energy()
|
private |
Definition at line 55 of file MOLPROCorePotential_module.f90.
◆ search_rhf_state_energy()
|
private |
Definition at line 53 of file MOLPROCorePotential_module.f90.
◆ search_state_energy()
|
private |
Definition at line 52 of file MOLPROCorePotential_module.f90.
Member Data Documentation
◆ molpro_symmetry_map
| integer, dimension(:), allocatable molprocorepotential_module::molprocorepotential::molpro_symmetry_map |
Definition at line 46 of file MOLPROCorePotential_module.f90.
◆ nuclear_energy
| real(wp) molprocorepotential_module::molprocorepotential::nuclear_energy |
Definition at line 47 of file MOLPROCorePotential_module.f90.
The documentation for this type was generated from the following file:
- /home/jakub/Dokumenty/codes/ukrmol-in-git/source/mpi-ci-diag/Modules/CorePotentials/MOLPROCorePotential_module.f90
