History

Anthony Scemama cf479a80af continuous-integration/drone/push Build is failing Details Avoid divergence in (T)		2024-04-17 18:06:53 +02:00
..
org	Fixed qp_export_as_tgz	2023-12-05 17:19:47 +01:00
80.ccsd_spin.bats	add ccsd	2023-03-13 14:08:32 +01:00
81.ccsd_space.bats	add ccsd	2023-03-13 14:08:32 +01:00
EZFIO.cfg	Improved I/O in CCSD	2023-06-12 14:05:36 +02:00
NEED	add ccsd	2023-03-13 14:08:32 +01:00
README.md	add ccsd	2023-03-13 14:08:32 +01:00
ccsd.irp.f	add ccsd	2023-03-13 14:08:32 +01:00
ccsd_space_orb.irp.f	add ccsd	2023-03-13 14:08:32 +01:00
ccsd_space_orb_sub.irp.f	Reduce memory	2023-07-11 23:50:31 +02:00
ccsd_space_orb_sub_chol.irp.f	Fix openMP compilation in CCSD	2023-08-21 10:05:48 +02:00
ccsd_spin_orb.irp.f	add ccsd	2023-03-13 14:08:32 +01:00
ccsd_spin_orb_sub.irp.f	Changed formats E to ES	2023-07-04 22:17:31 +02:00
ccsd_t_space_orb.irp.f	Added W_abc routines for (T)	2023-05-12 19:17:20 +02:00
ccsd_t_space_orb_abc.irp.f	Reduced memory in cholesky SCF	2023-07-07 17:47:51 +02:00
ccsd_t_space_orb_stoch.irp.f	Avoid divergence in (T)	2024-04-17 18:06:53 +02:00
ccsd_t_spin_orb.irp.f	add ccsd	2023-03-13 14:08:32 +01:00
save_energy.irp.f	Improved I/O in CCSD	2023-06-12 14:05:36 +02:00

README.md

CCSD in spin orbitals and spatial orbitals

CCSD and CCSD(T) in spin orbitals for open and closed shell systems. CCSD and CCSD(T) in spatial orbitals for closed shell systems.

Calculations

The program will automatically choose the version in spin or spatial orbitals To run the general program:

qp run ccsd

Nevertheless, you can enforce the run in spin orbitals with

qp run ccsd_spin_orb

Settings

The settings can be changed with:

qp set utils_cc cc_#param #val

For more informations on the settings, look at the module utils_cc and its documentation.

Org files

The org files are stored in the directory org in order to avoid overwriting on user changes. The org files can be modified, to export the change to the source code, run

./TANGLE_org_mode.sh and
mv *.irp.f ../.