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qp2/src/ccsd
Anthony Scemama 38aa8ef547
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Update ccsd_space_orb_sub.irp.f
2024-06-06 16:36:45 +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
ccsd_space_orb_sub_chol.irp.f Fix openMP compilation in CCSD 2023-08-21 10:05:48 +02:00
ccsd_space_orb_sub.irp.f Update ccsd_space_orb_sub.irp.f 2024-06-06 16:36:45 +02:00
ccsd_space_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_spin_orb.irp.f add ccsd 2023-03-13 14:08:32 +01:00
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_space_orb.irp.f Added W_abc routines for (T) 2023-05-12 19:17:20 +02:00
ccsd_t_spin_orb.irp.f add ccsd 2023-03-13 14:08:32 +01:00
ccsd.irp.f 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
save_energy.irp.f Improved I/O in CCSD 2023-06-12 14:05:36 +02:00

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 ../.