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qp_plugins_scemama/devel/ccsd_gpu
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Anthony Scemama ec08ab13be Fixed memory leak in CCSD GPU 2024-01-30 09:17:51 +01:00
..
.gitignore C version OK 2023-07-16 09:54:58 +02:00
80.ccsd_spin.bats C version OK 2023-07-16 09:54:58 +02:00
81.ccsd_space.bats C version OK 2023-07-16 09:54:58 +02:00
EZFIO.cfg Refactoring 2023-08-04 16:54:48 +02:00
LIB Working 2023-07-16 11:42:42 +02:00
NEED Refactoring 2023-08-04 16:54:48 +02:00
README.md C version OK 2023-07-16 09:54:58 +02:00
README.rst C version OK 2023-07-16 09:54:58 +02:00
ccsd_gpu.irp.f C version OK 2023-07-16 09:54:58 +02:00
ccsd_space_orb_sub.irp.f Fix malloc on GPU 2023-08-21 12:34:55 +02:00
ccsd_space_orb_sub_chol.irp.f r1 on GPU 2023-08-04 16:42:46 +02:00
ccsd_t_space_orb.irp.f C version OK 2023-07-16 09:54:58 +02:00
ccsd_t_space_orb_abc.irp.f C version OK 2023-07-16 09:54:58 +02:00
ccsd_t_space_orb_stoch.irp.f C version OK 2023-07-16 09:54:58 +02:00
ccsd_t_spin_orb.irp.f C version OK 2023-07-16 09:54:58 +02:00
diis.irp.f Refactoring 2023-08-04 16:54:48 +02:00
energy.irp.f Refactoring 2023-08-04 16:54:48 +02:00
gpu.c Fixed memory leak in CCSD GPU 2024-01-30 09:17:51 +01:00
gpu.h Allocate managed memory only if full 2023-12-06 10:42:52 +01:00
gpu_dgemm.c Fix CCSD GPU 2023-12-06 21:43:47 +01:00
gpu_init.c Allocate managed memory only if full 2023-12-06 10:42:52 +01:00
gpu_init_sp.c Added SP files 2023-08-21 13:17:39 +02:00
gpu_module.f90 Fix malloc on GPU 2023-08-21 12:34:55 +02:00
gpu_sp.c Fix error in SP 2023-08-21 13:32:47 +02:00
guess_t.irp.f Refactoring 2023-08-04 16:54:48 +02:00
mo_integrals_cc.irp.f Added gpu_dgemm 2023-07-16 15:39:37 +02:00
occupancy.irp.f Refactoring 2023-08-04 16:54:48 +02:00
phase.irp.f Refactoring 2023-08-04 16:54:48 +02:00
save_energy.irp.f C version OK 2023-07-16 09:54:58 +02:00
update_t.irp.f Refactoring 2023-08-04 16:54:48 +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 ../.