| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | qs_elf_methods.F | 56 SUBROUTINE qs_elf_calc(qs_env, elf_r, rho_cutoff) argument
59 TYPE(pw_p_type), DIMENSION(:), POINTER :: elf_r local
182 elf_r(ispin)%pw%cr3d(i, j, k) = 1.0_dp/(1.0_dp + elf_kernel)
183 IF (elf_r(ispin)%pw%cr3d(i, j, k) < ELFCUT) elf_r(ispin)%pw%cr3d(i, j, k) = 0.0_dp
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| H A D | qs_scf_post_tb.F | 1434 TYPE(pw_p_type), DIMENSION(:), POINTER :: elf_r, rho_g, rho_r local
1462 ALLOCATE (elf_r(dft_control%nspins))
1466 CALL pw_pool_create_pw(auxbas_pw_pool, elf_r(ispin)%pw, &
1469 CALL pw_zero(elf_r(ispin)%pw)
1477 CALL qs_elf_calc(qs_env, elf_r, rho_cutoff)
1500 CALL cp_pw_to_cube(elf_r(ispin)%pw, unit_nr, title, particles=particles, &
1504 CALL pw_pool_give_back_pw(auxbas_pw_pool, elf_r(ispin)%pw)
1507 DEALLOCATE (elf_r)
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| H A D | qs_scf_post_gpw.F | 1364 TYPE(pw_p_type), DIMENSION(:), POINTER :: elf_r local
1377 NULLIFY (dft_control, pw_env, auxbas_pw_pool, pw_pools, particles, subsys, elf_r)
1384 ALLOCATE (elf_r(dft_control%nspins))
1388 CALL pw_pool_create_pw(auxbas_pw_pool, elf_r(ispin)%pw, &
1391 CALL pw_zero(elf_r(ispin)%pw)
1399 CALL qs_elf_calc(qs_env, elf_r, rho_cutoff)
1426 CALL cp_pw_to_cube(elf_r(ispin)%pw, unit_nr, title, particles=particles, &
1430 CALL pw_pool_give_back_pw(auxbas_pw_pool, elf_r(ispin)%pw)
1434 DEALLOCATE (elf_r)
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | qs_elf_methods.F | 56 SUBROUTINE qs_elf_calc(qs_env, elf_r, rho_cutoff) argument
59 TYPE(pw_p_type), DIMENSION(:), POINTER :: elf_r local
182 elf_r(ispin)%pw%cr3d(i, j, k) = 1.0_dp/(1.0_dp + elf_kernel)
183 IF (elf_r(ispin)%pw%cr3d(i, j, k) < ELFCUT) elf_r(ispin)%pw%cr3d(i, j, k) = 0.0_dp
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| H A D | qs_scf_post_tb.F | 1411 TYPE(pw_p_type), DIMENSION(:), POINTER :: elf_r, rho_g, rho_r local
1439 ALLOCATE (elf_r(dft_control%nspins))
1443 CALL pw_pool_create_pw(auxbas_pw_pool, elf_r(ispin)%pw, &
1446 CALL pw_zero(elf_r(ispin)%pw)
1454 CALL qs_elf_calc(qs_env, elf_r, rho_cutoff)
1477 CALL cp_pw_to_cube(elf_r(ispin)%pw, unit_nr, title, particles=particles, &
1481 CALL pw_pool_give_back_pw(auxbas_pw_pool, elf_r(ispin)%pw)
1484 DEALLOCATE (elf_r)
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| H A D | qs_scf_post_gpw.F | 1320 TYPE(pw_p_type), DIMENSION(:), POINTER :: elf_r local
1333 NULLIFY (dft_control, pw_env, auxbas_pw_pool, pw_pools, particles, subsys, elf_r)
1340 ALLOCATE (elf_r(dft_control%nspins))
1344 CALL pw_pool_create_pw(auxbas_pw_pool, elf_r(ispin)%pw, &
1347 CALL pw_zero(elf_r(ispin)%pw)
1355 CALL qs_elf_calc(qs_env, elf_r, rho_cutoff)
1382 CALL cp_pw_to_cube(elf_r(ispin)%pw, unit_nr, title, particles=particles, &
1386 CALL pw_pool_give_back_pw(auxbas_pw_pool, elf_r(ispin)%pw)
1390 DEALLOCATE (elf_r)
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