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Searched refs:h1_psi0 (Results 1 – 8 of 8) sorted by relevance

/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_linres_polar_utils.F385 TYPE(cp_fm_p_type), DIMENSION(:), POINTER :: h1_psi0, psi0_order, psi1, psi1_ptr local
401 NULLIFY (logger, mpools, psi1, h1_psi0, mo_coeff, para_env)
430 ALLOCATE (psi1(nspins), h1_psi0(nspins))
435 NULLIFY (tmp_fm_struct, psi1(ispin)%matrix, h1_psi0(ispin)%matrix)
440 CALL cp_fm_create(h1_psi0(ispin)%matrix, tmp_fm_struct)
474 CALL cp_fm_to_fm(dBerry_psi0(idir, ispin)%matrix, h1_psi0(ispin)%matrix)
480 CALL linres_solver(p_env, qs_env, psi1, h1_psi0, psi0_order, iounit, should_stop)
500 CALL cp_fm_release(h1_psi0(ispin)%matrix)
502 DEALLOCATE (psi1, h1_psi0, psi0_order)
H A Dqs_linres_issc_utils.F113 TYPE(cp_fm_p_type), DIMENSION(:), POINTER :: fc_psi0, h1_psi0, psi0_order, psi1, & local
130 NULLIFY (logger, mpools, psi1, h1_psi0, mo_coeff, para_env)
171 ALLOCATE (psi1(nspins), h1_psi0(nspins))
176 NULLIFY (tmp_fm_struct, psi1(ispin)%matrix, h1_psi0(ispin)%matrix)
181 CALL cp_fm_create(h1_psi0(ispin)%matrix, tmp_fm_struct)
209 CALL cp_fm_to_fm(efg_psi0(ispin, ijdir)%matrix, h1_psi0(ispin)%matrix)
267 CALL cp_fm_to_fm(pso_psi0(ispin, idir)%matrix, h1_psi0(ispin)%matrix)
323 CALL cp_fm_to_fm(fc_psi0(ispin)%matrix, h1_psi0(ispin)%matrix)
381 CALL cp_fm_to_fm(dso_psi0(ispin, idir)%matrix, h1_psi0(ispin)%matrix)
431 CALL cp_fm_release(h1_psi0(ispin)%matrix)
[all …]
H A Dqs_linres_current_utils.F156 TYPE(cp_fm_p_type), DIMENSION(:), POINTER :: fm_work_ii, fm_work_iii, h1_psi0, & local
178 logger, mpools, psi1, h1_psi0, vecbuf_dklxp0, mo_coeff, para_env, &
224 ALLOCATE (psi1(nspins), h1_psi0(nspins))
227 NULLIFY (tmp_fm_struct, psi1(ispin)%matrix, h1_psi0(ispin)%matrix)
232 CALL cp_fm_create(h1_psi0(ispin)%matrix, tmp_fm_struct)
447 CALL cp_fm_set_all(h1_psi0(ispin)%matrix, 0.0_dp)
483 CALL cp_fm_to_fm(fm_work_iii(ispin)%matrix, h1_psi0(ispin)%matrix)
497 CALL cp_fm_scale_and_add(1.0_dp, h1_psi0(ispin)%matrix,&
503 … CALL linres_solver(p_env, qs_env, psi1, h1_psi0, psi0_order, output_unit, should_stop)
565 CALL cp_fm_release(h1_psi0(ispin)%matrix)
[all …]
H A Dqs_linres_methods.F276 SUBROUTINE linres_solver(p_env, qs_env, psi1, h1_psi0, psi0_order, iounit, should_stop) argument
279 TYPE(cp_fm_p_type), DIMENSION(:), POINTER :: psi1, h1_psi0, psi0_order local
418 CALL cp_fm_to_fm(h1_psi0(ispin)%matrix, r(ispin)%matrix)
550 CALL cp_fm_to_fm(h1_psi0(ispin)%matrix, r(ispin)%matrix)
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_linres_polar_utils.F385 TYPE(cp_fm_p_type), DIMENSION(:), POINTER :: h1_psi0, psi0_order, psi1, psi1_ptr local
401 NULLIFY (logger, mpools, psi1, h1_psi0, mo_coeff, para_env)
430 ALLOCATE (psi1(nspins), h1_psi0(nspins))
435 NULLIFY (tmp_fm_struct, psi1(ispin)%matrix, h1_psi0(ispin)%matrix)
440 CALL cp_fm_create(h1_psi0(ispin)%matrix, tmp_fm_struct)
474 CALL cp_fm_to_fm(dBerry_psi0(idir, ispin)%matrix, h1_psi0(ispin)%matrix)
480 CALL linres_solver(p_env, qs_env, psi1, h1_psi0, psi0_order, iounit, should_stop)
500 CALL cp_fm_release(h1_psi0(ispin)%matrix)
502 DEALLOCATE (psi1, h1_psi0, psi0_order)
H A Dqs_linres_issc_utils.F113 TYPE(cp_fm_p_type), DIMENSION(:), POINTER :: fc_psi0, h1_psi0, psi0_order, psi1, & local
130 NULLIFY (logger, mpools, psi1, h1_psi0, mo_coeff, para_env)
171 ALLOCATE (psi1(nspins), h1_psi0(nspins))
176 NULLIFY (tmp_fm_struct, psi1(ispin)%matrix, h1_psi0(ispin)%matrix)
181 CALL cp_fm_create(h1_psi0(ispin)%matrix, tmp_fm_struct)
209 CALL cp_fm_to_fm(efg_psi0(ispin, ijdir)%matrix, h1_psi0(ispin)%matrix)
267 CALL cp_fm_to_fm(pso_psi0(ispin, idir)%matrix, h1_psi0(ispin)%matrix)
323 CALL cp_fm_to_fm(fc_psi0(ispin)%matrix, h1_psi0(ispin)%matrix)
381 CALL cp_fm_to_fm(dso_psi0(ispin, idir)%matrix, h1_psi0(ispin)%matrix)
431 CALL cp_fm_release(h1_psi0(ispin)%matrix)
[all …]
H A Dqs_linres_current_utils.F156 TYPE(cp_fm_p_type), DIMENSION(:), POINTER :: fm_work_ii, fm_work_iii, h1_psi0, & local
178 logger, mpools, psi1, h1_psi0, vecbuf_dklxp0, mo_coeff, para_env, &
224 ALLOCATE (psi1(nspins), h1_psi0(nspins))
227 NULLIFY (tmp_fm_struct, psi1(ispin)%matrix, h1_psi0(ispin)%matrix)
232 CALL cp_fm_create(h1_psi0(ispin)%matrix, tmp_fm_struct)
447 CALL cp_fm_set_all(h1_psi0(ispin)%matrix, 0.0_dp)
483 CALL cp_fm_to_fm(fm_work_iii(ispin)%matrix, h1_psi0(ispin)%matrix)
497 CALL cp_fm_scale_and_add(1.0_dp, h1_psi0(ispin)%matrix,&
503 … CALL linres_solver(p_env, qs_env, psi1, h1_psi0, psi0_order, output_unit, should_stop)
565 CALL cp_fm_release(h1_psi0(ispin)%matrix)
[all …]
H A Dqs_linres_methods.F287 SUBROUTINE linres_solver(p_env, qs_env, psi1, h1_psi0, psi0_order, iounit, should_stop) argument
290 TYPE(cp_fm_p_type), DIMENSION(:), POINTER :: psi1, h1_psi0, psi0_order local
429 CALL cp_fm_to_fm(h1_psi0(ispin)%matrix, r(ispin)%matrix)
561 CALL cp_fm_to_fm(h1_psi0(ispin)%matrix, r(ispin)%matrix)