/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qs_linres_polar_utils.F | 385 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)
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H A D | qs_linres_issc_utils.F | 113 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 …]
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H A D | qs_linres_current_utils.F | 156 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 …]
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H A D | qs_linres_methods.F | 276 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)
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_linres_polar_utils.F | 385 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)
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H A D | qs_linres_issc_utils.F | 113 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 …]
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H A D | qs_linres_current_utils.F | 156 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 …]
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H A D | qs_linres_methods.F | 287 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)
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