/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | population_analyses.F | 93 TYPE(cp_fm_type), POINTER :: fm_s_half, fm_work1, fm_work2 local 109 NULLIFY (fm_work1) 174 CALL cp_fm_create(matrix=fm_work1, & 185 CALL cp_fm_power(fm_s_half, fm_work1, 0.5_dp, scf_control%eps_eigval, ndep) 195 CALL cp_dbcsr_sm_fm_multiply(sm_p, fm_s_half, fm_work1, nsgf) 203 matrix_b=fm_work1, & 229 CALL cp_fm_release(matrix=fm_work1)
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H A D | qs_linres_op.F | 135 TYPE(cp_fm_type), POINTER :: fm_work1, mo_coeff local 151 logger, particle_set, lr_section, fm_work1, & 371 CALL cp_fm_create(fm_work1, tmp_fm_struct) 396 CALL cp_fm_set_all(fm_work1, 0.0_dp) 398 fm_work1, ncol=nmo, alpha=-1.0_dp) 400 1.0_dp, fm_work1) 402 CALL cp_fm_set_all(fm_work1, 0.0_dp) 404 fm_work1, ncol=nmo, alpha=-1.0_dp) 406 -1.0_dp, fm_work1) 413 CALL cp_fm_release(fm_work1)
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H A D | dft_plus_u.F | 234 TYPE(cp_fm_type), POINTER :: fm_s_half, fm_work1, fm_work2 local 257 NULLIFY (fm_work1) 350 fm_work1 => scf_env%scf_work1(1)%matrix 356 IF ((.NOT. ASSOCIATED(fm_work1)) .OR. & 363 IF (.NOT. ASSOCIATED(fm_work1)) THEN 364 CALL cp_fm_create(matrix=fm_work1, & 411 CALL cp_dbcsr_sm_fm_multiply(sm_p, fm_s_half, fm_work1, nsgf) 419 matrix_b=fm_work1, & 774 CALL cp_dbcsr_sm_fm_multiply(sm_v, fm_s_half, fm_work1, nsgf) 775 CALL cp_fm_transpose(fm_work1, fm_work2) [all …]
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | population_analyses.F | 93 TYPE(cp_fm_type), POINTER :: fm_s_half, fm_work1, fm_work2 local 109 NULLIFY (fm_work1) 174 CALL cp_fm_create(matrix=fm_work1, & 185 CALL cp_fm_power(fm_s_half, fm_work1, 0.5_dp, scf_control%eps_eigval, ndep) 195 CALL cp_dbcsr_sm_fm_multiply(sm_p, fm_s_half, fm_work1, nsgf) 203 matrix_b=fm_work1, & 229 CALL cp_fm_release(matrix=fm_work1)
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H A D | qs_linres_op.F | 135 TYPE(cp_fm_type), POINTER :: fm_work1, mo_coeff local 151 logger, particle_set, lr_section, fm_work1, & 371 CALL cp_fm_create(fm_work1, tmp_fm_struct) 396 CALL cp_fm_set_all(fm_work1, 0.0_dp) 398 fm_work1, ncol=nmo, alpha=-1.0_dp) 400 1.0_dp, fm_work1) 402 CALL cp_fm_set_all(fm_work1, 0.0_dp) 404 fm_work1, ncol=nmo, alpha=-1.0_dp) 406 -1.0_dp, fm_work1) 413 CALL cp_fm_release(fm_work1)
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H A D | dft_plus_u.F | 234 TYPE(cp_fm_type), POINTER :: fm_s_half, fm_work1, fm_work2 local 257 NULLIFY (fm_work1) 350 fm_work1 => scf_env%scf_work1(1)%matrix 356 IF ((.NOT. ASSOCIATED(fm_work1)) .OR. & 363 IF (.NOT. ASSOCIATED(fm_work1)) THEN 364 CALL cp_fm_create(matrix=fm_work1, & 411 CALL cp_dbcsr_sm_fm_multiply(sm_p, fm_s_half, fm_work1, nsgf) 419 matrix_b=fm_work1, & 774 CALL cp_dbcsr_sm_fm_multiply(sm_v, fm_s_half, fm_work1, nsgf) 775 CALL cp_fm_transpose(fm_work1, fm_work2) [all …]
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H A D | qs_tddfpt2_stda_utils.F | 280 TYPE(cp_fm_type), POINTER :: fm_s_half, fm_work1 local 341 CALL cp_fm_create(matrix=fm_work1, matrix_struct=fmstruct, name="TMP MATRIX") 344 CALL cp_fm_power(fm_s_half, fm_work1, 0.5_dp, scf_control%eps_eigval, ndep) 351 CALL cp_fm_release(matrix=fm_work1)
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