/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | ls_matrix_exp.F | 106 CALL dbcsr_create(ac, template=A_re, matrix_type="N") 109 CALL dbcsr_create(bd, template=A_re, matrix_type="N") 112 CALL dbcsr_create(a_plus_b, template=A_re, matrix_type="N") 368 CALL dbcsr_create(tmp, template=propagator) 371 CALL dbcsr_create(tmp2, template=propagator) 374 CALL dbcsr_create(comm, template=propagator) 377 CALL dbcsr_create(comm2, template=propagator) 460 CALL dbcsr_create(tmp, template=propagator_re) 463 CALL dbcsr_create(tmp2, template=propagator_re) 466 CALL dbcsr_create(comm, template=propagator_re) [all …]
|
H A D | ct_methods.F | 136 CALL dbcsr_create(matrix_pp, & 139 CALL dbcsr_create(matrix_qp, & 142 CALL dbcsr_create(matrix_qq, & 145 CALL dbcsr_create(matrix_pq, & 411 CALL dbcsr_create(oo1, & 416 CALL dbcsr_create(oo1_sqrt, & 792 CALL dbcsr_create(grad, template=x) 797 CALL dbcsr_create(prec, template=x) 802 CALL dbcsr_create(step, template=x) 806 CALL dbcsr_create(n, template=x) [all …]
|
H A D | almo_scf_optimizer.F | 3038 CALL dbcsr_create(Fvo0, & 3044 CALL dbcsr_create(ST0, & 3047 CALL dbcsr_create(m_X, & 4975 CALL dbcsr_create(qq_diag, & 5126 CALL dbcsr_create(s_dd_sqrt, & 5163 CALL dbcsr_create(s_dd_sqrt, & 5183 CALL dbcsr_create(tmp, & 5187 CALL dbcsr_create(t1, & 5207 CALL dbcsr_create(s_rr_sqrt, & 6042 CALL dbcsr_create(temp1, & [all …]
|
H A D | rt_propagation_types.F | 38 USE dbcsr_api, ONLY: dbcsr_create,& 235 CALL dbcsr_create(rtp%exp_H_old(i)%matrix, template=template, matrix_type="N") 245 CALL dbcsr_create(rtp%S_inv, template=template, matrix_type="S") 248 CALL dbcsr_create(rtp%S_half, template=template, matrix_type="S") 251 CALL dbcsr_create(rtp%S_minus_half, template=template, matrix_type="S") 259 CALL dbcsr_create(rtp%B_mat, template=template, matrix_type="N") 266 CALL dbcsr_create(rtp%SinvH(i)%matrix, template=template, matrix_type="N") 268 CALL dbcsr_create(rtp%SinvB(i)%matrix, template=template, matrix_type="N") 272 CALL dbcsr_create(rtp%C_mat(i)%matrix, template=template, matrix_type="N") 276 CALL dbcsr_create(rtp%S_der(i)%matrix, template=template, matrix_type="N") [all …]
|
H A D | pao_methods.F | 232 CALL dbcsr_create(pao%matrix_N_diag, & 282 CALL dbcsr_create(pao%matrix_Y, & 380 CALL dbcsr_create(pao%matrix_X, & 415 CALL dbcsr_create(pao%matrix_H0, & 726 CALL dbcsr_create(matrix_M, template=matrix_s(1)%matrix, matrix_type="N") 731 CALL dbcsr_create(matrix_PH, template=ls_scf_env%matrix_s, matrix_type="N") 773 CALL dbcsr_create(matrix_M1_dc, & 789 CALL dbcsr_create(matrix_M2_dc, & 808 CALL dbcsr_create(matrix_M3_dc, & 871 CALL dbcsr_create(matrix_M_diag, & [all …]
|
H A D | dm_ls_scf_methods.F | 102 CALL dbcsr_create(ls_scf_env%matrix_bs_sqrt, template=ls_scf_env%matrix_s, & 122 CALL dbcsr_create(ls_scf_env%matrix_s_sqrt, template=ls_scf_env%matrix_s, & 144 CALL dbcsr_create(matrix_tmp1, template=ls_scf_env%matrix_s, & 146 CALL dbcsr_create(matrix_tmp2, template=ls_scf_env%matrix_s, & 169 CALL dbcsr_create(ls_scf_env%matrix_s_inv, template=ls_scf_env%matrix_s, & 178 CALL dbcsr_create(matrix_tmp1, template=ls_scf_env%matrix_s, & 238 CALL dbcsr_create(matrix_bs, template=matrix_s) 668 CALL dbcsr_create(matrix_x, template=matrix_ks, matrix_type="S") 724 CALL dbcsr_create(matrix_xsq, template=matrix_ks, matrix_type="S") 726 CALL dbcsr_create(matrix_xidsq, template=matrix_ks, matrix_type="S") [all …]
|
H A D | almo_scf_methods.F | 170 CALL dbcsr_create(matrix_tmp1, & 180 CALL dbcsr_create(matrix_tmp2, & 197 CALL dbcsr_create(matrix_tmp4, & 223 CALL dbcsr_create(matrix_tmp3, & 236 CALL dbcsr_create(matrix_tmp6, & 252 CALL dbcsr_create(matrix_tmp4, & 271 CALL dbcsr_create(matrix_tmp4, & 1896 CALL dbcsr_create(tmp_ov2, & 2643 CALL dbcsr_create(matrix_r, & 2646 CALL dbcsr_create(m_tmp_no_1, & [all …]
|
H A D | admm_dm_methods.F | 19 dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_frobenius_norm, dbcsr_get_block_p, & 179 CALL dbcsr_create(matrix_tmp, template=admm_dm%matrix_A) 307 CALL dbcsr_create(matrix_tmp, template=admm_dm%matrix_A, matrix_type="N") 391 CALL dbcsr_create(matrix_PS, template=matrix_p, matrix_type="N") 392 CALL dbcsr_create(matrix_PSP, template=matrix_p, matrix_type="S") 393 CALL dbcsr_create(matrix_test, template=matrix_p, matrix_type="S") 410 CALL dbcsr_create(history%m, template=matrix_p, matrix_type="N") 528 CALL dbcsr_create(matrix_ps, template=matrix_p, matrix_type="N") 529 CALL dbcsr_create(matrix_sp, template=matrix_p, matrix_type="N") 530 CALL dbcsr_create(matrix_tmp, template=matrix_p, matrix_type="N") [all …]
|
H A D | iterate_matrix.F | 103 CALL dbcsr_create(tmp1, template=matrix, & 105 CALL dbcsr_create(tmp2, template=matrix, & 107 CALL dbcsr_create(tmp3, template=matrix, & 542 CALL dbcsr_create(tmp2, template=matrix_inverse) 701 CALL dbcsr_create(tmp1, template=matrix_sign) 703 CALL dbcsr_create(tmp2, template=matrix_sign) 705 CALL dbcsr_create(tmp3, template=matrix_sign) 708 CALL dbcsr_create(tmp4, template=matrix_sign) 1030 CALL dbcsr_create(tmp1, template=matrix_sign) 1032 CALL dbcsr_create(tmp2, template=matrix_sign) [all …]
|
H A D | dm_ls_scf_curvy.F | 20 dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_dot, dbcsr_filter, dbcsr_frobenius_norm, & 363 CALL dbcsr_create(matrix_Ax, template=matrix_dp(1), matrix_type=dbcsr_type_no_symmetry) 367 CALL dbcsr_create(matrix_cg, template=matrix_dp(1), matrix_type=dbcsr_type_no_symmetry) 368 CALL dbcsr_create(matrix_b, template=matrix_dp(1), matrix_type=dbcsr_type_no_symmetry) 601 CALL dbcsr_create(work, template=a, matrix_type=dbcsr_type_no_symmetry) 653 CALL dbcsr_create(matrix, template=matrix_p_in(1), matrix_type=dbcsr_type_no_symmetry) 746 CALL dbcsr_create(matrix_tmp, template=matrix(1), matrix_type=dbcsr_type_no_symmetry) 836 CALL dbcsr_create(curvy_data%matrix_dp(ispin), template=matrix_s, & 839 CALL dbcsr_create(curvy_data%matrix_p(ispin), template=matrix_s, & 853 CALL dbcsr_create(curvy_data%matrix_psave(ispin, j), template=matrix_s, & [all …]
|
H A D | pao_optimizer.F | 13 dbcsr_add, dbcsr_add_on_diag, dbcsr_copy, dbcsr_create, dbcsr_dot, dbcsr_frobenius_norm, & 62 CALL dbcsr_create(pao%matrix_BFGS, & 263 CALL dbcsr_create(matrix_Hy, template=matrix_G, matrix_type="N") 288 CALL dbcsr_create(matrix_yr, template=pao%matrix_BFGS, matrix_type="N") 292 CALL dbcsr_create(matrix_Hyr, template=pao%matrix_BFGS, matrix_type="N") 296 CALL dbcsr_create(matrix_ryH, template=pao%matrix_BFGS, matrix_type="N") 300 CALL dbcsr_create(matrix_ryHyr, template=pao%matrix_BFGS, matrix_type="N") 304 CALL dbcsr_create(matrix_rr, template=pao%matrix_BFGS, matrix_type="N")
|
H A D | admm_utils.F | 19 dbcsr_create,& 67 … CALL dbcsr_create(work, template=ks_matrix, name='work', matrix_type=dbcsr_type_symmetric) 92 … CALL dbcsr_create(work, template=ks_matrix, name='work', matrix_type=dbcsr_type_symmetric) 141 … CALL dbcsr_create(work, template=ks_matrix, name='work', matrix_type=dbcsr_type_symmetric) 160 … CALL dbcsr_create(work, template=ks_matrix, name='work', matrix_type=dbcsr_type_symmetric)
|
H A D | xas_tdp_kernel.F | 234 CALL dbcsr_create(work_mat, name="WORK", matrix_type="N", dist=dist, & 303 CALL dbcsr_create(work_mat, name="WORK", matrix_type="N", dist=dist, & 380 CALL dbcsr_create(xc_ker, name="SC OS XC KERNEL", matrix_type="S", dist=dist, & 431 CALL dbcsr_create(work_mat, name="WORK", matrix_type="N", dist=dist, & 526 CALL dbcsr_create(work_mat, name="WORK", matrix_type="N", dist=dist, & 723 CALL dbcsr_create(abIJ_std_dist, template=mats_desymm) 727 CALL dbcsr_create(work_mat, name="WORK", matrix_type="N", dist=dist, & 855 CALL dbcsr_create(work_mat, name="WORK", matrix_type="N", dist=dist, & 927 CALL dbcsr_create(work, template=matrix_s(1)%matrix, dist=dist) 1150 CALL dbcsr_create(work, template=mat_abIJ) [all …]
|
/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | ls_matrix_exp.F | 106 CALL dbcsr_create(ac, template=A_re, matrix_type="N") 109 CALL dbcsr_create(bd, template=A_re, matrix_type="N") 112 CALL dbcsr_create(a_plus_b, template=A_re, matrix_type="N") 368 CALL dbcsr_create(tmp, template=propagator) 371 CALL dbcsr_create(tmp2, template=propagator) 374 CALL dbcsr_create(comm, template=propagator) 377 CALL dbcsr_create(comm2, template=propagator) 460 CALL dbcsr_create(tmp, template=propagator_re) 463 CALL dbcsr_create(tmp2, template=propagator_re) 466 CALL dbcsr_create(comm, template=propagator_re) [all …]
|
H A D | ct_methods.F | 136 CALL dbcsr_create(matrix_pp, & 139 CALL dbcsr_create(matrix_qp, & 142 CALL dbcsr_create(matrix_qq, & 145 CALL dbcsr_create(matrix_pq, & 411 CALL dbcsr_create(oo1, & 416 CALL dbcsr_create(oo1_sqrt, & 792 CALL dbcsr_create(grad, template=x) 797 CALL dbcsr_create(prec, template=x) 802 CALL dbcsr_create(step, template=x) 806 CALL dbcsr_create(n, template=x) [all …]
|
H A D | almo_scf_optimizer.F | 2022 CALL dbcsr_create(Fvo0, & 2028 CALL dbcsr_create(ST0, & 2031 CALL dbcsr_create(m_X, & 3971 CALL dbcsr_create(qq_diag, & 4122 CALL dbcsr_create(s_dd_sqrt, & 4159 CALL dbcsr_create(s_dd_sqrt, & 4179 CALL dbcsr_create(tmp, & 4183 CALL dbcsr_create(t1, & 4203 CALL dbcsr_create(s_rr_sqrt, & 4215 CALL dbcsr_create(tmp1_n_vr, & [all …]
|
H A D | iterate_matrix.F | 97 CALL dbcsr_create(tmp1, template=matrix, & 99 CALL dbcsr_create(tmp2, template=matrix, & 101 CALL dbcsr_create(tmp3, template=matrix, & 535 CALL dbcsr_create(tmp2, template=matrix_inverse) 694 CALL dbcsr_create(tmp1, template=matrix_sign) 696 CALL dbcsr_create(tmp2, template=matrix_sign) 698 CALL dbcsr_create(tmp3, template=matrix_sign) 701 CALL dbcsr_create(tmp4, template=matrix_sign) 1021 CALL dbcsr_create(tmp1, template=matrix_sign) 1023 CALL dbcsr_create(tmp2, template=matrix_sign) [all …]
|
H A D | rt_propagation_types.F | 38 USE dbcsr_api, ONLY: dbcsr_create,& 235 CALL dbcsr_create(rtp%exp_H_old(i)%matrix, template=template, matrix_type="N") 245 CALL dbcsr_create(rtp%S_inv, template=template, matrix_type="S") 248 CALL dbcsr_create(rtp%S_half, template=template, matrix_type="S") 251 CALL dbcsr_create(rtp%S_minus_half, template=template, matrix_type="S") 259 CALL dbcsr_create(rtp%B_mat, template=template, matrix_type="N") 266 CALL dbcsr_create(rtp%SinvH(i)%matrix, template=template, matrix_type="N") 268 CALL dbcsr_create(rtp%SinvB(i)%matrix, template=template, matrix_type="N") 272 CALL dbcsr_create(rtp%C_mat(i)%matrix, template=template, matrix_type="N") 276 CALL dbcsr_create(rtp%S_der(i)%matrix, template=template, matrix_type="N") [all …]
|
H A D | dm_ls_scf_methods.F | 105 CALL dbcsr_create(ls_scf_env%matrix_bs_sqrt, template=ls_scf_env%matrix_s, & 125 CALL dbcsr_create(ls_scf_env%matrix_s_sqrt, template=ls_scf_env%matrix_s, & 147 CALL dbcsr_create(matrix_tmp1, template=ls_scf_env%matrix_s, & 149 CALL dbcsr_create(matrix_tmp2, template=ls_scf_env%matrix_s, & 172 CALL dbcsr_create(ls_scf_env%matrix_s_inv, template=ls_scf_env%matrix_s, & 181 CALL dbcsr_create(matrix_tmp1, template=ls_scf_env%matrix_s, & 241 CALL dbcsr_create(matrix_bs, template=matrix_s) 608 CALL dbcsr_create(matrix_x, template=matrix_ks, matrix_type="S") 664 CALL dbcsr_create(matrix_xsq, template=matrix_ks, matrix_type="S") 666 CALL dbcsr_create(matrix_xidsq, template=matrix_ks, matrix_type="S") [all …]
|
H A D | pao_methods.F | 232 CALL dbcsr_create(pao%matrix_N_diag, & 282 CALL dbcsr_create(pao%matrix_Y, & 380 CALL dbcsr_create(pao%matrix_X, & 415 CALL dbcsr_create(pao%matrix_H0, & 726 CALL dbcsr_create(matrix_M, template=matrix_s(1)%matrix, matrix_type="N") 731 CALL dbcsr_create(matrix_PH, template=ls_scf_env%matrix_s, matrix_type="N") 773 CALL dbcsr_create(matrix_M1_dc, & 789 CALL dbcsr_create(matrix_M2_dc, & 808 CALL dbcsr_create(matrix_M3_dc, & 871 CALL dbcsr_create(matrix_M_diag, & [all …]
|
H A D | almo_scf_methods.F | 127 CALL dbcsr_create(matrix_tmp1, & 137 CALL dbcsr_create(matrix_tmp2, & 154 CALL dbcsr_create(matrix_tmp4, & 180 CALL dbcsr_create(matrix_tmp3, & 193 CALL dbcsr_create(matrix_tmp6, & 209 CALL dbcsr_create(matrix_tmp4, & 228 CALL dbcsr_create(matrix_tmp4, & 1853 CALL dbcsr_create(tmp_ov2, & 2587 CALL dbcsr_create(matrix_r, & 2590 CALL dbcsr_create(m_tmp_no_1, & [all …]
|
H A D | admm_dm_methods.F | 19 dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_frobenius_norm, dbcsr_get_block_p, & 178 CALL dbcsr_create(matrix_tmp, template=admm_dm%matrix_A) 302 CALL dbcsr_create(matrix_tmp, template=admm_dm%matrix_A, matrix_type="N") 386 CALL dbcsr_create(matrix_PS, template=matrix_p, matrix_type="N") 387 CALL dbcsr_create(matrix_PSP, template=matrix_p, matrix_type="S") 388 CALL dbcsr_create(matrix_test, template=matrix_p, matrix_type="S") 405 CALL dbcsr_create(history%m, template=matrix_p, matrix_type="N") 523 CALL dbcsr_create(matrix_ps, template=matrix_p, matrix_type="N") 524 CALL dbcsr_create(matrix_sp, template=matrix_p, matrix_type="N") 525 CALL dbcsr_create(matrix_tmp, template=matrix_p, matrix_type="N") [all …]
|
H A D | dm_ls_scf_curvy.F | 20 dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_dot, dbcsr_filter, dbcsr_frobenius_norm, & 363 CALL dbcsr_create(matrix_Ax, template=matrix_dp(1), matrix_type=dbcsr_type_no_symmetry) 367 CALL dbcsr_create(matrix_cg, template=matrix_dp(1), matrix_type=dbcsr_type_no_symmetry) 368 CALL dbcsr_create(matrix_b, template=matrix_dp(1), matrix_type=dbcsr_type_no_symmetry) 601 CALL dbcsr_create(work, template=a, matrix_type=dbcsr_type_no_symmetry) 653 CALL dbcsr_create(matrix, template=matrix_p_in(1), matrix_type=dbcsr_type_no_symmetry) 746 CALL dbcsr_create(matrix_tmp, template=matrix(1), matrix_type=dbcsr_type_no_symmetry) 836 CALL dbcsr_create(curvy_data%matrix_dp(ispin), template=matrix_s, & 839 CALL dbcsr_create(curvy_data%matrix_p(ispin), template=matrix_s, & 853 CALL dbcsr_create(curvy_data%matrix_psave(ispin, j), template=matrix_s, & [all …]
|
H A D | pao_optimizer.F | 13 dbcsr_add, dbcsr_add_on_diag, dbcsr_copy, dbcsr_create, dbcsr_dot, dbcsr_frobenius_norm, & 62 CALL dbcsr_create(pao%matrix_BFGS, & 263 CALL dbcsr_create(matrix_Hy, template=matrix_G, matrix_type="N") 288 CALL dbcsr_create(matrix_yr, template=pao%matrix_BFGS, matrix_type="N") 292 CALL dbcsr_create(matrix_Hyr, template=pao%matrix_BFGS, matrix_type="N") 296 CALL dbcsr_create(matrix_ryH, template=pao%matrix_BFGS, matrix_type="N") 300 CALL dbcsr_create(matrix_ryHyr, template=pao%matrix_BFGS, matrix_type="N") 304 CALL dbcsr_create(matrix_rr, template=pao%matrix_BFGS, matrix_type="N")
|
H A D | admm_utils.F | 19 dbcsr_create,& 67 … CALL dbcsr_create(work, template=ks_matrix, name='work', matrix_type=dbcsr_type_symmetric) 92 … CALL dbcsr_create(work, template=ks_matrix, name='work', matrix_type=dbcsr_type_symmetric) 141 … CALL dbcsr_create(work, template=ks_matrix, name='work', matrix_type=dbcsr_type_symmetric) 160 … CALL dbcsr_create(work, template=ks_matrix, name='work', matrix_type=dbcsr_type_symmetric)
|