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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dls_matrix_exp.F106 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 Dct_methods.F136 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 Dalmo_scf_optimizer.F3038 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 Drt_propagation_types.F38 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 Dpao_methods.F232 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 Ddm_ls_scf_methods.F102 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 Dalmo_scf_methods.F170 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 Dadmm_dm_methods.F19 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 Diterate_matrix.F103 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 Ddm_ls_scf_curvy.F20 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 Dpao_optimizer.F13 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 Dadmm_utils.F19 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 Dxas_tdp_kernel.F234 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 Dls_matrix_exp.F106 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 Dct_methods.F136 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 Dalmo_scf_optimizer.F2022 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 Diterate_matrix.F97 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 Drt_propagation_types.F38 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 Ddm_ls_scf_methods.F105 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 Dpao_methods.F232 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 Dalmo_scf_methods.F127 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 Dadmm_dm_methods.F19 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 Ddm_ls_scf_curvy.F20 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 Dpao_optimizer.F13 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 Dadmm_utils.F19 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)

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