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/dports/science/quantum-espresso/q-e-qe-6.7.0/PHonon/PH/
H A Dq_points.f9014 USE disp, ONLY : nq1, nq2, nq3, x_q, nqs, lgamma_iq, wq
50 allocate(x_q(3,nqs))
53 x_q(:,:)=xq(:,1:nqs)
62 if ( abs(x_q(1,iq)) .lt. 1.0e-10_dp .and. &
63 abs(x_q(2,iq)) .lt. 1.0e-10_dp .and. &
64 abs(x_q(3,iq)) .lt. 1.0e-10_dp ) then
68 x_q(i,iq) = x_q(i,1)
69 x_q(i,1) = 0.0_dp
85 write(stdout, '(5x,i3, 3f14.9)') iq, x_q(1,iq), x_q(2,iq), x_q(3,iq)
98 check=check_q_points_sym(nqs, x_q, at, bg, nsym, s, invs, nq1, nq2, nq3)
[all …]
H A Dq_points_wannier.f9017 USE disp, ONLY : nq1, nq2, nq3, x_q, nqs, lgamma_iq
44 allocate (x_q(3,nqs))
48 CALL dfile_get_qlist(x_q, nqs, dvscf_star%ext, TRIM(dvscf_star%dir)//prefix, wan_index_dyn )
50 call mp_bcast(x_q,ionode_id, world_comm)
58 if ( abs(x_q(1,iq)) .lt. 1.0e-10_dp .and. &
59 abs(x_q(2,iq)) .lt. 1.0e-10_dp .and. &
60 abs(x_q(3,iq)) .lt. 1.0e-10_dp ) then
77 write(stdout, '(5x,i3, 3f14.9)') iq, x_q(1,iq), x_q(2,iq), x_q(3,iq)
95 WRITE (iudyn, '(3e24.15)') x_q(1,iq), x_q(2,iq), x_q(3,iq)
H A Dwrite_qplot_data.f9017 USE disp, ONLY : nqs, omega_disp, x_q, done_iq
52 WRITE(iunit,'(10x,3f10.6)') x_q(1,n), x_q(2,n), x_q(3,n)
67 WRITE(iunit,'(10x,3f10.6)') x_q(1,n), x_q(2,n), x_q(3,n)
H A Dphq_readin.f9049 USE disp, ONLY : nq1, nq2, nq3, x_q, wq, nqs, lgamma_iq
710 ALLOCATE(x_q(3,nqs))
712 CALL generate_k_in_plane(nqaux, xqaux, wqaux, x_q, wq, nqs)
718 ALLOCATE(x_q(3,nqs))
720 CALL generate_k_along_lines(nqaux, xqaux, wqaux, x_q, wq, nqs)
723 ALLOCATE(x_q(3,nqs))
726 x_q(:,1:nqs)=xqaux(:,1:nqs)
732 lgamma_iq(iq)= ( ABS(x_q(1,iq)) .LT. 1.0e-10_dp ) .AND. &
733 ( ABS(x_q(2,iq)) .LT. 1.0e-10_dp ) .AND. &
734 ( ABS(x_q(3,iq)) .LT. 1.0e-10_dp )
[all …]
H A Dph_restart.f9052 USE disp, ONLY : nqs, x_q, nq1, nq2, nq3
92 CALL write_qu( nqs, nq1, nq2, nq3, x_q, nfs, fiu, fpol )
395 REAL(DP), INTENT(IN) :: x_q(3,nqs), fiu(nfs) local
409 CALL xmlw_writetag( "Q-POINT_COORDINATES", x_q(:,:) )
643 USE disp, ONLY : nqs, x_q, nq1, nq2, nq3, lgamma_iq
661 ALLOCATE(x_q(3,nqs))
689 IF (.NOT. ionode) ALLOCATE(x_q(3,nqs))
690 CALL mp_bcast( x_q, ionode_id, intra_image_comm )
694 lgamma_iq(iq)=(x_q(1,iq)==0.D0.AND.x_q(2,iq)==0.D0.AND.x_q(3,iq)==0.D0)
1131 USE disp, ONLY : nqs, x_q, lgamma_iq
[all …]
H A Dcheck_initial_status.f9075 USE disp, ONLY : nqs, x_q, wq, comp_iq, nq1, nq2, nq3, &
145 ALLOCATE(x_q(3,1))
148 x_q(:,1)=xq(:)
255 WRITE(stdout, '(5x,i3, 3f14.9,l6)') iq, x_q(1,iq), x_q(2,iq), &
256 x_q(3,iq)
307 WRITE (iudyn, '(3e24.15)') x_q(1,iq), x_q(2,iq), x_q(3,iq)
H A Dprepare_q.f9029 USE disp, ONLY : x_q, done_iq, comp_iq, lgamma_iq
84 WRITE( stdout, '(/,5X,"Calculation of q = ",3F12.7)') x_q(:,iq)
108 xq(1:3) = x_q(1:3,iq)
H A Dalpha2f.f90150 USE disp, ONLY : nqs, x_q
176 IF (ALL(ABS(x_q0(1:3) - x_q(1:3,iq)) > 1d-8)) THEN
179 WRITE(*,*) "q(grid) : ", x_q(1:3,iq)
218 USE disp, ONLY : nq1, nq2, nq3, nqs, x_q
249 & 1, 1, 1, nq1, nq2, nq3, nqs, x_q, 1)
/dports/science/quantum-espresso/q-e-qe-6.7.0/HP/src/
H A Dhp_q_points.f9019 x_q, nqs, search_sym
40 allocate(x_q(3,nqs))
41 x_q(:,:) = xq(:,1:nqs)
50 if ( abs(x_q(1,iq)) .lt. 1.0e-10_dp .and. &
51 abs(x_q(2,iq)) .lt. 1.0e-10_dp .and. &
52 abs(x_q(3,iq)) .lt. 1.0e-10_dp ) then
56 x_q(i,iq) = x_q(i,1)
57 x_q(i,1) = 0.0_dp
69 write(stdout, '(5x,i3, 4f14.9)') iq, x_q(1,iq), x_q(2,iq), x_q(3,iq), wq(iq)
78 check = check_q_points_sym(nqs, x_q, at, bg, nsym, s, invs, nq1, nq2, nq3)
H A Dhp_dealloc_1.f9018 x_q, comp_iq
22 IF (ALLOCATED( x_q )) DEALLOCATE( x_q )
H A Dhp_prepare_q.f9025 USE ldaU_hp, ONLY : recalc_sym, x_q, comp_iq
43 WRITE( stdout, '(/,5X,"Calculation for q #",i4," = (", 3F12.7, " )")') iq, x_q(:,iq)
48 xq(1:3) = x_q(1:3,iq)
/dports/math/cppad/CppAD-20210000.8/test_more/deprecated/
H A Dold_usead_1.cpp85 vector<double> x_q(1), y_q(1); in reciprocal_forward() local
94 { x_q[0] = tx[q]; in reciprocal_forward()
123 { x_q[0] = tx[q]; in reciprocal_reverse()
125 r_ptr_->Forward(q, x_q); in reciprocal_reverse()
297 vector<double> x_q(n), y_q(m); in old_usead_1() local
299 x_q[0] = x0; in old_usead_1()
300 y_q = f.Forward(q, x_q); in old_usead_1()
305 x_q[0] = 1; in old_usead_1()
306 y_q = f.Forward(q, x_q); in old_usead_1()
312 x_q[0] = 0; in old_usead_1()
[all …]
H A Dold_reciprocal.cpp291 vector<double> x_q(n), y_q(m); in old_reciprocal() local
293 x_q[0] = x0; in old_reciprocal()
294 y_q = f.Forward(q, x_q); in old_reciprocal()
299 x_q[0] = 1; in old_reciprocal()
300 y_q = f.Forward(q, x_q); in old_reciprocal()
306 x_q[0] = 0; in old_reciprocal()
307 y_q = f.Forward(q, x_q); in old_reciprocal()
/dports/math/deal.ii/dealii-803d21ff957e349b3799cd3ef2c840bc78734305/source/fe/
H A Dfe_series_legendre.cc43 Lh(const Point<dim> &x_q, const TableIndices<dim> &indices) in Lh() argument
49 const double x = 2.0 * (x_q[d] - 0.5); in Lh()
50 Assert((x_q[d] <= 1.0) && (x_q[d] >= 0.), ExcLegendre(d, x_q[d])); in Lh()
58 (void)x_q; in Lh()
95 const Point<dim> &x_q = quadrature.point(q); in integrate() local
97 Lh(x_q, indices) * fe.shape_value(dof, x_q) * quadrature.weight(q); in integrate()
/dports/math/cppad/CppAD-20210000.8/test_more/deprecated/atomic_two/
H A Dnorm_sq.cpp315 vector<double> x_q(n), y_q(m); in norm_sq() local
317 x_q[0] = x0; in norm_sq()
318 x_q[1] = x1; in norm_sq()
319 y_q = f.Forward(q, x_q); in norm_sq()
324 x_q[0] = 0.3; in norm_sq()
325 x_q[1] = 0.7; in norm_sq()
326 y_q = f.Forward(q, x_q); in norm_sq()
327 check = 2.0 * x0 * x_q[0] + 2.0 * x1 * x_q[1]; in norm_sq()
H A Dreciprocal.cpp332 vector<double> x_q(n), y_q(m); in reciprocal() local
334 x_q[0] = x0; in reciprocal()
335 y_q = f.Forward(q, x_q); in reciprocal()
340 x_q[0] = 1; in reciprocal()
341 y_q = f.Forward(q, x_q); in reciprocal()
347 x_q[0] = 0; in reciprocal()
348 y_q = f.Forward(q, x_q); in reciprocal()
H A Dget_started.cpp135 vector<double> x_q(n), y_q(m); in get_started() local
137 x_q[0] = x0; in get_started()
138 y_q = f.Forward(q, x_q); in get_started()
/dports/math/cppad/CppAD-20210000.8/example/atomic_three/
H A Dnorm_sq.cpp282 vector<double> x_q(n), y_q(m); in norm_sq() local
284 x_q[0] = x0; in norm_sq()
285 x_q[1] = x1; in norm_sq()
286 y_q = f.Forward(q, x_q); in norm_sq()
291 x_q[0] = 0.3; in norm_sq()
292 x_q[1] = 0.7; in norm_sq()
293 y_q = f.Forward(q, x_q); in norm_sq()
294 check = 2.0 * x0 * x_q[0] + 2.0 * x1 * x_q[1]; in norm_sq()
H A Dreciprocal.cpp310 vector<double> x_q(n), v_q(m); in reciprocal() local
312 x_q[0] = x0; in reciprocal()
313 v_q = f.Forward(q, x_q); in reciprocal()
318 x_q[0] = 1; in reciprocal()
319 v_q = f.Forward(q, x_q); in reciprocal()
325 x_q[0] = 0; in reciprocal()
326 v_q = f.Forward(q, x_q); in reciprocal()
H A Dget_started.cpp147 CPPAD_TESTVECTOR( double ) x_q(n), y_q(m); in get_started()
149 x_q[0] = x0; in get_started()
150 y_q = f.Forward(q, x_q); in get_started()
/dports/science/quantum-espresso/q-e-qe-6.7.0/test-suite/not_epw_comp/
H A Dphq_readin.f9050 USE disp, ONLY : nq1, nq2, nq3, x_q, wq, nqs, lgamma_iq
637 ALLOCATE(x_q(3,nqs))
639 CALL generate_k_in_plane(nqaux, xqaux, wqaux, x_q, wq, nqs)
645 ALLOCATE(x_q(3,nqs))
647 CALL generate_k_along_lines(nqaux, xqaux, wqaux, x_q, wq, nqs)
650 ALLOCATE(x_q(3,nqs))
653 x_q(:,1:nqs)=xqaux(:,1:nqs)
659 lgamma_iq(iq)= ( ABS(x_q(1,iq)) .LT. 1.0e-10_dp ) .AND. &
660 ( ABS(x_q(2,iq)) .LT. 1.0e-10_dp ) .AND. &
661 ( ABS(x_q(3,iq)) .LT. 1.0e-10_dp )
[all …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/GWW/head/
H A Dphq_readin.f9050 USE disp, ONLY : nq1, nq2, nq3, x_q, wq, nqs, lgamma_iq
719 ALLOCATE(x_q(3,nqs))
721 CALL generate_k_in_plane(nqaux, xqaux, wqaux, x_q, wq, nqs)
727 ALLOCATE(x_q(3,nqs))
729 CALL generate_k_along_lines(nqaux, xqaux, wqaux, x_q, wq, nqs)
732 ALLOCATE(x_q(3,nqs))
735 x_q(:,1:nqs)=xqaux(:,1:nqs)
741 lgamma_iq(iq)= ( ABS(x_q(1,iq)) .LT. 1.0e-10_dp ) .AND. &
742 ( ABS(x_q(2,iq)) .LT. 1.0e-10_dp ) .AND. &
743 ( ABS(x_q(3,iq)) .LT. 1.0e-10_dp )
[all …]
/dports/science/plumed/plumed2-2.7.2/src/annfunc/
H A DANN.cpp298 double x_q = input_of_each_layer[jj + 1][2 * ii + 1]; in back_prop() local
299 double radius = sqrt(x_p * x_p + x_q * x_q); in back_prop()
300 temp_derivative_of_input_for_this_layer[2 * ii] = x_q / (radius * radius * radius) in back_prop()
301 * (x_q * derivatives_of_each_layer[jj + 1][2 * ii] in back_prop()
305 - x_q * derivatives_of_each_layer[jj + 1][2 * ii]); in back_prop()
/dports/math/cppad/CppAD-20210000.8/test_more/deprecated/chkpoint_one/
H A Dget_started.cpp116 CPPAD_TESTVECTOR(double) x_q(n*(q+1)), z_not(m*(q+1)), z_yes(m*(q+1)); in test_case()
119 x_q[ j * (q+1) + k ] = 1.0 / double(q + 1 - k); in test_case()
121 z_not = check_not.Forward(q, x_q); in test_case()
122 z_yes = check_yes.Forward(q, x_q); in test_case()
/dports/math/cppad/CppAD-20210000.8/example/chkpoint_two/
H A Dcompare.cpp126 CPPAD_TESTVECTOR(double) x_q(nx*q1), z_not(nz*q1), z_yes(nz*q1); in compare()
129 x_q[ j * q1 + k ] = 1.0 / double(q1 - k); in compare()
131 z_not = check_not.Forward(q1-1, x_q); in compare()
132 z_yes = check_yes.Forward(q1-1, x_q); in compare()

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