/dports/science/quantum-espresso/q-e-qe-6.7.0/PHonon/PH/ |
H A D | q_points.f90 | 14 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 D | q_points_wannier.f90 | 17 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 D | write_qplot_data.f90 | 17 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 D | phq_readin.f90 | 49 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 D | ph_restart.f90 | 52 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 D | check_initial_status.f90 | 75 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 D | prepare_q.f90 | 29 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 D | alpha2f.f90 | 150 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 D | hp_q_points.f90 | 19 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 D | hp_dealloc_1.f90 | 18 x_q, comp_iq 22 IF (ALLOCATED( x_q )) DEALLOCATE( x_q )
|
H A D | hp_prepare_q.f90 | 25 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 D | old_usead_1.cpp | 85 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 D | old_reciprocal.cpp | 291 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 D | fe_series_legendre.cc | 43 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 D | norm_sq.cpp | 315 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 D | reciprocal.cpp | 332 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 D | get_started.cpp | 135 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 D | norm_sq.cpp | 282 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 D | reciprocal.cpp | 310 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 D | get_started.cpp | 147 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 D | phq_readin.f90 | 50 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 D | phq_readin.f90 | 50 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 D | ANN.cpp | 298 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 D | get_started.cpp | 116 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 D | compare.cpp | 126 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()
|