/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | constraint_3x3.F | 99 SUBROUTINE shake_roll_3x3_int(molecule, particle_set, pos, vel, r_shake, & argument 105 REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: r_shake, v_shake local 249 SUBROUTINE shake_roll_3x3_ext(gci, particle_set, pos, vel, r_shake, & argument 255 REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: r_shake, v_shake local 524 REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: r_shake, v_shake local 567 CALL matvec_3x3(f_roll1, r_shake, lg3x3(iconst)%fa) 568 CALL matvec_3x3(f_roll2, r_shake, lg3x3(iconst)%fb) 569 CALL matvec_3x3(f_roll3, r_shake, lg3x3(iconst)%fc) 635 CALL MATVEC_3x3(vec, r_shake, fc1) 637 CALL MATVEC_3x3(vec, r_shake, fc2) [all …]
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H A D | constraint_clv.F | 188 SUBROUTINE shake_roll_colv_int(molecule, particle_set, pos, vel, r_shake, v_shake, & argument 194 REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: r_shake, v_shake local 212 particle_set, pos, vel, r_shake, v_shake, dt, ishake, cell, & 393 SUBROUTINE shake_roll_colv_ext(gci, particle_set, pos, vel, r_shake, v_shake, & argument 399 REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: r_shake, v_shake local 415 particle_set, pos, vel, r_shake, v_shake, dt, ishake, cell, & 716 particle_set, pos, vel, r_shake, v_shake, dt, ishake, cell, & argument 724 REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: r_shake, v_shake local 742 roll=.TRUE., rmat=r_shake, imass=imass) 757 lcolv(iconst)%colvar_old, roll=.TRUE., rmat=r_shake, & [all …]
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H A D | constraint.F | 368 REAL(KIND=dp), DIMENSION(3, 3) :: r_shake, v_shake local 383 CALL get_roll_matrix('SHAKE', r_shake, v_shake, vector_r, vector_v) 385 CALL get_roll_matrix('SHAKE', r_shake, v_shake, vector_r, vector_v, u) 416 CALL shake_roll_3x3_int(molecule, particle_set, pos, vel, r_shake, & 420 CALL shake_roll_4x6_int(molecule, particle_set, pos, vel, r_shake, & 424 CALL shake_roll_colv_int(molecule, particle_set, pos, vel, r_shake, & 440 CALL shake_roll_3x3_ext(gci, particle_set, pos, vel, r_shake, & 444 CALL shake_roll_4x6_ext(gci, particle_set, pos, vel, r_shake, & 448 CALL shake_roll_colv_ext(gci, particle_set, pos, vel, r_shake, & 459 CALL check_tol(roll_tol, iroll, 'SHAKE', r_shake)
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H A D | constraint_4x6.F | 682 CALL matvec_3x3(f_roll1, r_shake, lg4x6(iconst)%fa) 683 CALL matvec_3x3(f_roll2, r_shake, lg4x6(iconst)%fb) 684 CALL matvec_3x3(f_roll3, r_shake, lg4x6(iconst)%fc) 837 CALL MATVEC_3x3(vec, r_shake, fc1) 839 CALL MATVEC_3x3(vec, r_shake, fc2) 841 CALL MATVEC_3x3(vec, r_shake, fc3) 843 CALL MATVEC_3x3(vec, r_shake, fc4) 845 CALL MATVEC_3x3(vec, r_shake, fc1) 847 CALL MATVEC_3x3(vec, r_shake, fc2) 849 CALL MATVEC_3x3(vec, r_shake, fc3) [all …]
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H A D | constraint_util.F | 537 SUBROUTINE get_roll_matrix(char, r_shake, v_shake, vector_r, vector_v, u) argument 541 OPTIONAL :: r_shake, v_shake local 552 IF (PRESENT(r_shake)) r_shake = 0.0_dp 563 r_shake = MATMUL_3X3(MATMUL_3X3(u, diag), TRANSPOSE_3D(u)) 568 diag = MATMUL_3x3(r_shake, v_shake) 569 r_shake = diag 573 r_shake(i, i) = vector_r(i)*vector_v(i)
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | constraint_3x3.F | 99 SUBROUTINE shake_roll_3x3_int(molecule, particle_set, pos, vel, r_shake, & argument 105 REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: r_shake, v_shake local 249 SUBROUTINE shake_roll_3x3_ext(gci, particle_set, pos, vel, r_shake, & argument 255 REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: r_shake, v_shake local 524 REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: r_shake, v_shake local 567 CALL matvec_3x3(f_roll1, r_shake, lg3x3(iconst)%fa) 568 CALL matvec_3x3(f_roll2, r_shake, lg3x3(iconst)%fb) 569 CALL matvec_3x3(f_roll3, r_shake, lg3x3(iconst)%fc) 635 CALL MATVEC_3x3(vec, r_shake, fc1) 637 CALL MATVEC_3x3(vec, r_shake, fc2) [all …]
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H A D | constraint_clv.F | 188 SUBROUTINE shake_roll_colv_int(molecule, particle_set, pos, vel, r_shake, v_shake, & argument 194 REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: r_shake, v_shake local 212 particle_set, pos, vel, r_shake, v_shake, dt, ishake, cell, & 393 SUBROUTINE shake_roll_colv_ext(gci, particle_set, pos, vel, r_shake, v_shake, & argument 399 REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: r_shake, v_shake local 415 particle_set, pos, vel, r_shake, v_shake, dt, ishake, cell, & 716 particle_set, pos, vel, r_shake, v_shake, dt, ishake, cell, & argument 724 REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: r_shake, v_shake local 742 roll=.TRUE., rmat=r_shake, imass=imass) 757 lcolv(iconst)%colvar_old, roll=.TRUE., rmat=r_shake, & [all …]
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H A D | constraint.F | 368 REAL(KIND=dp), DIMENSION(3, 3) :: r_shake, v_shake local 383 CALL get_roll_matrix('SHAKE', r_shake, v_shake, vector_r, vector_v) 385 CALL get_roll_matrix('SHAKE', r_shake, v_shake, vector_r, vector_v, u) 416 CALL shake_roll_3x3_int(molecule, particle_set, pos, vel, r_shake, & 420 CALL shake_roll_4x6_int(molecule, particle_set, pos, vel, r_shake, & 424 CALL shake_roll_colv_int(molecule, particle_set, pos, vel, r_shake, & 440 CALL shake_roll_3x3_ext(gci, particle_set, pos, vel, r_shake, & 444 CALL shake_roll_4x6_ext(gci, particle_set, pos, vel, r_shake, & 448 CALL shake_roll_colv_ext(gci, particle_set, pos, vel, r_shake, & 459 CALL check_tol(roll_tol, iroll, 'SHAKE', r_shake)
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H A D | constraint_4x6.F | 682 CALL matvec_3x3(f_roll1, r_shake, lg4x6(iconst)%fa) 683 CALL matvec_3x3(f_roll2, r_shake, lg4x6(iconst)%fb) 684 CALL matvec_3x3(f_roll3, r_shake, lg4x6(iconst)%fc) 837 CALL MATVEC_3x3(vec, r_shake, fc1) 839 CALL MATVEC_3x3(vec, r_shake, fc2) 841 CALL MATVEC_3x3(vec, r_shake, fc3) 843 CALL MATVEC_3x3(vec, r_shake, fc4) 845 CALL MATVEC_3x3(vec, r_shake, fc1) 847 CALL MATVEC_3x3(vec, r_shake, fc2) 849 CALL MATVEC_3x3(vec, r_shake, fc3) [all …]
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H A D | constraint_util.F | 537 SUBROUTINE get_roll_matrix(char, r_shake, v_shake, vector_r, vector_v, u) argument 541 OPTIONAL :: r_shake, v_shake local 552 IF (PRESENT(r_shake)) r_shake = 0.0_dp 563 r_shake = MATMUL_3X3(MATMUL_3X3(u, diag), TRANSPOSE_3D(u)) 568 diag = MATMUL_3x3(r_shake, v_shake) 569 r_shake = diag 573 r_shake(i, i) = vector_r(i)*vector_v(i)
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