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Searched refs:r_pbc (Results 1 – 22 of 22) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/subsys/
H A Dcell_types.F550 FUNCTION pbc1(r, cell) RESULT(r_pbc)
554 REAL(KIND=dp), DIMENSION(3) :: r_pbc local
559 r_pbc(1) = r(1) - cell%hmat(1, 1)*cell%perd(1)*ANINT(cell%h_inv(1, 1)*r(1))
587 FUNCTION pbc2(r, cell, nl) RESULT(r_pbc)
592 REAL(KIND=dp), DIMENSION(3) :: r_pbc local
597 r_pbc(1) = r(1) - cell%hmat(1, 1)*cell%perd(1)* &
599 r_pbc(2) = r(2) - cell%hmat(2, 2)*cell%perd(2)* &
601 r_pbc(3) = r(3) - cell%hmat(3, 3)*cell%perd(3)* &
673 FUNCTION pbc4(r, cell, positive_range) RESULT(r_pbc)
678 REAL(KIND=dp), DIMENSION(3) :: r_pbc local
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/dports/science/cp2k-data/cp2k-7.1.0/src/subsys/
H A Dcell_types.F550 FUNCTION pbc1(r, cell) RESULT(r_pbc)
554 REAL(KIND=dp), DIMENSION(3) :: r_pbc local
559 r_pbc(1) = r(1) - cell%hmat(1, 1)*cell%perd(1)*ANINT(cell%h_inv(1, 1)*r(1))
587 FUNCTION pbc2(r, cell, nl) RESULT(r_pbc)
592 REAL(KIND=dp), DIMENSION(3) :: r_pbc local
597 r_pbc(1) = r(1) - cell%hmat(1, 1)*cell%perd(1)* &
599 r_pbc(2) = r(2) - cell%hmat(2, 2)*cell%perd(2)* &
601 r_pbc(3) = r(3) - cell%hmat(3, 3)*cell%perd(3)* &
673 FUNCTION pbc4(r, cell, positive_range) RESULT(r_pbc)
678 REAL(KIND=dp), DIMENSION(3) :: r_pbc local
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/
H A Ddumpdcd.F81 REAL(KIND=dp), DIMENSION(:, :), ALLOCATABLE :: r_pbc, r0, s, s_pbc variable
630 IF (.NOT. ALLOCATED(r_pbc)) THEN
631 ALLOCATE (r_pbc(natom_dcd, 3), STAT=istat)
642 … CALL pbc(r, r_pbc, s, s_pbc, a, b, c, alpha, beta, gamma, debug, info, pbc0, h, hinv)
645 r(:, :) = REAL(r_pbc(:, :), KIND=sp)
814 IF (ALLOCATED(r_pbc)) THEN
815 DEALLOCATE (r_pbc, STAT=istat)
1027 SUBROUTINE pbc(r, r_pbc, s, s_pbc, a, b, c, alpha, beta, gamma, debug, info, pbc0, h, hinv) argument
1037 REAL(KIND=dp), DIMENSION(:, :), INTENT(OUT) :: r_pbc, s, s_pbc local
1108 r_pbc(:, i) = s_pbc(:, i)*h(i, i)
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/dports/science/cp2k-data/cp2k-7.1.0/tools/
H A Ddumpdcd.f9078 REAL(KIND=dp), DIMENSION(:,:), ALLOCATABLE :: r_pbc,r0,s,s_pbc variable
627 IF (.NOT.ALLOCATED(r_pbc)) THEN
628 ALLOCATE (r_pbc(natom_dcd,3),STAT=istat)
639 CALL pbc(r,r_pbc,s,s_pbc,a,b,c,alpha,beta,gamma,debug,info,pbc0,h,hinv)
642 r(:,:) = REAL(r_pbc(:,:),KIND=sp)
811 IF (ALLOCATED(r_pbc)) THEN
812 DEALLOCATE (r_pbc,STAT=istat)
983 SUBROUTINE pbc(r,r_pbc,s,s_pbc,a,b,c,alpha,beta,gamma,debug,info,pbc0,h,hinv) argument
995 REAL(KIND=dp), DIMENSION(:,:), INTENT(OUT) :: r_pbc,s,s_pbc local
1066 r_pbc(:,i) = s_pbc(:,i)*h(i,i)
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqmmm_se_forces.F284 REAL(KIND=dp), DIMENSION(3) :: denuc, force_ab, r_pbc, rij local
297 r_pbc = pbc(particles_mm(IndMM)%r - particles_qm(IndQM)%r, mm_cell)
298 rt1 = r_pbc(1)
299 rt2 = r_pbc(2)
300 rt3 = r_pbc(3)
H A Dqmmm_se_energy.F300 REAL(KIND=dp), DIMENSION(3) :: r_pbc, rij local
313 r_pbc = pbc(particles_mm(IndMM)%r - particles_qm(IndQM)%r, mm_cell)
314 rt1 = r_pbc(1)
315 rt2 = r_pbc(2)
316 rt3 = r_pbc(3)
H A Dsubcell_types.F200 REAL(KIND=dp) :: r_pbc(3), s(3), s_pbc(3) local
202 r_pbc = r
203 CALL real_to_scaled(s_pbc, r_pbc, cell)
H A Dqmmm_tb_methods.F1271 REAL(KIND=dp), DIMENSION(3) :: r_pbc, rij local
1283 r_pbc = pbc(particles_mm(IndMM)%r - particles_qm(IndQM)%r, mm_cell)
1284 rt1 = r_pbc(1)
1285 rt2 = r_pbc(2)
1286 rt3 = r_pbc(3)
1355 REAL(KIND=dp), DIMENSION(3) :: force_ab, r_pbc, rij local
1367 r_pbc = pbc(particles_mm(IndMM)%r - particles_qm(IndQM)%r, mm_cell)
1368 rt1 = r_pbc(1)
1369 rt2 = r_pbc(2)
1370 rt3 = r_pbc(3)
H A Dqs_neighbor_lists.F1012 REAL(KIND=dp), DIMENSION(:, :), ALLOCATABLE :: r_pbc local
1074 ALLOCATE (r_pbc(3, natom))
1076 r_pbc(1:3, i) = pbc(particle_set(i)%r(1:3), cell)
1190 r = r_pbc(:, atom_a)
1206 r = r_pbc(:, atom_a)
1224 r = r_pbc(:, atom_b)
1306 ra(:) = r_pbc(:, atom_a)
1357 DEALLOCATE (r_pbc)
H A Doptimize_embedding_potential.F3459 REAL(KIND=dp), DIMENSION(3) :: center, r_pbc, s local
3492 r_pbc(:) = particles_r(:, iat) - center
3493 s = MATMUL(cell%h_inv, r_pbc)
3495 r_pbc = MATMUL(cell%hmat, s)
3496 r_pbc = r_pbc + center
3497 WRITE (unit_nr, '(a4,4f12.6)') particles_el(iat), r_pbc(:)
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqmmm_se_forces.F284 REAL(KIND=dp), DIMENSION(3) :: denuc, force_ab, r_pbc, rij local
297 r_pbc = pbc(particles_mm(IndMM)%r - particles_qm(IndQM)%r, mm_cell)
298 rt1 = r_pbc(1)
299 rt2 = r_pbc(2)
300 rt3 = r_pbc(3)
H A Dqmmm_se_energy.F300 REAL(KIND=dp), DIMENSION(3) :: r_pbc, rij local
313 r_pbc = pbc(particles_mm(IndMM)%r - particles_qm(IndQM)%r, mm_cell)
314 rt1 = r_pbc(1)
315 rt2 = r_pbc(2)
316 rt3 = r_pbc(3)
H A Dsubcell_types.F200 REAL(KIND=dp) :: r_pbc(3), s(3), s_pbc(3) local
202 r_pbc = r
203 CALL real_to_scaled(s_pbc, r_pbc, cell)
H A Dqmmm_tb_methods.F1271 REAL(KIND=dp), DIMENSION(3) :: r_pbc, rij local
1283 r_pbc = pbc(particles_mm(IndMM)%r - particles_qm(IndQM)%r, mm_cell)
1284 rt1 = r_pbc(1)
1285 rt2 = r_pbc(2)
1286 rt3 = r_pbc(3)
1355 REAL(KIND=dp), DIMENSION(3) :: force_ab, r_pbc, rij local
1367 r_pbc = pbc(particles_mm(IndMM)%r - particles_qm(IndQM)%r, mm_cell)
1368 rt1 = r_pbc(1)
1369 rt2 = r_pbc(2)
1370 rt3 = r_pbc(3)
H A Dqs_neighbor_lists.F1013 REAL(KIND=dp), DIMENSION(:, :), ALLOCATABLE :: r_pbc local
1074 ALLOCATE (r_pbc(3, natom))
1076 r_pbc(1:3, i) = pbc(particle_set(i)%r(1:3), cell)
1190 r = r_pbc(:, atom_a)
1206 r = r_pbc(:, atom_a)
1224 r = r_pbc(:, atom_b)
1306 ra(:) = r_pbc(:, atom_a)
1357 DEALLOCATE (r_pbc)
H A Doptimize_embedding_potential.F3459 REAL(KIND=dp), DIMENSION(3) :: center, r_pbc, s local
3492 r_pbc(:) = particles_r(:, iat) - center
3493 s = MATMUL(cell%h_inv, r_pbc)
3495 r_pbc = MATMUL(cell%hmat, s)
3496 r_pbc = r_pbc + center
3497 WRITE (unit_nr, '(a4,4f12.6)') particles_el(iat), r_pbc(:)
/dports/science/votca/votca-2021.2-18560-gfbe18d971/xtp/src/libxtp/
H A Dmd2qmengine.cc96 Eigen::Vector3d r_pbc = top.PbShortestConnect(CoM, a.getPos()); in CheckMolWhole() local
97 Eigen::Vector3d shift = r_pbc - r; in CheckMolWhole()
113 Eigen::Vector3d r_pbc = top.PbShortestConnect(CoM, a.getPos()); in MakeSegmentsWholePBC() local
114 Eigen::Vector3d shift = r_pbc - r; in MakeSegmentsWholePBC()
H A Djobtopology.cc153 Eigen::Vector3d r_pbc = top.PbShortestConnect(center, mol.getPos()); in ShiftPBC() local
155 Eigen::Vector3d shift = r_pbc - r; in ShiftPBC()
/dports/science/votca/votca-2021.2-18560-gfbe18d971/xtp/xtp-2a31d70/src/libxtp/
H A Dmd2qmengine.cc96 Eigen::Vector3d r_pbc = top.PbShortestConnect(CoM, a.getPos()); in CheckMolWhole() local
97 Eigen::Vector3d shift = r_pbc - r; in CheckMolWhole()
113 Eigen::Vector3d r_pbc = top.PbShortestConnect(CoM, a.getPos()); in MakeSegmentsWholePBC() local
114 Eigen::Vector3d shift = r_pbc - r; in MakeSegmentsWholePBC()
H A Djobtopology.cc153 Eigen::Vector3d r_pbc = top.PbShortestConnect(center, mol.getPos()); in ShiftPBC() local
155 Eigen::Vector3d shift = r_pbc - r; in ShiftPBC()
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tools/cubecruncher/
H A Dcubecruncher.f90228 REAL(KIND=dp), DIMENSION(3) :: r_pbc local
233 r_pbc=MATMUL(cube%h,s)
321 REAL(KIND=dp), DIMENSION(3) :: A, O, r, r_pbc local
327 r_pbc = pbc(r,cube)
328 cube%coords(:,I1) = r_pbc+center
/dports/science/cp2k-data/cp2k-7.1.0/tools/cubecruncher/
H A Dcubecruncher.f90228 REAL(KIND=dp), DIMENSION(3) :: r_pbc local
233 r_pbc=MATMUL(cube%h,s)
321 REAL(KIND=dp), DIMENSION(3) :: A, O, r, r_pbc local
327 r_pbc = pbc(r,cube)
328 cube%coords(:,I1) = r_pbc+center