/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/subsys/ |
H A D | cell_types.F | 550 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 [all …]
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/dports/science/cp2k-data/cp2k-7.1.0/src/subsys/ |
H A D | cell_types.F | 550 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 [all …]
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/ |
H A D | dumpdcd.F | 81 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) [all …]
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/dports/science/cp2k-data/cp2k-7.1.0/tools/ |
H A D | dumpdcd.f90 | 78 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) [all …]
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qmmm_se_forces.F | 284 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)
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H A D | qmmm_se_energy.F | 300 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)
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H A D | subcell_types.F | 200 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)
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H A D | qmmm_tb_methods.F | 1271 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)
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H A D | qs_neighbor_lists.F | 1012 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)
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H A D | optimize_embedding_potential.F | 3459 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(:)
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qmmm_se_forces.F | 284 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)
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H A D | qmmm_se_energy.F | 300 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)
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H A D | subcell_types.F | 200 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)
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H A D | qmmm_tb_methods.F | 1271 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)
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H A D | qs_neighbor_lists.F | 1013 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)
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H A D | optimize_embedding_potential.F | 3459 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(:)
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/dports/science/votca/votca-2021.2-18560-gfbe18d971/xtp/src/libxtp/ |
H A D | md2qmengine.cc | 96 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()
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H A D | jobtopology.cc | 153 Eigen::Vector3d r_pbc = top.PbShortestConnect(center, mol.getPos()); in ShiftPBC() local 155 Eigen::Vector3d shift = r_pbc - r; in ShiftPBC()
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/dports/science/votca/votca-2021.2-18560-gfbe18d971/xtp/xtp-2a31d70/src/libxtp/ |
H A D | md2qmengine.cc | 96 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()
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H A D | jobtopology.cc | 153 Eigen::Vector3d r_pbc = top.PbShortestConnect(center, mol.getPos()); in ShiftPBC() local 155 Eigen::Vector3d shift = r_pbc - r; in ShiftPBC()
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tools/cubecruncher/ |
H A D | cubecruncher.f90 | 228 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
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/dports/science/cp2k-data/cp2k-7.1.0/tools/cubecruncher/ |
H A D | cubecruncher.f90 | 228 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
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