/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | semi_empirical_int_num.F | 113 kk = sepj%natorb 286 lastj = sepj%natorb 349 lastj = sepj%natorb 548 alpj = sepj%alp 625 daj = sepj%d(1) 626 dbj = sepj%d(2) 645 IF ((sepi%z == 1 .AND. (sepj%z == 6 .OR. sepj%z == 7 .OR. sepj%z == 8)) .OR. & 663 (sepj%a*EXP(-sepj%b*(rij - sepj%c)**2))*sepi%zeff*sepj%zeff/rij 834 DO i = 1, sepj%core_size 877 sj = (sepj%natorb > 1) [all …]
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H A D | semi_empirical_expns3_methods.F | 56 NULLIFY (sepi, sepj) 74 CALL setup_c3_coeff(sepi, sepj, i, j, itype) 111 zj = -sepj%zeff 149 IF (sepj%natorb > 1) THEN 159 IF (sepj%dorb) THEN 181 sepi%expns3_int(jkind)%expns3%e2a(1:sepj%natorb) = e2a(1:sepj%natorb) 183 sepj%expns3_int(ikind)%expns3%core_core = core_core 184 sepj%expns3_int(ikind)%expns3%e1b(1:sepj%natorb) = e2a(1:sepj%natorb) 192 DO j = 1, sepj%natorb 203 DO i = 1, sepj%natorb [all …]
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H A D | semi_empirical_int_ana.F | 198 IF (invert .AND. l_e2a) CALL invert_integral(sepj, sepj, int1el=e2a) 316 IF (invert .AND. l_de2a) CALL invert_derivative(sepj, sepj, dint1el=de2a) 403 alpj = sepj%alp 416 IF (sepj%z == 7 .OR. sepj%z == 8) THEN 570 IF ((sepi%z == 1 .AND. (sepj%z == 6 .OR. sepj%z == 7 .OR. sepj%z == 8)) .OR. & 602 (sepj%a*EXP(-sepj%b*(rij - sepj%c)**2))*zz/rij + & 609 … (sepj%a*EXP(-sepj%b*(rij - sepj%c)**2)*(-2.0_dp*sepj%b*(rij - sepj%c)))*zz/rij - & 610 (sepj%a*EXP(-sepj%b*(rij - sepj%c)**2))*zz/rij**2 + & 1308 kk = sepj%natorb 1701 lastj = sepj%natorb [all …]
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H A D | semi_empirical_integrals.F | 70 TYPE(semi_empirical_type), POINTER :: sepi, sepj local 89 nints = (sepi%natorb*(sepi%natorb + 1)/2)*(sepj%natorb*(sepj%natorb + 1)/2) 222 TYPE(semi_empirical_type), POINTER :: sepi, sepj local 248 IF (PRESENT(e2a)) nints_2 = (sepj%natorb*(sepj%natorb + 1)/2) 265 CALL rotnuc_gks(sepi, sepj, rij, e1b=e1b, e2a=e2a, & 353 CALL rotnuc_gks(sepi, sepj, rij, e1b=e1b, e2a=e2a, & 368 CALL rotnuc_gks(sepi, sepj, rij, e1b=e1b, e2a=e2a, & 400 TYPE(semi_empirical_type), POINTER :: sepi, sepj local 441 TYPE(semi_empirical_type), POINTER :: sepi, sepj local 476 TYPE(semi_empirical_type), POINTER :: sepi, sepj local [all …]
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H A D | se_fock_matrix_integrals.F | 70 DIMENSION(sepj%natorb, sepj%natorb), INTENT(IN) :: pj_block 109 DO i1L = 1, sepj%natorb 149 DIMENSION(sepj%natorb, sepj%natorb), INTENT(IN) :: pj_block 191 DO i1L = 1, sepj%natorb 457 natorb(2) = sepj%natorb 549 natorb(2) = sepj%natorb 639 natorb(2) = sepj%natorb 727 natorb(2) = sepj%natorb 802 DIMENSION(sepj%natorb, sepj%natorb), INTENT(IN) :: pj_block 826 DO i1L = 1, sepj%natorb [all …]
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H A D | semi_empirical_int_debug.F | 28 TYPE(semi_empirical_type), POINTER :: sepi, sepj local 90 IF (sepi%dorb .OR. sepj%dorb) THEN 164 TYPE(semi_empirical_type), POINTER :: sepi, sepj local 259 TYPE(semi_empirical_type), POINTER :: sepi, sepj local 311 TYPE(semi_empirical_type), POINTER :: sepi, sepj local 412 TYPE(semi_empirical_type), POINTER :: sepi, sepj local 517 TYPE(semi_empirical_type), POINTER :: sepi, sepj local 580 TYPE(semi_empirical_type), POINTER :: sepi, sepj local 598 CALL terep_num(sepi, sepj, rn, ri0, se_taper, se_int_control) 601 CALL terep_num(sepi, sepj, rn, rip, se_taper, se_int_control) [all …]
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H A D | semi_empirical_int_debug.h | 13 SUBROUTINE check_rotmat_der( sepi, sepj, rjiv, ij_matrix, do_invert) 18 TYPE(semi_empirical_type), POINTER :: sepi, sepj 34 SUBROUTINE check_dssss_nucint_ana (sepi,sepj,r,dssss,itype,se_int_control,& 41 TYPE(semi_empirical_type), POINTER :: sepi, sepj 66 TYPE(semi_empirical_type), POINTER :: sepi, sepj 91 TYPE(semi_empirical_type), POINTER :: sepi, sepj 112 SUBROUTINE check_dcorecore_ana(sepi, sepj, rijv, itype,se_int_control,& 119 TYPE(semi_empirical_type), POINTER :: sepi, sepj 147 TYPE(semi_empirical_type), POINTER :: sepi, sepj 173 TYPE(semi_empirical_type), POINTER :: sepi, sepj [all …]
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H A D | semi_empirical_int_gks.F | 89 DO mu = 1, sepj%natorb 136 DO lam = 1, sepj%natorb 188 DO mu = 1, sepj%natorb 314 DO iB = 1, sepj%natorb 532 zz = sepi%zeff*sepj%zeff 534 alpj = sepj%alp 647 DO imB = 1, (sepj%natorb*(sepj%natorb + 1))/2 736 DO imB = 1, (sepj%natorb*(sepj%natorb + 1))/2 771 DO imB = 1, (sepj%natorb*(sepj%natorb + 1))/2 870 DO imB = 1, (sepj%natorb*(sepj%natorb + 1))/2 [all …]
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H A D | semi_empirical_int3_utils.F | 49 FUNCTION ijkl_low_3(sepi, sepj, ij, kl, li, lj, lk, ll, ic, itype, eval) RESULT(res) 50 TYPE(semi_empirical_type), POINTER :: sepi, sepj local 81 pkl = sepj%ko(1) 83 pkl = sepj%ko(9) 86 pkl = sepj%ko(7) 88 pkl = sepj%ko(8)
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H A D | semi_empirical_int_utils.F | 255 pkl = sepj%ko(1) 257 pkl = sepj%ko(9) 260 pkl = sepj%ko(7) 264 pkl = sepj%ko(lkl) 1164 pkl = sepj%ko(1) 1166 pkl = sepj%ko(9) 1169 pkl = sepj%ko(7) 1171 pkl = sepj%ko(8) 1174 dkl = sepj%cs(lkl) 1175 pkl = sepj%ko(lkl) [all …]
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | semi_empirical_int_num.F | 113 kk = sepj%natorb 286 lastj = sepj%natorb 349 lastj = sepj%natorb 548 alpj = sepj%alp 625 daj = sepj%d(1) 626 dbj = sepj%d(2) 645 IF ((sepi%z == 1 .AND. (sepj%z == 6 .OR. sepj%z == 7 .OR. sepj%z == 8)) .OR. & 663 (sepj%a*EXP(-sepj%b*(rij - sepj%c)**2))*sepi%zeff*sepj%zeff/rij 834 DO i = 1, sepj%core_size 877 sj = (sepj%natorb > 1) [all …]
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H A D | semi_empirical_expns3_methods.F | 56 NULLIFY (sepi, sepj) 74 CALL setup_c3_coeff(sepi, sepj, i, j, itype) 111 zj = -sepj%zeff 149 IF (sepj%natorb > 1) THEN 159 IF (sepj%dorb) THEN 181 sepi%expns3_int(jkind)%expns3%e2a(1:sepj%natorb) = e2a(1:sepj%natorb) 183 sepj%expns3_int(ikind)%expns3%core_core = core_core 184 sepj%expns3_int(ikind)%expns3%e1b(1:sepj%natorb) = e2a(1:sepj%natorb) 192 DO j = 1, sepj%natorb 203 DO i = 1, sepj%natorb [all …]
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H A D | semi_empirical_int_ana.F | 198 IF (invert .AND. l_e2a) CALL invert_integral(sepj, sepj, int1el=e2a) 316 IF (invert .AND. l_de2a) CALL invert_derivative(sepj, sepj, dint1el=de2a) 403 alpj = sepj%alp 416 IF (sepj%z == 7 .OR. sepj%z == 8) THEN 570 IF ((sepi%z == 1 .AND. (sepj%z == 6 .OR. sepj%z == 7 .OR. sepj%z == 8)) .OR. & 602 (sepj%a*EXP(-sepj%b*(rij - sepj%c)**2))*zz/rij + & 609 … (sepj%a*EXP(-sepj%b*(rij - sepj%c)**2)*(-2.0_dp*sepj%b*(rij - sepj%c)))*zz/rij - & 610 (sepj%a*EXP(-sepj%b*(rij - sepj%c)**2))*zz/rij**2 + & 1308 kk = sepj%natorb 1701 lastj = sepj%natorb [all …]
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H A D | semi_empirical_integrals.F | 70 TYPE(semi_empirical_type), POINTER :: sepi, sepj local 89 nints = (sepi%natorb*(sepi%natorb + 1)/2)*(sepj%natorb*(sepj%natorb + 1)/2) 222 TYPE(semi_empirical_type), POINTER :: sepi, sepj local 248 IF (PRESENT(e2a)) nints_2 = (sepj%natorb*(sepj%natorb + 1)/2) 265 CALL rotnuc_gks(sepi, sepj, rij, e1b=e1b, e2a=e2a, & 353 CALL rotnuc_gks(sepi, sepj, rij, e1b=e1b, e2a=e2a, & 368 CALL rotnuc_gks(sepi, sepj, rij, e1b=e1b, e2a=e2a, & 400 TYPE(semi_empirical_type), POINTER :: sepi, sepj local 441 TYPE(semi_empirical_type), POINTER :: sepi, sepj local 476 TYPE(semi_empirical_type), POINTER :: sepi, sepj local [all …]
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H A D | se_fock_matrix_integrals.F | 70 DIMENSION(sepj%natorb, sepj%natorb), INTENT(IN) :: pj_block 109 DO i1L = 1, sepj%natorb 149 DIMENSION(sepj%natorb, sepj%natorb), INTENT(IN) :: pj_block 191 DO i1L = 1, sepj%natorb 457 natorb(2) = sepj%natorb 549 natorb(2) = sepj%natorb 639 natorb(2) = sepj%natorb 727 natorb(2) = sepj%natorb 802 DIMENSION(sepj%natorb, sepj%natorb), INTENT(IN) :: pj_block 826 DO i1L = 1, sepj%natorb [all …]
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H A D | semi_empirical_int_debug.F | 28 TYPE(semi_empirical_type), POINTER :: sepi, sepj local 90 IF (sepi%dorb .OR. sepj%dorb) THEN 164 TYPE(semi_empirical_type), POINTER :: sepi, sepj local 259 TYPE(semi_empirical_type), POINTER :: sepi, sepj local 311 TYPE(semi_empirical_type), POINTER :: sepi, sepj local 412 TYPE(semi_empirical_type), POINTER :: sepi, sepj local 517 TYPE(semi_empirical_type), POINTER :: sepi, sepj local 580 TYPE(semi_empirical_type), POINTER :: sepi, sepj local 598 CALL terep_num(sepi, sepj, rn, ri0, se_taper, se_int_control) 601 CALL terep_num(sepi, sepj, rn, rip, se_taper, se_int_control) [all …]
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H A D | semi_empirical_int_debug.h | 13 SUBROUTINE check_rotmat_der( sepi, sepj, rjiv, ij_matrix, do_invert) 18 TYPE(semi_empirical_type), POINTER :: sepi, sepj 34 SUBROUTINE check_dssss_nucint_ana (sepi,sepj,r,dssss,itype,se_int_control,& 41 TYPE(semi_empirical_type), POINTER :: sepi, sepj 66 TYPE(semi_empirical_type), POINTER :: sepi, sepj 91 TYPE(semi_empirical_type), POINTER :: sepi, sepj 112 SUBROUTINE check_dcorecore_ana(sepi, sepj, rijv, itype,se_int_control,& 119 TYPE(semi_empirical_type), POINTER :: sepi, sepj 147 TYPE(semi_empirical_type), POINTER :: sepi, sepj 173 TYPE(semi_empirical_type), POINTER :: sepi, sepj [all …]
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H A D | semi_empirical_int_gks.F | 89 DO mu = 1, sepj%natorb 136 DO lam = 1, sepj%natorb 188 DO mu = 1, sepj%natorb 314 DO iB = 1, sepj%natorb 532 zz = sepi%zeff*sepj%zeff 534 alpj = sepj%alp 647 DO imB = 1, (sepj%natorb*(sepj%natorb + 1))/2 736 DO imB = 1, (sepj%natorb*(sepj%natorb + 1))/2 771 DO imB = 1, (sepj%natorb*(sepj%natorb + 1))/2 870 DO imB = 1, (sepj%natorb*(sepj%natorb + 1))/2 [all …]
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H A D | semi_empirical_int3_utils.F | 49 FUNCTION ijkl_low_3(sepi, sepj, ij, kl, li, lj, lk, ll, ic, itype, eval) RESULT(res) 50 TYPE(semi_empirical_type), POINTER :: sepi, sepj local 81 pkl = sepj%ko(1) 83 pkl = sepj%ko(9) 86 pkl = sepj%ko(7) 88 pkl = sepj%ko(8)
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H A D | semi_empirical_int_utils.F | 255 pkl = sepj%ko(1) 257 pkl = sepj%ko(9) 260 pkl = sepj%ko(7) 264 pkl = sepj%ko(lkl) 1164 pkl = sepj%ko(1) 1166 pkl = sepj%ko(9) 1169 pkl = sepj%ko(7) 1171 pkl = sepj%ko(8) 1174 dkl = sepj%cs(lkl) 1175 pkl = sepj%ko(lkl) [all …]
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