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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dsemi_empirical_int_num.F113 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 …]
H A Dsemi_empirical_expns3_methods.F56 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 …]
H A Dsemi_empirical_int_ana.F198 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 …]
H A Dsemi_empirical_integrals.F70 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 …]
H A Dse_fock_matrix_integrals.F70 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 …]
H A Dsemi_empirical_int_debug.F28 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 …]
H A Dsemi_empirical_int_debug.h13 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 …]
H A Dsemi_empirical_int_gks.F89 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 …]
H A Dsemi_empirical_int3_utils.F49 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)
H A Dsemi_empirical_int_utils.F255 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 …]
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dsemi_empirical_int_num.F113 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 …]
H A Dsemi_empirical_expns3_methods.F56 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 …]
H A Dsemi_empirical_int_ana.F198 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 …]
H A Dsemi_empirical_integrals.F70 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 …]
H A Dse_fock_matrix_integrals.F70 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 …]
H A Dsemi_empirical_int_debug.F28 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 …]
H A Dsemi_empirical_int_debug.h13 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 …]
H A Dsemi_empirical_int_gks.F89 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 …]
H A Dsemi_empirical_int3_utils.F49 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)
H A Dsemi_empirical_int_utils.F255 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 …]