NWints/rel/rel_onel.F

23       subroutine rel_onel (  subroutine
36       integer n_prim_A ! [input] num. prims in shell A
37       integer n_cont_A ! [input] num general conts in shell A
38       integer l_A      ! [input] angular momentum of shell A
39       integer n_prim_B ! [input] num. prims in shell B
40       integer n_cont_B ! [input] num general conts in shell B
41       integer l_B      ! [input] angular momentum of shell B
42       integer nat      ! [input] number of atoms
43       integer lscr     ! [input] size of scratch array
44       integer lstv     ! [input] size of any integral buffer
45       integer ibug    ! [input] debug variable
46       integer ntyp    ! [input] potential energy integral type
47       double precision Axyz(3)          ! [input] position of center A
48       double precision zeta_A(n_prim_A) ! [input] exponents of shell A
49       double precision coefL_A(n_prim_A,n_cont_A) ! [input] A large coeffs
50       double precision coefS_A(n_prim_A,n_cont_A) ! [input] A small coeffs
51       double precision Bxyz(3)          ! [input] position of center B
52       double precision zeta_B(n_prim_B) ! [input] exponents of shell B
53       double precision coefL_B(n_prim_B,n_cont_B)  ! [input] B large coeffs
54       double precision coefS_B(n_prim_B,n_cont_B)  ! [input] B small coeffs
55       double precision Cxyz(3,nat)  ! [input] all atom positions
56       double precision zan(nat)     ! [input] charges on all atoms
57       double precision exinv(nat)   ! [input] inverse nuclear exponents
58       double precision scr(lscr)    ! [scratch] scratch buffers
59       double precision S(lstv)      ! [output] overlap integrals
60       double precision T(lstv)      ! [output] kinetic energy integrals
61       double precision V(lstv,ntyp) ! [output] potential integrals
62       logical doStil  ! [input] compute modified overlap (True/False)
63       logical doTtil  ! [input] compute modified kinetic (True/False)
64       logical doVtil  ! [input] compute modified potential (True/False)
65       logical canAB   ! [input] compute only canonical ints (false only)
66       logical do_nw   ! [input] can do NW integrals
67       logical do_hnd  ! [input] can do HONDO integrals
68       logical nonrel  ! [input] true if either centre is nonrelativistic
69       logical DryRun  ! [input] true means only compute required memory
75       integer n_cart_a  ! cartesian components of shell A
76       integer n_cart_b  ! cartesian components of shell B
77       integer n_cart_ab ! n_cart_a*n_cart_b
78       integer n_cont_ab ! n_cont_a*n_cont_b
79       integer n_all_b   ! n_cart_b*n_cont_b
80       integer n_all_a   ! n_cart_a*n_cont_a
81       integer n_ab      ! number of integrals
82       integer n_cartp_a ! cartesian components for l_A+1
83       integer n_cartp_b ! cartesian components for l_B+1
84       integer n_allp_b  ! n_cartp_b*n_cont_b
85       integer n_allp_a  ! n_cartp_a*n_cont_a
86       integer n_cartm_a ! cartesian components for l_A-1
87       integer n_cartm_b ! cartesian components for l_B-1
88       integer n_allm_b  ! n_cartm_b*n_cont_b
89       integer n_allm_a  ! n_cartm_a*n_cont_a
90       integer n_intpp   ! number of integrals for l_A+1,l_B+1
91       integer n_intpm   ! number of integrals for l_A-1,l_B+1
92       integer n_intmp   ! number of integrals for l_A+1,l_B-1
93       integer n_intmm   ! number of integrals for l_A-1,l_B-1
94       integer i_xca     ! address in scr of exp*coef for shell A
95       integer i_xcb     ! address in scr of exp*coef for shell B
96       integer i_pp      ! address in scr of integrals for l_A+1,l_B+1
97       integer i_pm      ! address in scr of integrals for l_A-1,l_B+1
98       integer i_mp      ! address in scr of integrals for l_A+1,l_B-1
99       integer i_mm      ! address in scr of integrals for l_A-1,l_B-1
123      &    ('rel_onel: can''t do NW or HONDO integrals',99, INT_ERR)  argument