| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/gen1int/test_f90/carmom/ |
| H A D | test_contr_cgto_carmom.F90 | 51 integer, allocatable :: power_bra(:,:) !powers on bra and ket centers local
176 allocate(power_bra(3,num_cgto_bra), stat=ierr)
190 deallocate(power_bra)
199 power_bra(1,addr_bra) = xpow
200 power_bra(2,addr_bra) = ypow
201 power_bra(3,addr_bra) = ANGULAR_BLOCK(iblock)-(xpow+ypow)
223 deallocate(power_bra)
229 call reorder_cgto_ints(ANGULAR_BLOCK(iblock), num_cgto_bra, power_bra, &
235 deallocate(power_bra)
|
| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/gen1int/test_f90/delta/ |
| H A D | test_contr_cgto_delta.F90 | 50 integer, allocatable :: power_bra(:,:) !powers on bra and ket centers local
185 allocate(power_bra(3,num_cgto_bra), stat=ierr)
199 deallocate(power_bra)
208 power_bra(1,addr_bra) = xpow
209 power_bra(2,addr_bra) = ypow
210 power_bra(3,addr_bra) = ANGULAR_BLOCK(iblock)-(xpow+ypow)
232 deallocate(power_bra)
238 call reorder_cgto_ints(ANGULAR_BLOCK(iblock), num_cgto_bra, power_bra, &
244 deallocate(power_bra)
|
| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/gen1int/test_f90/nucpot/ |
| H A D | test_contr_cgto_nucpot.F90 | 50 integer, allocatable :: power_bra(:,:) !powers on bra and ket centers local
185 allocate(power_bra(3,num_cgto_bra), stat=ierr)
199 deallocate(power_bra)
208 power_bra(1,addr_bra) = xpow
209 power_bra(2,addr_bra) = ypow
210 power_bra(3,addr_bra) = ANGULAR_BLOCK(iblock)-(xpow+ypow)
232 deallocate(power_bra)
238 call reorder_cgto_ints(ANGULAR_BLOCK(iblock), num_cgto_bra, power_bra, &
244 deallocate(power_bra)
|
| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/gen1int/test_py/ |
| H A D | test_trace_ints.py | 69 self.power_bra = []
72 self.power_bra.append([x,y,self.ang_bra-(x+y)])
102 ro_ints = reorder_cgto(self.ang_bra,self.power_bra,
111 gint_row = self.power_bra[i][1] \
112 + (ang2_bra3-self.power_bra[i][2])*self.power_bra[i][2]/2
129 tr_ints = trace_reorder_cgto(self.ang_bra,self.power_bra,
|
| H A D | test_norm_contr_gto.py | 69 self.power_bra = []
72 self.power_bra.append([x,y,self.ang_bra-(x+y)])
102 ro_ints = reorder_cgto(self.ang_bra,self.power_bra,
111 gint_row = self.power_bra[i][1] \
112 + (ang2_bra3-self.power_bra[i][2])*self.power_bra[i][2]/2
129 tr_ints = trace_reorder_cgto(self.ang_bra,self.power_bra,
|
| H A D | test_reorder_ints.py | 69 self.power_bra = []
72 self.power_bra.append([x,y,self.ang_bra-(x+y)])
102 ro_ints = reorder_cgto(self.ang_bra,self.power_bra,
111 gint_row = self.power_bra[i][1] \
112 + (ang2_bra3-self.power_bra[i][2])*self.power_bra[i][2]/2
129 tr_ints = trace_reorder_cgto(self.ang_bra,self.power_bra,
|
| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/gen1int/src/tools/ |
| H A D | trace_ints.F90 | 137 subroutine trace_cgto_ints(ang_bra, num_cgto_bra, power_bra, & argument
145 integer, intent(in) :: power_bra(3,num_cgto_bra) local
197 addr_bra = 1+power_bra(2,ibra)+(dang_bra_tri-power_bra(3,ibra))*power_bra(3,ibra)/2
|
| H A D | reorder_ints.F90 | 270 subroutine reorder_cgto_ints(ang_bra, num_cgto_bra, power_bra, & argument
278 integer, intent(in) :: power_bra(3,num_cgto_bra) local
329 addr_bra = 1+power_bra(2,ibra)+(dang_bra_tri-power_bra(3,ibra))*power_bra(3,ibra)/2
|
| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/gen1int/test_f90/tools/ |
| H A D | test_trace_ints.F90 | 51 integer power_bra(3,NUM_CGTO_BRA) !Cartesian powers on bra center local
160 power_bra(1,addr_bra) = ANG_BRA-(zpow+ypow)
161 power_bra(2,addr_bra) = ypow
162 power_bra(3,addr_bra) = zpow
205 call reorder_cgto_ints(ANG_BRA, NUM_CGTO_BRA, power_bra, &
220 call trace_cgto_ints(ANG_BRA, NUM_CGTO_BRA, power_bra, &
|
| H A D | test_reorder_ints.F90 | 49 integer power_bra(3,NUM_CGTO_BRA) !Cartesian powers on bra center local
175 power_bra(1,addr_bra) = ANG_BRA-(zpow+ypow)
176 power_bra(2,addr_bra) = ypow
177 power_bra(3,addr_bra) = zpow
210 call reorder_cgtos(ANG_BRA, NUM_CGTO_BRA, power_bra, 1, NUM_CONTR_BRA, &
251 call reorder_cgto_ints(ANG_BRA, NUM_CGTO_BRA, power_bra, &
|
| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/gen1int/doc/ |
| H A D | manual.tex | 679 & & \verb|power_bra| & Cartesian powers of basis functions on bra center\\
696 …& \textbf{Out} & \verb|ro_ints| & reordered integrals according to given \verb|power_bra| and \ver…
1126 call reorder_cgto_ints(ang_bra, num_cgto_bra, power_bra, &
1183 call reorder_cgto_ints(ang_bra, num_cgto_bra, power_bra, &
|