| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/ecp/ |
| H A D | ecp_integral.F | 112 logical DryRun,debug_gen,debug_addresses,debug_arrays
128 debug_gen = ibug .gt. 0
131 if (debug_gen) write (LuOut,*) ibug
193 if (debug_gen) write (LuOut,*) 'Number of ECP centers =',n_C
200 if (debug_gen) write (LuOut,*) 'ECP center',i
224 if (debug_gen) write (LuOut,*) 'starting integrals'
245 if (debug_gen) write (LuOut,*) 'One-centre case'
274 if (debug_gen) write (LuOut,*) 'Two-centre case A=C'
303 if (debug_gen) write (LuOut,*) 'Two-centre case B=C'
332 if (debug_gen) write (LuOut,*) 'Three-centre case'
[all …]
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| H A D | ecp_radint0.F | 48 logical debug_gen,debug_addresses,debug_arrays local
59 debug_gen = ibug .gt. 0
65 if (debug_gen) write (LuOut,'(//A,/)') 'Entering ecp_radint0 ...'
129 if (debug_gen) write (LuOut,*) 'Exiting ecp_radint0'
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| H A D | ecp_locint1.F | 52 logical debug_gen,debug_addresses,debug_arrays local
63 debug_gen = ibug .gt. 0
67 if (debug_gen) write (LuOut,'(//A,/)') 'Entering ecp_locint1 ...'
77 if (debug_gen) write (LuOut,*) 'l =',l
186 if (debug_gen) write (LuOut,*) 'Exiting ecp_locint1'
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| H A D | ecp_radint2.F | 72 logical debug_gen,debug_addresses,debug_arrays local
81 debug_gen = ibug .gt. 0
85 if (debug_gen) then
221 if (debug_gen) write (LuOut,'(/A,/)') 'Starting upward recursion'
233 if (debug_gen) write (LuOut,*) 'k_p,l_mid',k_p,l_mid
333 if (debug_gen) write(LuOut,'(/A,/)') 'Starting downward recursion'
344 if (debug_gen) write (LuOut,*) 'k_p,l_mid',k_p,l_mid
537 if (debug_gen)
551 if (debug_gen)
561 if (debug_gen) write (LuOut,'(//A,/)') 'Exiting ecp_radint2'
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| H A D | ecp_grad_b.F | 27 logical debug_gen,debug_addresses,debug_arrays
34 debug_gen = ibug .gt. 0
37 if (debug_gen) write (LuOut,*) 'Entering ecp_grad_b ...'
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| H A D | ecp_grad_a.F | 29 logical debug_gen,debug_addresses,debug_arrays
36 debug_gen = ibug .gt. 0
39 if (debug_gen) write (LuOut,*) 'Entering ecp_grad_a ...'
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/ecp/ |
| H A D | ecp_integral.F | 112 logical DryRun,debug_gen,debug_addresses,debug_arrays
128 debug_gen = ibug .gt. 0
131 if (debug_gen) write (LuOut,*) ibug
193 if (debug_gen) write (LuOut,*) 'Number of ECP centers =',n_C
200 if (debug_gen) write (LuOut,*) 'ECP center',i
224 if (debug_gen) write (LuOut,*) 'starting integrals'
245 if (debug_gen) write (LuOut,*) 'One-centre case'
274 if (debug_gen) write (LuOut,*) 'Two-centre case A=C'
303 if (debug_gen) write (LuOut,*) 'Two-centre case B=C'
332 if (debug_gen) write (LuOut,*) 'Three-centre case'
[all …]
|
| H A D | ecp_radint0.F | 48 logical debug_gen,debug_addresses,debug_arrays local
59 debug_gen = ibug .gt. 0
65 if (debug_gen) write (LuOut,'(//A,/)') 'Entering ecp_radint0 ...'
129 if (debug_gen) write (LuOut,*) 'Exiting ecp_radint0'
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| H A D | ecp_locint1.F | 52 logical debug_gen,debug_addresses,debug_arrays local
63 debug_gen = ibug .gt. 0
67 if (debug_gen) write (LuOut,'(//A,/)') 'Entering ecp_locint1 ...'
77 if (debug_gen) write (LuOut,*) 'l =',l
186 if (debug_gen) write (LuOut,*) 'Exiting ecp_locint1'
|
| H A D | ecp_radint2.F | 72 logical debug_gen,debug_addresses,debug_arrays local
81 debug_gen = ibug .gt. 0
85 if (debug_gen) then
221 if (debug_gen) write (LuOut,'(/A,/)') 'Starting upward recursion'
233 if (debug_gen) write (LuOut,*) 'k_p,l_mid',k_p,l_mid
333 if (debug_gen) write(LuOut,'(/A,/)') 'Starting downward recursion'
344 if (debug_gen) write (LuOut,*) 'k_p,l_mid',k_p,l_mid
537 if (debug_gen)
551 if (debug_gen)
561 if (debug_gen) write (LuOut,'(//A,/)') 'Exiting ecp_radint2'
|
| H A D | ecp_grad_b.F | 27 logical debug_gen,debug_addresses,debug_arrays
34 debug_gen = ibug .gt. 0
37 if (debug_gen) write (LuOut,*) 'Entering ecp_grad_b ...'
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/rel/ |
| H A D | rel_2e4c_sf.F | 88 logical debug_gen ! do general debug printing local
92 debug_gen = ibug .gt. 0
96 if (debug_gen) write (LuOut,*) 'Entering rel_2e4c_sf'
116 if (debug_gen) then
137 if (debug_gen) then
163 if (debug_gen) then
187 if (debug_gen) then
208 if (debug_gen) write (LuOut,*) 'Exiting rel_2e4c_sf'
|
| H A D | rel_LLSSd.F | 109 logical debug_gen ! do general debug printing local
113 debug_gen = ibug .gt. 0
117 if (debug_gen) write (LuOut,*) 'Entering rel_LLSSd'
213 if (debug_gen) write (LuOut,*) 'calling hf2d ++'
227 if (debug_gen) write (LuOut,*) 'calling hf2d -+'
242 if (debug_gen) write (LuOut,*) 'calling hf2d +-'
256 if (debug_gen) write (LuOut,*) 'calling hf2d --'
271 if (debug_gen) write (LuOut,*) 'calling rel_pot'
282 if (debug_gen) write (LuOut,*) 'Exiting rel_LLSSd'
|
| H A D | rel_LLSS.F | 116 logical debug_gen ! do general debug printing local
120 debug_gen = ibug .gt. 0
124 if (debug_gen) write (LuOut,*) 'Entering rel_LLSS'
219 if (debug_gen) write (LuOut,*) 'calling hf2 ++'
238 if (debug_gen) write (LuOut,*) 'calling hf2 +-'
258 if (debug_gen) write (LuOut,*) 'calling hf2 -+'
277 if (debug_gen) write (LuOut,*) 'calling hf2 --'
297 if (debug_gen) write (LuOut,*) 'calling rel_pot'
307 if (debug_gen) write (LuOut,*) 'Exiting rel_LLSS'
|
| H A D | rel_SSSS.F | 124 logical debug_gen ! do general debug printing local
128 debug_gen = ibug .gt. 0
131 if (debug_gen) write (LuOut,*) 'Entering rel_SSSS'
226 if (debug_gen) write (LuOut,*) 'calling rel_LLSS ++'
240 if (debug_gen) write (LuOut,*) 'calling rel_LLSS +-'
255 if (debug_gen) write (LuOut,*) 'calling rel_LLSS -+'
269 if (debug_gen) write (LuOut,*) 'calling rel_LLSS --'
284 if (debug_gen) write (LuOut,*) 'calling rel_pot2'
294 if (debug_gen) write (LuOut,*) 'Exiting rel_SSSS'
|
| H A D | rel_SSLLd.F | 109 logical debug_gen ! do general debug printing local
113 debug_gen = ibug .gt. 0
117 if (debug_gen) write (LuOut,*) 'Entering rel_SSLLd'
212 if (debug_gen) write (LuOut,*) 'calling hf2d ++'
226 if (debug_gen) write (LuOut,*) 'calling hf2d -+'
241 if (debug_gen) write (LuOut,*) 'calling hf2d +-'
255 if (debug_gen) write (LuOut,*) 'calling hf2d --'
270 if (debug_gen) write (LuOut,*) 'calling rel_pot2'
|
| H A D | rel_pot2.F | 86 logical debug_gen ! do general debug printing local
90 debug_gen = ibug .gt. 0
94 if (debug_gen) write (LuOut,'(//A,/)') 'Entering rel_pot ...'
166 if (debug_gen) write (LuOut,*) 'Exiting rel_pot'
|
| H A D | rel_pot.F | 101 logical debug_gen ! do general debug printing local
105 debug_gen = ibug .gt. 0
109 if (debug_gen) then
195 if (debug_gen) write (LuOut,*) 'Exiting rel_pot'
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/rel/ |
| H A D | rel_2e4c_sf.F | 88 logical debug_gen ! do general debug printing
92 debug_gen = ibug .gt. 0
96 if (debug_gen) write (LuOut,*) 'Entering rel_2e4c_sf'
116 if (debug_gen) then
137 if (debug_gen) then
163 if (debug_gen) then
187 if (debug_gen) then
208 if (debug_gen) write (LuOut,*) 'Exiting rel_2e4c_sf'
|
| H A D | rel_LLSS.F | 116 logical debug_gen ! do general debug printing
120 debug_gen = ibug .gt. 0
124 if (debug_gen) write (LuOut,*) 'Entering rel_LLSS'
219 if (debug_gen) write (LuOut,*) 'calling hf2 ++'
238 if (debug_gen) write (LuOut,*) 'calling hf2 +-'
258 if (debug_gen) write (LuOut,*) 'calling hf2 -+'
277 if (debug_gen) write (LuOut,*) 'calling hf2 --'
297 if (debug_gen) write (LuOut,*) 'calling rel_pot'
307 if (debug_gen) write (LuOut,*) 'Exiting rel_LLSS'
|
| H A D | rel_LLSSd.F | 109 logical debug_gen ! do general debug printing
113 debug_gen = ibug .gt. 0
117 if (debug_gen) write (LuOut,*) 'Entering rel_LLSSd'
213 if (debug_gen) write (LuOut,*) 'calling hf2d ++'
227 if (debug_gen) write (LuOut,*) 'calling hf2d -+'
242 if (debug_gen) write (LuOut,*) 'calling hf2d +-'
256 if (debug_gen) write (LuOut,*) 'calling hf2d --'
271 if (debug_gen) write (LuOut,*) 'calling rel_pot'
282 if (debug_gen) write (LuOut,*) 'Exiting rel_LLSSd'
|
| H A D | rel_SSSS.F | 124 logical debug_gen ! do general debug printing
128 debug_gen = ibug .gt. 0
131 if (debug_gen) write (LuOut,*) 'Entering rel_SSSS'
226 if (debug_gen) write (LuOut,*) 'calling rel_LLSS ++'
240 if (debug_gen) write (LuOut,*) 'calling rel_LLSS +-'
255 if (debug_gen) write (LuOut,*) 'calling rel_LLSS -+'
269 if (debug_gen) write (LuOut,*) 'calling rel_LLSS --'
284 if (debug_gen) write (LuOut,*) 'calling rel_pot2'
294 if (debug_gen) write (LuOut,*) 'Exiting rel_SSSS'
|
| H A D | rel_SSLLd.F | 109 logical debug_gen ! do general debug printing local
113 debug_gen = ibug .gt. 0
117 if (debug_gen) write (LuOut,*) 'Entering rel_SSLLd'
212 if (debug_gen) write (LuOut,*) 'calling hf2d ++'
226 if (debug_gen) write (LuOut,*) 'calling hf2d -+'
241 if (debug_gen) write (LuOut,*) 'calling hf2d +-'
255 if (debug_gen) write (LuOut,*) 'calling hf2d --'
270 if (debug_gen) write (LuOut,*) 'calling rel_pot2'
|
| H A D | rel_pot.F | 101 logical debug_gen ! do general debug printing local
105 debug_gen = ibug .gt. 0
109 if (debug_gen) then
195 if (debug_gen) write (LuOut,*) 'Exiting rel_pot'
|
| H A D | rel_pot2.F | 86 logical debug_gen ! do general debug printing
90 debug_gen = ibug .gt. 0
94 if (debug_gen) write (LuOut,'(//A,/)') 'Entering rel_pot ...'
166 if (debug_gen) write (LuOut,*) 'Exiting rel_pot'
|