| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/tce/ |
| H A D | ccsd_energy_loc.F | 1 subroutine ccsd_energy_loc(d_e,d_f1,d_v2,d_t1,d_t2, argument
19 integer d_f1,d_e,d_t1,d_t2,d_v2,d_r1,d_r2 local
70 call ccsd_e(d_f1,d_e,k_t1_local,d_t2,d_v2,
84 call icsd_t1(d_f1,d_r1,k_t1_local,d_t2,d_v2,
88 call ccsd_t1(d_f1,d_r1,k_t1_local,d_t2,d_v2,
100 call cc2_t2(d_f1,d_r2,k_t1_local,
112 call icsd_t2(d_f1,d_r2,k_t1_local,d_t2,d_v2,
261 integer d_f1,d_e,d_t1,d_t2,d_v2,d_r1,d_r2 local
296 call ccsd_e(d_f1,d_e,d_t1,d_t2,d_v2,
306 call ccsd_t1(d_f1,d_r1,d_t1,d_t2,d_v2,
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| H A D | tce_fock_create.F | 1 subroutine tce_fock_create(rtdb,d_f1,l_f1_offset,k_f1_offset) argument
76 call createfile(filename,d_f1,size_1e)
78 call tce_mo1e(g_ao1e,d_f1,k_f1_offset)
80 call tce_mo1e_epsilon(d_f1)
82 call gatoeaf(d_f1)
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| H A D | tce_ccsdtq_driver.F | 4 & d_f1,k_f1_offset,d_v2,k_v2_offset,diis_t4)
47 integer d_f1 ! SF handle for MO 1e integrals
90 call ccsdtq_e(d_f1,d_e,d_t1,d_t2,d_v2,
96 call ccsdtq_t1(d_f1,d_r1,d_t1,d_t2,d_t3,d_v2,
102 call ccsdtq_t2(d_f1,d_r2,d_t1,d_t2,d_t3,d_t4,d_v2,
109 call ccsdtq_t3(d_f1,d_r3,d_t1,d_t2,d_t3,d_t4,d_v2,
116 call ccsdtq_t4(d_f1,d_r4,d_t1,d_t2,d_t3,d_t4,d_v2,
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| H A D | ccsd_imaginary.F | 1 subroutine ccsd_imaginary(d_a0,d_f1,d_v2,d_d1, argument
25 integer d_a0,d_f1,d_v2,d_d1(3) local
282 integer d_f1,d_v2,d_d1(3),d_t1,d_t2 local
490 integer d_f1,d_v2,d_d1(3),d_t1,d_t2 local
707 integer d_f1,d_v2,d_d1(3),d_t1,d_t2 local
1060 integer d_f1,d_v2,d_d1(3),d_t1,d_t2 local
1250 integer d_f1,d_v2,d_d1(3),d_t1,d_t2 local
1356 integer d_a0,d_f1,d_v2,d_d1(3) local
1467 call alpha_2(d_f1,d_a0,d_t1,d_t2,
1481 call alpha_2(d_f1,d_a0,d_t1,d_t2,
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| H A D | cc2_energy.F | 6 subroutine cc2_energy(d_e,d_f1,d_v2,d_t1,d_t2, argument
21 integer d_f1,d_e,d_t1,d_t2,d_v2,d_r1,d_r2 local
49 call ccsdt_e(d_f1,d_e,d_t1,d_t2,d_v2,
56 call cc2_t1(d_f1,d_r1,d_t1,d_t2,d_v2,k_f1_offset,
67 call cc2_t2(d_f1,d_r2,d_t1,d_t2,d_v2,k_f1_offset,k_t2_offset,
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/tce/ |
| H A D | ccsd_energy_loc.F | 1 subroutine ccsd_energy_loc(d_e,d_f1,d_v2,d_t1,d_t2, argument
19 integer d_f1,d_e,d_t1,d_t2,d_v2,d_r1,d_r2
70 call ccsd_e(d_f1,d_e,k_t1_local,d_t2,d_v2,
84 call icsd_t1(d_f1,d_r1,k_t1_local,d_t2,d_v2,
88 call ccsd_t1(d_f1,d_r1,k_t1_local,d_t2,d_v2,
100 call cc2_t2(d_f1,d_r2,k_t1_local,
112 call icsd_t2(d_f1,d_r2,k_t1_local,d_t2,d_v2,
261 integer d_f1,d_e,d_t1,d_t2,d_v2,d_r1,d_r2
296 call ccsd_e(d_f1,d_e,d_t1,d_t2,d_v2,
306 call ccsd_t1(d_f1,d_r1,d_t1,d_t2,d_v2,
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| H A D | tce_fock_create.F | 1 subroutine tce_fock_create(rtdb,d_f1,l_f1_offset,k_f1_offset) argument
76 call createfile(filename,d_f1,size_1e)
78 call tce_mo1e(g_ao1e,d_f1,k_f1_offset)
80 call tce_mo1e_epsilon(d_f1)
82 call gatoeaf(d_f1)
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| H A D | tce_ccsdtq_driver.F | 4 & d_f1,k_f1_offset,d_v2,k_v2_offset,diis_t4)
47 integer d_f1 ! SF handle for MO 1e integrals
90 call ccsdtq_e(d_f1,d_e,d_t1,d_t2,d_v2,
96 call ccsdtq_t1(d_f1,d_r1,d_t1,d_t2,d_t3,d_v2,
102 call ccsdtq_t2(d_f1,d_r2,d_t1,d_t2,d_t3,d_t4,d_v2,
109 call ccsdtq_t3(d_f1,d_r3,d_t1,d_t2,d_t3,d_t4,d_v2,
116 call ccsdtq_t4(d_f1,d_r4,d_t1,d_t2,d_t3,d_t4,d_v2,
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| H A D | ccsd_imaginary.F | 1 subroutine ccsd_imaginary(d_a0,d_f1,d_v2,d_d1, argument
25 integer d_a0,d_f1,d_v2,d_d1(3)
282 integer d_f1,d_v2,d_d1(3),d_t1,d_t2
490 integer d_f1,d_v2,d_d1(3),d_t1,d_t2
707 integer d_f1,d_v2,d_d1(3),d_t1,d_t2
1060 integer d_f1,d_v2,d_d1(3),d_t1,d_t2
1250 integer d_f1,d_v2,d_d1(3),d_t1,d_t2
1356 integer d_a0,d_f1,d_v2,d_d1(3)
1467 call alpha_2(d_f1,d_a0,d_t1,d_t2,
1481 call alpha_2(d_f1,d_a0,d_t1,d_t2,
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| H A D | cc2_energy.F | 6 subroutine cc2_energy(d_e,d_f1,d_v2,d_t1,d_t2, argument
21 integer d_f1,d_e,d_t1,d_t2,d_v2,d_r1,d_r2
49 call ccsdt_e(d_f1,d_e,d_t1,d_t2,d_v2,
56 call cc2_t1(d_f1,d_r1,d_t1,d_t2,d_v2,k_f1_offset,
67 call cc2_t2(d_f1,d_r2,d_t1,d_t2,d_v2,k_f1_offset,k_t2_offset,
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/tce/gradients/ |
| H A D | ccsdtq_energy.F | 1 subroutine ccsdtq_energy(d_f1,d_e,d_t1,d_t2,d_t3,d_t4, argument
20 integer d_f1,d_e,d_t1,d_t2,d_t3,d_t4
46 call ccsdtq_e(d_f1,d_e,d_t1,d_t2,d_v2,
52 call ccsdtq_t1(d_f1,d_r1,d_t1,d_t2,d_t3,d_v2,
58 call ccsdtq_t2(d_f1,d_r2,d_t1,d_t2,d_t3,d_t4,d_v2,
65 call ccsdtq_t3(d_f1,d_r3,d_t1,d_t2,d_t3,d_t4,d_v2,
72 call ccsdtq_t4(d_f1,d_r4,d_t1,d_t2,d_t3,d_t4,d_v2,
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| H A D | tce_cisdtq_energy.F | 1 subroutine tce_cisdtq_energy(d_f1,d_v2,d_t1,d_t2,d_t3,d_t4, argument
19 integer d_f1,d_v2,d_t1,d_t2,d_t3,d_t4,d_r1,d_r2,d_r3,d_r4,d_e
43 call cisdtq_e(d_f1,d_e,d_t1,d_t2,d_v2,
49 call cisdtq_c1(d_e,d_f1,d_r1,d_t1,d_t2,d_t3,d_v2,
55 call cisdtq_c2(d_e,d_f1,d_r2,d_t1,d_t2,d_t3,d_t4,d_v2,
62 call cisdtq_c3(d_e,d_f1,d_r3,d_t1,d_t2,d_t3,d_t4,d_v2,
69 call cisdtq_c4(d_e,d_f1,d_r4,d_t2,d_t3,d_t4,d_v2,
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| H A D | ccsdt_energy.F | 1 subroutine ccsdt_energy(d_f1,d_e,d_t1,d_t2,d_t3,d_v2, argument
18 integer d_f1,d_e,d_t1,d_t2,d_t3,d_v2,d_r1,d_r2,d_r3
41 call ccsdt_e(d_f1,d_e,d_t1,d_t2,d_v2,
48 call ccsdt_t1(d_f1,d_r1,d_t1,d_t2,d_t3,d_v2,
54 call ccsdt_t2(d_f1,d_r2,d_t1,d_t2,d_t3,d_v2,
60 call ccsdt_t3(d_f1,d_r3,d_t1,d_t2,d_t3,d_v2,
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| H A D | tce_cisdt_energy.F | 1 subroutine tce_cisdt_energy(d_f1,d_v2,d_t1,d_t2,d_t3, argument
18 integer d_f1,d_v2,d_t1,d_t2,d_t3,d_r1,d_r2,d_r3,d_e
42 call cisdt_e(d_f1,d_e,d_t1,d_t2,d_v2,
48 call cisdt_c1(d_e,d_f1,d_r1,d_t1,d_t2,d_t3,d_v2,
54 call cisdt_c2(d_e,d_f1,d_r2,d_t1,d_t2,d_t3,d_v2,
60 call cisdt_c3(d_e,d_f1,d_r3,d_t1,d_t2,d_t3,d_v2,
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| H A D | ccsdtq_left.F | 1 subroutine ccsdtq_left(d_f1,d_lr1,d_lr2,d_lr3,d_lr4, argument
19 integer d_f1,k_f1_offset
52 call ccsdtq_lambda1(d_f1,d_lr1,d_t1,d_t2,d_t3,d_t4,d_v2,
60 call ccsdtq_lambda2(d_f1,d_lr2,d_t1,d_t2,d_t3,d_t4,d_v2,
68 call ccsdtq_lambda3(d_f1,d_lr3,d_t1,d_t2,d_t3,d_v2,
76 call ccsdtq_lambda4(d_f1,d_lr4,d_t1,d_t2,d_v2,
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| H A D | tce_mp4_energy.F | 1 subroutine tce_mp4_energy(d_f1,d_v2,d_u1,d_u2, argument
23 integer d_f1,d_v2,d_u1,d_u2,d_w1,d_w2,d_w3,d_r1,d_r2,d_r3,d_e,d_e2
57 call mbpt1_t1(d_f1,d_r1,d_u1,d_u2,k_f1_offset,k_r1_offset,
62 call mbpt1_t2(d_f1,d_r2,d_u1,d_u2,d_v2,k_f1_offset,
121 call mbpt2_t1(d_f1,d_r1,d_u1,d_u2,d_w1,d_w2,d_v2,
129 call mbpt2_t2_b(d_f1,d_r2,d_u1,d_u2,d_w1,d_w2,d_v2,
137 call mbpt2_t2(d_f1,d_r2,d_u1,d_u2,d_w2,d_w3,d_v2,
144 call mbpt2_t3(d_f1,d_r3,d_u1,d_u2,d_w2,d_w3,d_v2,
223 call mbpt3_t1(d_e2,d_f1,d_r1,d_u1,d_w1,d_w2,d_w3,d_t1,
230 call mbpt3_t2(d_e2,d_f1,d_r2,d_u2,d_w1,d_w2,d_w3,
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| H A D | tce_cisd_energy.F | 1 subroutine tce_cisd_energy(d_f1,d_v2,d_t1,d_t2,d_r1,d_r2,d_e, argument
16 integer d_f1,d_v2,d_t1,d_t2,d_r1,d_r2,d_e
38 call cisd_e(d_f1,d_e,d_t1,d_t2,d_v2,
44 call cisd_c1(d_e,d_f1,d_r1,d_t1,d_t2,d_v2,
50 call cisd_c2(d_e,d_f1,d_r2,d_t1,d_t2,d_v2,
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| H A D | ccsd_energy.F | 1 subroutine ccsd_energy(d_f1,d_e,d_t1,d_t2,d_v2,d_r1,d_r2, argument
16 integer d_f1,d_e,d_t1,d_t2,d_v2,d_r1,d_r2
38 call ccsd_e(d_f1,d_e,d_t1,d_t2,d_v2,
44 call ccsd_t1(d_f1,d_r1,d_t1,d_t2,d_v2,
50 call ccsd_t2(d_f1,d_r2,d_t1,d_t2,d_v2,
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/tce/gradients/ |
| H A D | ccsdtq_energy.F | 1 subroutine ccsdtq_energy(d_f1,d_e,d_t1,d_t2,d_t3,d_t4, argument
20 integer d_f1,d_e,d_t1,d_t2,d_t3,d_t4
46 call ccsdtq_e(d_f1,d_e,d_t1,d_t2,d_v2,
52 call ccsdtq_t1(d_f1,d_r1,d_t1,d_t2,d_t3,d_v2,
58 call ccsdtq_t2(d_f1,d_r2,d_t1,d_t2,d_t3,d_t4,d_v2,
65 call ccsdtq_t3(d_f1,d_r3,d_t1,d_t2,d_t3,d_t4,d_v2,
72 call ccsdtq_t4(d_f1,d_r4,d_t1,d_t2,d_t3,d_t4,d_v2,
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| H A D | tce_cisdtq_energy.F | 1 subroutine tce_cisdtq_energy(d_f1,d_v2,d_t1,d_t2,d_t3,d_t4, argument
19 integer d_f1,d_v2,d_t1,d_t2,d_t3,d_t4,d_r1,d_r2,d_r3,d_r4,d_e
43 call cisdtq_e(d_f1,d_e,d_t1,d_t2,d_v2,
49 call cisdtq_c1(d_e,d_f1,d_r1,d_t1,d_t2,d_t3,d_v2,
55 call cisdtq_c2(d_e,d_f1,d_r2,d_t1,d_t2,d_t3,d_t4,d_v2,
62 call cisdtq_c3(d_e,d_f1,d_r3,d_t1,d_t2,d_t3,d_t4,d_v2,
69 call cisdtq_c4(d_e,d_f1,d_r4,d_t2,d_t3,d_t4,d_v2,
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| H A D | ccsdt_energy.F | 1 subroutine ccsdt_energy(d_f1,d_e,d_t1,d_t2,d_t3,d_v2, argument
18 integer d_f1,d_e,d_t1,d_t2,d_t3,d_v2,d_r1,d_r2,d_r3
41 call ccsdt_e(d_f1,d_e,d_t1,d_t2,d_v2,
48 call ccsdt_t1(d_f1,d_r1,d_t1,d_t2,d_t3,d_v2,
54 call ccsdt_t2(d_f1,d_r2,d_t1,d_t2,d_t3,d_v2,
60 call ccsdt_t3(d_f1,d_r3,d_t1,d_t2,d_t3,d_v2,
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| H A D | tce_cisdt_energy.F | 1 subroutine tce_cisdt_energy(d_f1,d_v2,d_t1,d_t2,d_t3, argument
18 integer d_f1,d_v2,d_t1,d_t2,d_t3,d_r1,d_r2,d_r3,d_e
42 call cisdt_e(d_f1,d_e,d_t1,d_t2,d_v2,
48 call cisdt_c1(d_e,d_f1,d_r1,d_t1,d_t2,d_t3,d_v2,
54 call cisdt_c2(d_e,d_f1,d_r2,d_t1,d_t2,d_t3,d_v2,
60 call cisdt_c3(d_e,d_f1,d_r3,d_t1,d_t2,d_t3,d_v2,
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| H A D | ccsdtq_left.F | 1 subroutine ccsdtq_left(d_f1,d_lr1,d_lr2,d_lr3,d_lr4, argument
19 integer d_f1,k_f1_offset
52 call ccsdtq_lambda1(d_f1,d_lr1,d_t1,d_t2,d_t3,d_t4,d_v2,
60 call ccsdtq_lambda2(d_f1,d_lr2,d_t1,d_t2,d_t3,d_t4,d_v2,
68 call ccsdtq_lambda3(d_f1,d_lr3,d_t1,d_t2,d_t3,d_v2,
76 call ccsdtq_lambda4(d_f1,d_lr4,d_t1,d_t2,d_v2,
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| H A D | tce_mp4_energy.F | 1 subroutine tce_mp4_energy(d_f1,d_v2,d_u1,d_u2, argument
23 integer d_f1,d_v2,d_u1,d_u2,d_w1,d_w2,d_w3,d_r1,d_r2,d_r3,d_e,d_e2
57 call mbpt1_t1(d_f1,d_r1,d_u1,d_u2,k_f1_offset,k_r1_offset,
62 call mbpt1_t2(d_f1,d_r2,d_u1,d_u2,d_v2,k_f1_offset,
121 call mbpt2_t1(d_f1,d_r1,d_u1,d_u2,d_w1,d_w2,d_v2,
129 call mbpt2_t2_b(d_f1,d_r2,d_u1,d_u2,d_w1,d_w2,d_v2,
137 call mbpt2_t2(d_f1,d_r2,d_u1,d_u2,d_w2,d_w3,d_v2,
144 call mbpt2_t3(d_f1,d_r3,d_u1,d_u2,d_w2,d_w3,d_v2,
223 call mbpt3_t1(d_e2,d_f1,d_r1,d_u1,d_w1,d_w2,d_w3,d_t1,
230 call mbpt3_t2(d_e2,d_f1,d_r2,d_u2,d_w1,d_w2,d_w3,
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| H A D | tce_cisd_energy.F | 1 subroutine tce_cisd_energy(d_f1,d_v2,d_t1,d_t2,d_r1,d_r2,d_e, argument
16 integer d_f1,d_v2,d_t1,d_t2,d_r1,d_r2,d_e
38 call cisd_e(d_f1,d_e,d_t1,d_t2,d_v2,
44 call cisd_c1(d_e,d_f1,d_r1,d_t1,d_t2,d_v2,
50 call cisd_c2(d_e,d_f1,d_r2,d_t1,d_t2,d_v2,
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