| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/tce/ducc/ |
| H A D | rot_vir.F | 1 subroutine rot_vir(rtdb,q_orb,q_ele_a,q_ele_b,nacto,nrotv, argument
18 integer q_orb,q_ele_a,q_ele_b
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/tce/ducc/ |
| H A D | rot_vir.F | 1 subroutine rot_vir(rtdb,q_orb,q_ele_a,q_ele_b,nacto,nrotv, argument
18 integer q_orb,q_ele_a,q_ele_b
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/tce/ |
| H A D | tce_init.F | 59 integer q_orb,q_ele_a,q_ele_b
814 q_orb=2
815 if (.not.rtdb_get(rtdb,'tce:qorb',mt_int,1,q_orb))
824 write(LuOut,2010) q_orb
849 nfv(1)=nmo(1)-nocc(1)-(q_orb-q_ele_a)
870 nfv(1)=nmo(1)-nocc(1)-(q_orb-q_ele_a)
871 nfv(2)=nmo(2)-nocc(2)-(q_orb-q_ele_b)
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| H A D | tce_energy.F | 162 integer q_ele_a,q_ele_b,q_orb local
911 if (.not.rtdb_get(rtdb,'tce:qorb',mt_int,1,q_orb))
941 call rot_vir(rtdb,q_orb,q_ele_a,q_ele_b,nacto,nrotv,
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/tce/ |
| H A D | tce_init.F | 59 integer q_orb,q_ele_a,q_ele_b
813 q_orb=2
814 if (.not.rtdb_get(rtdb,'tce:qorb',mt_int,1,q_orb))
823 write(LuOut,2010) q_orb
848 nfv(1)=nmo(1)-nocc(1)-(q_orb-q_ele_a)
869 nfv(1)=nmo(1)-nocc(1)-(q_orb-q_ele_a)
870 nfv(2)=nmo(2)-nocc(2)-(q_orb-q_ele_b)
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| H A D | tce_energy.F | 162 integer q_ele_a,q_ele_b,q_orb local
911 if (.not.rtdb_get(rtdb,'tce:qorb',mt_int,1,q_orb))
941 call rot_vir(rtdb,q_orb,q_ele_a,q_ele_b,nacto,nrotv,
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/develop/ |
| H A D | jantest.F | 1373 integer m_orb, n_orb, p_orb, q_orb local
1412 q_orb = (q-1)/2 + 1
1414 if ((q-2*q_orb).ne.0)q_spin = 1
1418 g = g_mo(m_orb,n_orb,p_orb,q_orb)
1421 g = g - g_mo(m_orb,n_orb,q_orb,p_orb)
1549 integer m_orb, n_orb, p_orb, q_orb local
1588 q_orb = (q-1)/2 + 1
1590 if ((q-2*q_orb).ne.0)q_spin = 1
1594 g = g_mo(m_orb,n_orb,p_orb,q_orb)
1709 q_orb = (q-1)/2 + 1
[all …]
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/develop/ |
| H A D | jantest.F | 1373 integer m_orb, n_orb, p_orb, q_orb
1412 q_orb = (q-1)/2 + 1
1414 if ((q-2*q_orb).ne.0)q_spin = 1
1418 g = g_mo(m_orb,n_orb,p_orb,q_orb)
1421 g = g - g_mo(m_orb,n_orb,q_orb,p_orb)
1549 integer m_orb, n_orb, p_orb, q_orb
1588 q_orb = (q-1)/2 + 1
1590 if ((q-2*q_orb).ne.0)q_spin = 1
1594 g = g_mo(m_orb,n_orb,p_orb,q_orb)
1709 q_orb = (q-1)/2 + 1
[all …]
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