mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-03 20:53:54 +01:00
95 lines
2.5 KiB
Fortran
95 lines
2.5 KiB
Fortran
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use bitmasks
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BEGIN_PROVIDER [ integer, nMonoEx ]
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BEGIN_DOC
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! Number of single excitations
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END_DOC
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implicit none
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nMonoEx=n_core_inact_orb*n_act_orb+n_core_inact_orb*n_virt_orb+n_act_orb*n_virt_orb
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END_PROVIDER
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BEGIN_PROVIDER [integer, n_c_a_prov]
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&BEGIN_PROVIDER [integer, n_c_v_prov]
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&BEGIN_PROVIDER [integer, n_a_v_prov]
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implicit none
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n_c_a_prov = n_core_inact_orb * n_act_orb
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n_c_v_prov = n_core_inact_orb * n_virt_orb
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n_a_v_prov = n_act_orb * n_virt_orb
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END_PROVIDER
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BEGIN_PROVIDER [integer, excit, (2,nMonoEx)]
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&BEGIN_PROVIDER [character*3, excit_class, (nMonoEx)]
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&BEGIN_PROVIDER [integer, list_idx_c_a, (3,n_c_a_prov) ]
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&BEGIN_PROVIDER [integer, list_idx_c_v, (3,n_c_v_prov) ]
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&BEGIN_PROVIDER [integer, list_idx_a_v, (3,n_a_v_prov) ]
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&BEGIN_PROVIDER [integer, mat_idx_c_a, (n_core_inact_orb,n_act_orb)
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&BEGIN_PROVIDER [integer, mat_idx_c_v, (n_core_inact_orb,n_virt_orb)
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&BEGIN_PROVIDER [integer, mat_idx_a_v, (n_act_orb,n_virt_orb)
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BEGIN_DOC
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! a list of the orbitals involved in the excitation
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END_DOC
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implicit none
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integer :: i,t,a,ii,tt,aa,indx,indx_tmp
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indx=0
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indx_tmp = 0
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do ii=1,n_core_inact_orb
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i=list_core_inact(ii)
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do tt=1,n_act_orb
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t=list_act(tt)
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indx+=1
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excit(1,indx)=i
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excit(2,indx)=t
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excit_class(indx)='c-a'
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indx_tmp += 1
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list_idx_c_a(1,indx_tmp) = indx
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list_idx_c_a(2,indx_tmp) = ii
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list_idx_c_a(3,indx_tmp) = tt
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mat_idx_c_a(ii,tt) = indx
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end do
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end do
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indx_tmp = 0
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do ii=1,n_core_inact_orb
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i=list_core_inact(ii)
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do aa=1,n_virt_orb
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a=list_virt(aa)
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indx+=1
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excit(1,indx)=i
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excit(2,indx)=a
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excit_class(indx)='c-v'
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indx_tmp += 1
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list_idx_c_v(1,indx_tmp) = indx
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list_idx_c_v(2,indx_tmp) = ii
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list_idx_c_v(3,indx_tmp) = aa
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mat_idx_c_v(ii,aa) = indx
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end do
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end do
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indx_tmp = 0
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do tt=1,n_act_orb
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t=list_act(tt)
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do aa=1,n_virt_orb
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a=list_virt(aa)
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indx+=1
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excit(1,indx)=t
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excit(2,indx)=a
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excit_class(indx)='a-v'
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indx_tmp += 1
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list_idx_a_v(1,indx_tmp) = indx
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list_idx_a_v(2,indx_tmp) = tt
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list_idx_a_v(3,indx_tmp) = aa
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mat_idx_a_v(tt,aa) = indx
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end do
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end do
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! if (bavard) then
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write(6,*) ' Filled the table of the Monoexcitations '
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do indx=1,nMonoEx
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write(6,*) ' ex ',indx,' : ',excit(1,indx),' -> ' &
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,excit(2,indx),' ',excit_class(indx)
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end do
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! end if
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END_PROVIDER
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