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https://github.com/QuantumPackage/qp2.git
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107 lines
3.2 KiB
Fortran
107 lines
3.2 KiB
Fortran
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BEGIN_PROVIDER [integer, n_occ_val_orb_for_hf,(2)]
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&BEGIN_PROVIDER [integer, n_max_occ_val_orb_for_hf]
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implicit none
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BEGIN_DOC
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! Number of OCCUPIED VALENCE ORBITALS for each spin to build the f_{HF}(r_1,r_2) function
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!
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! This is typically elec_alpha_num - n_core_orb for alpha electrons and elec_beta_num - n_core_orb for beta electrons
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!
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! This determines the size of the space \mathcal{A} of Eqs. (15-16) of Phys.Chem.Lett.2019, 10, 2931 2937
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END_DOC
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integer :: i
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n_occ_val_orb_for_hf = 0
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! You browse the ALPHA ELECTRONS and check if its not a CORE ORBITAL
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do i = 1, elec_alpha_num
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if( trim(mo_class(i))=="Inactive" &
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.or. trim(mo_class(i))=="Active" &
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.or. trim(mo_class(i))=="Virtual" )then
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n_occ_val_orb_for_hf(1) +=1
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endif
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enddo
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! You browse the BETA ELECTRONS and check if its not a CORE ORBITAL
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do i = 1, elec_beta_num
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if( trim(mo_class(i))=="Inactive" &
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.or. trim(mo_class(i))=="Active" &
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.or. trim(mo_class(i))=="Virtual" )then
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n_occ_val_orb_for_hf(2) +=1
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endif
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enddo
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n_max_occ_val_orb_for_hf = maxval(n_occ_val_orb_for_hf)
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END_PROVIDER
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BEGIN_PROVIDER [integer, list_valence_orb_for_hf, (n_max_occ_val_orb_for_hf,2)]
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implicit none
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BEGIN_DOC
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! List of OCCUPIED valence orbitals for each spin to build the f_{HF}(r_1,r_2) function
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!
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! This corresponds to ALL OCCUPIED orbitals in the HF wave function, except those defined as "core"
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!
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! This determines the space \mathcal{A} of Eqs. (15-16) of Phys.Chem.Lett.2019, 10, 2931 2937
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END_DOC
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integer :: i,j
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j = 0
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! You browse the ALPHA ELECTRONS and check if its not a CORE ORBITAL
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do i = 1, elec_alpha_num
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if( trim(mo_class(i))=="Inactive" &
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.or. trim(mo_class(i))=="Active" &
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.or. trim(mo_class(i))=="Virtual" )then
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j +=1
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list_valence_orb_for_hf(j,1) = i
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endif
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enddo
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j = 0
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! You browse the BETA ELECTRONS and check if its not a CORE ORBITAL
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do i = 1, elec_beta_num
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if( trim(mo_class(i))=="Inactive" &
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.or. trim(mo_class(i))=="Active" &
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.or. trim(mo_class(i))=="Virtual" )then
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j +=1
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list_valence_orb_for_hf(j,2) = i
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endif
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [integer, n_basis_orb]
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implicit none
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BEGIN_DOC
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! Defines the number of orbitals you will use to explore the basis set
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!
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! This determines the size of the space \mathcal{B} of Eqs. (15-16) of Phys.Chem.Lett.2019, 10, 2931 2937
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!
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! It corresponds to all MOs except those defined as "deleted"
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END_DOC
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n_basis_orb = n_all_but_del_orb
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END_PROVIDER
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BEGIN_PROVIDER [integer, list_basis, (n_basis_orb)]
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implicit none
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BEGIN_DOC
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! Defines the set of orbitals you will use to explore the basis set
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!
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! This determines the space \mathcal{B} of Eqs. (15-16) of Phys.Chem.Lett.2019, 10, 2931 2937
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!
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! It corresponds to all MOs except those defined as "deleted"
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END_DOC
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integer :: i
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do i = 1, n_all_but_del_orb
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list_basis(i) = list_all_but_del_orb(i)
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, basis_mos_in_r_array, (n_basis_orb,n_points_final_grid)]
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implicit none
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integer :: ipoint,i,ii
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do ipoint = 1, n_points_final_grid
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do i = 1, n_basis_orb
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ii = list_basis(i)
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basis_mos_in_r_array(i,ipoint) = mos_in_r_array(ii,ipoint)
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enddo
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enddo
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END_PROVIDER
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