64 lines
1.6 KiB
Fortran
64 lines
1.6 KiB
Fortran
BEGIN_PROVIDER [ double precision, cusp_A, (nucl_num, nucl_num) ]
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implicit none
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BEGIN_DOC
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! Equations to solve : A.X = B
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END_DOC
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integer :: mu, A, B
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cusp_A = 0.d0
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do A=1,nucl_num
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cusp_A(A,A) = slater_expo(A)/nucl_charge(A) * slater_value_at_nucl(A,A)
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do B=1,nucl_num
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cusp_A(A,B) -= slater_value_at_nucl(B,A)
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! Projector
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do mu=1,mo_tot_num
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cusp_A(A,B) += AO_orthoSlaOverlap_matrix(mu,B) * ao_ortho_value_at_nucl(mu,A)
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enddo
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, cusp_B, (nucl_num, mo_tot_num) ]
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implicit none
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BEGIN_DOC
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! Equations to solve : A.C = B
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END_DOC
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integer :: i, A, info
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do i=1,mo_tot_num
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do A=1,nucl_num
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cusp_B(A,i) = mo_value_at_nucl(i,A)
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, cusp_C, (nucl_num, mo_tot_num) ]
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implicit none
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BEGIN_DOC
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! Equations to solve : A.C = B
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END_DOC
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integer :: info
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integer :: ipiv(nucl_num)
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double precision, allocatable :: AF(:,:)
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allocate ( AF(nucl_num,nucl_num) )
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cusp_C(1:nucl_num,1:mo_tot_num) = cusp_B(1:nucl_num,1:mo_tot_num)
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AF(1:nucl_num,1:nucl_num) = cusp_A(1:nucl_num,1:nucl_num)
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call dgetrf(nucl_num,nucl_num,AF,size(AF,1),ipiv,info)
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if (info /= 0) then
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print *, info
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stop 'dgetrf failed'
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endif
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call dgetrs('N',nucl_num,mo_tot_num,AF,size(AF,1),ipiv,cusp_C,size(cusp_C,1),info)
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if (info /= 0) then
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print *, info
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stop 'dgetrs failed'
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endif
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END_PROVIDER
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