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https://github.com/QuantumPackage/qp2.git
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Cleaned neworbs
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6531181316
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5902f3231e
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@ -21,10 +21,6 @@ subroutine run
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call run_cipsi
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write(6,*) ' total energy = ',eone+etwo+ecore
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mo_label = "MCSCF"
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mo_label = "Natural"
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mo_coef(:,:) = NatOrbsFCI(:,:)
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call save_mos
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call driver_optorb
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energy_old = energy
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@ -1,222 +1,172 @@
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! -*- F90 -*-
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BEGIN_PROVIDER [real*8, SXmatrix, (nMonoEx+1,nMonoEx+1)]
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implicit none
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integer :: i,j
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do i=1,nMonoEx+1
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do j=1,nMonoEx+1
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SXmatrix(i,j)=0.D0
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end do
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end do
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do i=1,nMonoEx
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SXmatrix(1,i+1)=gradvec2(i)
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SXmatrix(1+i,1)=gradvec2(i)
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end do
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do i=1,nMonoEx
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do j=1,nMonoEx
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SXmatrix(i+1,j+1)=hessmat2(i,j)
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SXmatrix(j+1,i+1)=hessmat2(i,j)
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end do
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end do
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if (bavard) then
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do i=2,nMonoEx+1
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write(6,*) ' diagonal of the Hessian : ',i,hessmat2(i,i)
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end do
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end if
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implicit none
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BEGIN_DOC
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! Single-excitation matrix
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END_DOC
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integer :: i,j
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do i=1,nMonoEx+1
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do j=1,nMonoEx+1
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SXmatrix(i,j)=0.D0
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end do
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end do
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do i=1,nMonoEx
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SXmatrix(1,i+1)=gradvec2(i)
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SXmatrix(1+i,1)=gradvec2(i)
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end do
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do i=1,nMonoEx
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do j=1,nMonoEx
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SXmatrix(i+1,j+1)=hessmat2(i,j)
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SXmatrix(j+1,i+1)=hessmat2(i,j)
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end do
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end do
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if (bavard) then
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do i=2,nMonoEx+1
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write(6,*) ' diagonal of the Hessian : ',i,hessmat2(i,i)
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end do
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end if
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END_PROVIDER
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BEGIN_PROVIDER [real*8, SXeigenvec, (nMonoEx+1,nMonoEx+1)]
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&BEGIN_PROVIDER [real*8, SXeigenval, (nMonoEx+1)]
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END_PROVIDER
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implicit none
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BEGIN_DOC
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! Eigenvectors/eigenvalues of the single-excitation matrix
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END_DOC
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call lapack_diag(SXeigenval,SXeigenvec,SXmatrix,nMonoEx+1,nMonoEx+1)
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END_PROVIDER
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BEGIN_PROVIDER [real*8, SXvector, (nMonoEx+1)]
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&BEGIN_PROVIDER [real*8, energy_improvement]
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implicit none
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integer :: ierr,matz,i
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real*8 :: c0
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call lapack_diag(SXeigenval,SXeigenvec,SXmatrix,nMonoEx+1,nMonoEx+1)
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write(6,*) ' SXdiag : lowest 5 eigenvalues '
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write(6,*) ' 1 - ',SXeigenval(1),SXeigenvec(1,1)
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write(6,*) ' 2 - ',SXeigenval(2),SXeigenvec(1,2)
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write(6,*) ' 3 - ',SXeigenval(3),SXeigenvec(1,3)
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write(6,*) ' 4 - ',SXeigenval(4),SXeigenvec(1,4)
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write(6,*) ' 5 - ',SXeigenval(5),SXeigenvec(1,5)
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write(6,*)
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write(6,*) ' SXdiag : lowest eigenvalue = ',SXeigenval(1)
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energy_improvement = SXeigenval(1)
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integer :: best_vector
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real*8 :: best_overlap
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best_overlap=0.D0
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do i=1,nMonoEx+1
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if (SXeigenval(i).lt.0.D0) then
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if (abs(SXeigenvec(1,i)).gt.best_overlap) then
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best_overlap=abs(SXeigenvec(1,i))
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best_vector=i
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end if
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end if
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end do
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write(6,*) ' SXdiag : eigenvalue for best overlap with '
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write(6,*) ' previous orbitals = ',SXeigenval(best_vector)
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energy_improvement = SXeigenval(best_vector)
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c0=SXeigenvec(1,best_vector)
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write(6,*) ' weight of the 1st element ',c0
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do i=1,nMonoEx+1
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SXvector(i)=SXeigenvec(i,best_vector)/c0
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! write(6,*) ' component No ',i,' : ',SXvector(i)
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end do
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implicit none
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BEGIN_DOC
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! Best eigenvector of the single-excitation matrix
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END_DOC
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integer :: ierr,matz,i
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real*8 :: c0
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write(6,*) ' SXdiag : lowest 5 eigenvalues '
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write(6,*) ' 1 - ',SXeigenval(1),SXeigenvec(1,1)
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write(6,*) ' 2 - ',SXeigenval(2),SXeigenvec(1,2)
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write(6,*) ' 3 - ',SXeigenval(3),SXeigenvec(1,3)
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write(6,*) ' 4 - ',SXeigenval(4),SXeigenvec(1,4)
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write(6,*) ' 5 - ',SXeigenval(5),SXeigenvec(1,5)
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write(6,*)
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write(6,*) ' SXdiag : lowest eigenvalue = ',SXeigenval(1)
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energy_improvement = SXeigenval(1)
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integer :: best_vector
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real*8 :: best_overlap
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best_overlap=0.D0
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do i=1,nMonoEx+1
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if (SXeigenval(i).lt.0.D0) then
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if (abs(SXeigenvec(1,i)).gt.best_overlap) then
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best_overlap=abs(SXeigenvec(1,i))
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best_vector=i
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end if
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end if
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end do
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write(6,*) ' SXdiag : eigenvalue for best overlap with '
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write(6,*) ' previous orbitals = ',SXeigenval(best_vector)
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energy_improvement = SXeigenval(best_vector)
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c0=SXeigenvec(1,best_vector)
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write(6,*) ' weight of the 1st element ',c0
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do i=1,nMonoEx+1
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SXvector(i)=SXeigenvec(i,best_vector)/c0
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! write(6,*) ' component No ',i,' : ',SXvector(i)
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end do
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END_PROVIDER
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BEGIN_PROVIDER [real*8, NewOrbs, (ao_num,mo_num) ]
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implicit none
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integer :: i,j,ialph
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! form the exponential of the Orbital rotations
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call get_orbrotmat
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! form the new orbitals
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do i=1,ao_num
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do j=1,mo_num
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NewOrbs(i,j)=0.D0
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end do
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end do
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do ialph=1,ao_num
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do i=1,mo_num
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wrkline(i)=mo_coef(ialph,i)
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end do
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do i=1,mo_num
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do j=1,mo_num
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NewOrbs(ialph,i)+=Umat(i,j)*wrkline(j)
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end do
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end do
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end do
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implicit none
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BEGIN_DOC
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! Updated orbitals
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END_DOC
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integer :: i,j,ialph
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call dgemm('N','T', ao_num,mo_num,mo_num,1.d0, &
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NatOrbsFCI, size(NatOrbsFCI,1), &
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Umat, size(Umat,1), 0.d0, &
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NewOrbs, size(NewOrbs,1))
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END_PROVIDER
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BEGIN_PROVIDER [real*8, Tpotmat, (mo_num,mo_num) ]
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&BEGIN_PROVIDER [real*8, Umat, (mo_num,mo_num) ]
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&BEGIN_PROVIDER [real*8, wrkline, (mo_num) ]
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&BEGIN_PROVIDER [real*8, Tmat, (mo_num,mo_num) ]
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END_PROVIDER
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subroutine get_orbrotmat
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implicit none
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integer :: i,j,indx,k,iter,t,a,ii,tt,aa
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real*8 :: sum
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logical :: converged
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! the orbital rotation matrix T
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do i=1,mo_num
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do j=1,mo_num
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Tmat(i,j)=0.D0
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Umat(i,j)=0.D0
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Tpotmat(i,j)=0.D0
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end do
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Tpotmat(i,i)=1.D0
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end do
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indx=1
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do i=1,n_core_orb
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ii=list_core(i)
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do t=1,n_act_orb
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tt=list_act(t)
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indx+=1
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Tmat(ii,tt)= SXvector(indx)
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Tmat(tt,ii)=-SXvector(indx)
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end do
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end do
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do i=1,n_core_orb
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ii=list_core(i)
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do a=1,n_virt_orb
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aa=list_virt(a)
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indx+=1
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Tmat(ii,aa)= SXvector(indx)
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Tmat(aa,ii)=-SXvector(indx)
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end do
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end do
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do t=1,n_act_orb
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tt=list_act(t)
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do a=1,n_virt_orb
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aa=list_virt(a)
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indx+=1
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Tmat(tt,aa)= SXvector(indx)
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Tmat(aa,tt)=-SXvector(indx)
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end do
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end do
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write(6,*) ' the T matrix '
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do indx=1,nMonoEx
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i=excit(1,indx)
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j=excit(2,indx)
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! if (abs(Tmat(i,j)).gt.1.D0) then
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! write(6,*) ' setting matrix element ',i,j,' of ',Tmat(i,j),' to ' &
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! , sign(1.D0,Tmat(i,j))
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! Tmat(i,j)=sign(1.D0,Tmat(i,j))
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! Tmat(j,i)=-Tmat(i,j)
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! end if
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if (abs(Tmat(i,j)).gt.1.D-9) write(6,9901) i,j,excit_class(indx),Tmat(i,j)
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9901 format(' ',i4,' -> ',i4,' (',A3,') : ',E14.6)
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end do
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write(6,*)
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write(6,*) ' forming the matrix exponential '
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write(6,*)
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! form the exponential
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iter=0
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converged=.false.
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do while (.not.converged)
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iter+=1
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! add the next term
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do i=1,mo_num
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do j=1,mo_num
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Umat(i,j)+=Tpotmat(i,j)
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end do
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end do
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! next power of T, we multiply Tpotmat with Tmat/iter
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do i=1,mo_num
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do j=1,mo_num
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wrkline(j)=Tpotmat(i,j)/dble(iter)
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Tpotmat(i,j)=0.D0
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end do
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do j=1,mo_num
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do k=1,mo_num
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Tpotmat(i,j)+=wrkline(k)*Tmat(k,j)
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end do
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end do
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end do
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! Convergence test
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sum=0.D0
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do i=1,mo_num
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do j=1,mo_num
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sum+=abs(Tpotmat(i,j))
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end do
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end do
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write(6,*) ' Iteration No ',iter,' Sum = ',sum
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if (sum.lt.1.D-6) then
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converged=.true.
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end if
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if (iter.ge.NItExpMax) then
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stop ' no convergence '
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end if
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end do
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write(6,*)
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write(6,*) ' Converged ! '
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write(6,*)
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end subroutine get_orbrotmat
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BEGIN_PROVIDER [integer, NItExpMax]
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NItExpMax=100
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BEGIN_PROVIDER [real*8, Umat, (mo_num,mo_num) ]
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implicit none
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BEGIN_DOC
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! Orbital rotation matrix
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END_DOC
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integer :: i,j,indx,k,iter,t,a,ii,tt,aa
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logical :: converged
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real*8 :: Tpotmat (mo_num,mo_num), Tpotmat2 (mo_num,mo_num)
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real*8 :: Tmat(mo_num,mo_num)
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real*8 :: f
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! the orbital rotation matrix T
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Tmat(:,:)=0.D0
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indx=1
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do i=1,n_core_orb
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ii=list_core(i)
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do t=1,n_act_orb
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tt=list_act(t)
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indx+=1
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Tmat(ii,tt)= SXvector(indx)
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Tmat(tt,ii)=-SXvector(indx)
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end do
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end do
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do i=1,n_core_orb
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ii=list_core(i)
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do a=1,n_virt_orb
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aa=list_virt(a)
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indx+=1
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Tmat(ii,aa)= SXvector(indx)
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Tmat(aa,ii)=-SXvector(indx)
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end do
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end do
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do t=1,n_act_orb
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tt=list_act(t)
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do a=1,n_virt_orb
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aa=list_virt(a)
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indx+=1
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Tmat(tt,aa)= SXvector(indx)
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Tmat(aa,tt)=-SXvector(indx)
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end do
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end do
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! Form the exponential
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Tpotmat(:,:)=0.D0
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Umat(:,:) =0.D0
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do i=1,mo_num
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Tpotmat(i,i)=1.D0
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Umat(i,i) =1.d0
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end do
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iter=0
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converged=.false.
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do while (.not.converged)
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iter+=1
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f = 1.d0 / dble(iter)
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Tpotmat2(:,:) = Tpotmat(:,:) * f
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call dgemm('N','N', mo_num,mo_num,mo_num,1.d0, &
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Tpotmat2, size(Tpotmat2,1), &
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Tmat, size(Tmat,1), 0.d0, &
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Tpotmat, size(Tpotmat,1))
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Umat(:,:) = Umat(:,:) + Tpotmat(:,:)
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converged = ( sum(abs(Tpotmat(:,:))) < 1.d-6).or.(iter>30)
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end do
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END_PROVIDER
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