qp_plugins_scemama/devel/cc/amplitude_guess.irp.f

BEGIN_PROVIDER [ double precision, t1_guess, (spin_occ_num,spin_vir_num) ]
 implicit none
 BEGIN_DOC
 ! Guess amplitudes for single excitations
 END_DOC

 t1_guess(:,:)     = 0d0
 if (cc_guess == 1) then
    integer :: iunit
    integer, external :: getunitandopen

    character :: check
    integer :: i, a
    double precision :: amplitude

    iunit = getunitandopen('t1','r')
    read(iunit,*)
    do
      read(iunit,*,err=10) i, a, amplitude
      i = 2*i-1
      a = 2*a-1 - spin_occ_num
print '(I4,I4,F20.10,X,F20.10)',  i,a,amplitude,t1_guess(i,a)
      t1_guess(i,a) = amplitude
    enddo
    10 continue
    do
      read(iunit,*,end=20) i, a, amplitude
      i = 2*i
      a = 2*a - spin_occ_num
print '(I4,I4,F20.10,X,F20.10)',  i,a,amplitude,t1_guess(i,a)
      t1_guess(i,a) = amplitude
    enddo
    20 continue
    close(iunit)
 else if (cc_guess == 2) then
   call random_number(t1_guess)
   t1_guess *= 1.d-3
 endif
END_PROVIDER


BEGIN_PROVIDER [ double precision, t2_guess, (spin_occ_num,spin_occ_num,spin_vir_num,spin_vir_num) ]
 implicit none
 BEGIN_DOC
 ! Guess amplitudes for double excitations
 END_DOC

 t2_guess(:,:,:,:) = -OOVV(:,:,:,:)/delta_OOVV(:,:,:,:)

 if (cc_guess == 1) then
    integer :: iunit
    integer, external :: getunitandopen
    character :: check
    integer :: i, j, a, b
    double precision :: amplitude

 t2_guess(:,:,:,:) = 0.d0
    iunit = getunitandopen('t2','r')
    read(iunit,*) 
    do
      read(iunit,*,err=10) i, j, a, b, amplitude
      i = 2*i-1
      j = 2*j-1
      a = 2*a-1 - spin_occ_num
      b = 2*b-1 - spin_occ_num
print '(I4,I4,I4,I4,F20.10,X,F20.10)',  i,j,a,b,amplitude,t2_guess(i,j,a,b)
      t2_guess(i,j,a,b) = amplitude 
    enddo
    10 continue
print *,  ''
    do
      read(iunit,*,err=20) i, j, a, b, amplitude
      i = 2*i
      j = 2*j  
      a = 2*a   - spin_occ_num
      b = 2*b   - spin_occ_num
print '(I4,I4,I4,I4,F20.10,X,F20.10)',  i,j,a,b,amplitude,t2_guess(i,j,a,b)
      t2_guess(i,j,a,b) = amplitude 
    enddo
    20 continue
print *,  ''
    do
      read(iunit,*,end=30) i, j, a, b, amplitude
      i = 2*i-1
      j = 2*j
      a = 2*a-1 - spin_occ_num
      b = 2*b   - spin_occ_num
print '(I4,I4,I4,I4,F20.10,X,F20.10)',  i,j,a,b,amplitude,t2_guess(i,j,a,b)
      t2_guess(i,j,a,b) = amplitude 
      t2_guess(i,j,b,a) = -amplitude 

      i = i+1
      j = j-1
      a = a+1
      b = b-1
print '(I4,I4,I4,I4,F20.10,X,F20.10)',  i,j,a,b,amplitude,t2_guess(i,j,a,b)
      t2_guess(i,j,a,b) = amplitude 
      t2_guess(i,j,b,a) = -amplitude 
    enddo
    30 continue
    close(iunit)
    print *,  'Non-zero amplitudes:'
    do i=1,spin_occ_num
      do j=1,spin_occ_num
        do a=1,spin_vir_num
          do b=1,spin_vir_num
            if (dabs(t2_guess(i,j,a,b)) > 1.d-16) then
              print *,  i,j,a,b,t2_guess(i,j,a,b)
            endif
          enddo
        enddo
      enddo
    enddo
 else if (cc_guess == 2) then
   call random_number(t2_guess)
   t2_guess *= 1.d-3
 endif

END_PROVIDER