2019-09-09 16:51:15 +02:00
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BEGIN_PROVIDER [ double precision, t1_guess, (spin_occ_num,spin_vir_num) ]
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implicit none
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BEGIN_DOC
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! Guess amplitudes for single excitations
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END_DOC
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t1_guess(:,:) = 0d0
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2019-09-09 17:48:01 +02:00
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if (cc_guess == 1) then
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integer :: iunit
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integer, external :: getunitandopen
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character :: check
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integer :: i, a
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double precision :: amplitude
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iunit = getunitandopen('t1','r')
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read(iunit,*)
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do
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read(iunit,*,err=10) i, a, amplitude
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i = 2*i-1
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a = 2*a-1 - spin_occ_num
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t1_guess(i,a) = amplitude
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enddo
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10 continue
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do
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read(iunit,*,end=20) i, a, amplitude
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i = 2*i
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a = 2*a - spin_occ_num
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t1_guess(i,a) = amplitude
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enddo
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20 continue
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close(iunit)
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2019-09-10 13:35:20 +02:00
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else if (cc_guess == 2) then
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call random_number(t1_guess)
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t1_guess *= 1.d-3
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2019-09-09 17:48:01 +02:00
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endif
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2019-09-09 16:51:15 +02:00
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, t2_guess, (spin_occ_num,spin_occ_num,spin_vir_num,spin_vir_num) ]
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implicit none
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BEGIN_DOC
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! Guess amplitudes for double excitations
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END_DOC
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2019-09-11 17:09:30 +02:00
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t2_guess(:,:,:,:) = OOVV(:,:,:,:)/delta_OOVV(:,:,:,:)
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2019-09-09 16:51:15 +02:00
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2019-09-09 17:48:01 +02:00
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if (cc_guess == 1) then
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2019-09-11 17:09:30 +02:00
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t2_guess(:,:,:,:) = 0.d0
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2019-09-09 17:48:01 +02:00
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integer :: iunit
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integer, external :: getunitandopen
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character :: check
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integer :: i, j, a, b
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double precision :: amplitude
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iunit = getunitandopen('t2','r')
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read(iunit,*)
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do
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read(iunit,*,err=10) i, j, a, b, amplitude
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i = 2*i-1
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j = 2*j-1
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a = 2*a-1 - spin_occ_num
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b = 2*b-1 - spin_occ_num
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2019-09-10 17:09:01 +02:00
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!100 format (4(I3,X), 2(F20.10,X))
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!print 100, i,j,a,b,t2_guess(i,j,a,b) , amplitude
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2019-09-10 16:35:14 +02:00
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t2_guess(i,j,a,b) = amplitude
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2019-09-09 17:48:01 +02:00
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enddo
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10 continue
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do
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read(iunit,*,err=20) i, j, a, b, amplitude
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i = 2*i
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j = 2*j
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a = 2*a - spin_occ_num
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b = 2*b - spin_occ_num
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2019-09-10 17:09:01 +02:00
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!print 100, i,j,a,b,t2_guess(i,j,a,b) , amplitude
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2019-09-10 16:35:14 +02:00
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t2_guess(i,j,a,b) = amplitude
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2019-09-09 17:48:01 +02:00
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enddo
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20 continue
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do
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read(iunit,*,end=30) i, j, a, b, amplitude
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i = 2*i-1
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j = 2*j
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a = 2*a-1 - spin_occ_num
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b = 2*b - spin_occ_num
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2019-09-10 17:09:01 +02:00
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!print 100, i,j,a,b,t2_guess(i,j,a,b) , amplitude
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2019-09-10 13:35:20 +02:00
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t2_guess(i,j,a,b) = amplitude
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2019-09-10 17:09:01 +02:00
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!print 100, i,j,a,b,t2_guess(i,j,b,a) , -amplitude
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2019-09-10 13:35:20 +02:00
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t2_guess(i,j,b,a) = -amplitude
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i = i+1
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j = j-1
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a = a+1
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b = b-1
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2019-09-10 17:09:01 +02:00
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!print 100, i,j,a,b,t2_guess(i,j,a,b) , amplitude
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2019-09-10 13:35:20 +02:00
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t2_guess(i,j,a,b) = amplitude
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2019-09-10 17:09:01 +02:00
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!print 100, i,j,a,b,t2_guess(i,j,b,a) , -amplitude
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2019-09-10 13:35:20 +02:00
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t2_guess(i,j,b,a) = -amplitude
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2019-09-09 17:48:01 +02:00
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enddo
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30 continue
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close(iunit)
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2019-09-10 13:35:20 +02:00
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else if (cc_guess == 2) then
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call random_number(t2_guess)
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t2_guess *= 1.d-3
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2019-09-09 17:48:01 +02:00
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endif
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2019-09-09 16:51:15 +02:00
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END_PROVIDER
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