diff --git a/devel/cc/amplitude_guess.irp.f b/devel/cc/amplitude_guess.irp.f index d284134..a305466 100644 --- a/devel/cc/amplitude_guess.irp.f +++ b/devel/cc/amplitude_guess.irp.f @@ -60,8 +60,8 @@ BEGIN_PROVIDER [ double precision, t2_guess, (spin_occ_num,spin_occ_num,spin_vir j = 2*j-1 a = 2*a-1 - spin_occ_num b = 2*b-1 - spin_occ_num -100 format (4(I3,X), 2(F20.10,X)) -print 100, i,j,a,b,t2_guess(i,j,a,b) , amplitude +!100 format (4(I3,X), 2(F20.10,X)) +!print 100, i,j,a,b,t2_guess(i,j,a,b) , amplitude t2_guess(i,j,a,b) = amplitude enddo 10 continue @@ -71,7 +71,7 @@ print 100, i,j,a,b,t2_guess(i,j,a,b) , amplitude j = 2*j a = 2*a - spin_occ_num b = 2*b - spin_occ_num -print 100, i,j,a,b,t2_guess(i,j,a,b) , amplitude +!print 100, i,j,a,b,t2_guess(i,j,a,b) , amplitude t2_guess(i,j,a,b) = amplitude enddo 20 continue @@ -81,18 +81,18 @@ print 100, i,j,a,b,t2_guess(i,j,a,b) , amplitude j = 2*j a = 2*a-1 - spin_occ_num b = 2*b - spin_occ_num -print 100, i,j,a,b,t2_guess(i,j,a,b) , amplitude +!print 100, i,j,a,b,t2_guess(i,j,a,b) , amplitude t2_guess(i,j,a,b) = amplitude -print 100, i,j,a,b,t2_guess(i,j,b,a) , -amplitude +!print 100, i,j,a,b,t2_guess(i,j,b,a) , -amplitude t2_guess(i,j,b,a) = -amplitude i = i+1 j = j-1 a = a+1 b = b-1 -print 100, i,j,a,b,t2_guess(i,j,a,b) , amplitude +!print 100, i,j,a,b,t2_guess(i,j,a,b) , amplitude t2_guess(i,j,a,b) = amplitude -print 100, i,j,a,b,t2_guess(i,j,b,a) , -amplitude +!print 100, i,j,a,b,t2_guess(i,j,b,a) , -amplitude t2_guess(i,j,b,a) = -amplitude enddo 30 continue diff --git a/stable/amplitudes/NEED b/stable/amplitudes/NEED index d3d4d2c..8074641 100644 --- a/stable/amplitudes/NEED +++ b/stable/amplitudes/NEED @@ -1 +1 @@ -determinants +determinants hartree_fock diff --git a/stable/amplitudes/README.rst b/stable/amplitudes/README.rst index 06d99fd..4fe6445 100644 --- a/stable/amplitudes/README.rst +++ b/stable/amplitudes/README.rst @@ -3,3 +3,4 @@ amplitudes ========== Computes the amplitudes from a wave function. +use the QP_STATE environment variable to select an excited state diff --git a/stable/amplitudes/extract_amplitudes.irp.f b/stable/amplitudes/extract_amplitudes.irp.f index 2a201ea..fe0e99a 100644 --- a/stable/amplitudes/extract_amplitudes.irp.f +++ b/stable/amplitudes/extract_amplitudes.irp.f @@ -22,8 +22,13 @@ subroutine run integer :: exc(0:2,2,2), degree integer :: h1,h2,p1,p2,s1,s2, istate integer :: i,j,k,l,a,b,c,d + character*(32) :: buffer + call getenv('QP_STATE',buffer) istate = 1 + read(buffer,*,err=5,end=5) istate +5 continue + call write_int(6,istate,'State for amplitudes') allocate ( & t1_a(elec_alpha_num,mo_num), &