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Fixed type conversions

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This commit is contained in:
Anthony Scemama 2019-12-03 00:15:01 +01:00
parent ff209ff451
commit 15ab29206c
2 changed files with 8 additions and 8 deletions
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12
src/ao_two_e_ints/map_integrals.irp.f
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@ -389,13 +389,13 @@ BEGIN_PROVIDER [ complex*16, ao_integrals_cache_periodic, (0:64*64*64*64) ]
if (idx_re /= idx_im) then if (idx_re /= idx_im) then
call map_get(ao_integrals_map,idx_im,tmp_im) call map_get(ao_integrals_map,idx_im,tmp_im)
if (idx1 < idx2) then if (idx1 < idx2) then
integral = cmplx(tmp_re,tmp_im) integral = dcmplx(tmp_re,tmp_im)
else else
integral = cmplx(tmp_re,-tmp_im) integral = dcmplx(tmp_re,-tmp_im)
endif endif
else else
tmp_im = 0.d0 tmp_im = 0.d0
integral = cmplx(tmp_re,tmp_im) integral = dcmplx(tmp_re,tmp_im)
endif endif
ii = l-ao_integrals_cache_min ii = l-ao_integrals_cache_min
@ -448,13 +448,13 @@ complex*16 function get_ao_two_e_integral_periodic(i,j,k,l,map) result(result)
if (idx_re /= idx_im) then if (idx_re /= idx_im) then
call map_get(ao_integrals_map,idx_im,tmp_im) call map_get(ao_integrals_map,idx_im,tmp_im)
if (idx1 < idx2) then if (idx1 < idx2) then
tmp = cmplx(tmp_re,tmp_im) tmp = dcmplx(tmp_re,tmp_im)
else else
tmp = cmplx(tmp_re,-tmp_im) tmp = dcmplx(tmp_re,-tmp_im)
endif endif
else else
tmp_im = 0.d0 tmp_im = 0.d0
tmp = cmplx(tmp_re,tmp_im) tmp = dcmplx(tmp_re,tmp_im)
endif endif
else else
ii = l-ao_integrals_cache_min ii = l-ao_integrals_cache_min

4
src/utils/linear_algebra.irp.f
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@ -609,9 +609,9 @@ subroutine lapack_diagd_complex(eigvalues,eigvectors,H,nmax,n)
print *, irp_here, ': ZHEEVD: the ',-info,'-th argument had an illegal value' print *, irp_here, ': ZHEEVD: the ',-info,'-th argument had an illegal value'
stop 2 stop 2
endif endif
lwork = int( work( 1 ) ) lwork = max(int( work( 1 ) ),lwork)
liwork = iwork(1) liwork = iwork(1)
lrwork = rwork(1) lrwork = max(int(rwork(1),4),lrwork)
deallocate (work,iwork,rwork) deallocate (work,iwork,rwork)
allocate (work(lwork),iwork(liwork),rwork(lrwork)) allocate (work(lwork),iwork(liwork),rwork(lrwork))