| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/mrpt/fci/ |
| H A D | fci_2pdm.F | 32 integer ivec, jvec, ivqs, w, shi, sym
70 do jvec = 1, nvec
75 twopdm(p,q,r,s,ivec,jvec) =
87 do jvec = 1, nvec
94 twopdm(r,s,p,q,ivec,jvec) =
95 $ twopdm(p,q,r,s,ivec,jvec)
114 do jvec = 1, nvec
153 do jvec = 1, nvec
173 do jvec = 1, nvec
187 if (ivec.eq.jvec) sum = sum + ecore
[all …]
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| H A D | fci_3pdm.F | 18 integer ivec, jvec, ivsu, w, uhi
57 do jvec = 1, nvec
61 $ vec(ioff+w,jvec)
65 $ work(r,s,t,u,ivec,jvec) =
85 do jvec = 1, nvec
92 sum = work(r,s,t,u,ivec,jvec) +
93 $ work(t,u,r,s,ivec,jvec)
94 work(r,s,t,u,ivec,jvec) = sum
95 work(t,u,r,s,ivec,jvec) = sum
109 do jvec = 1, nvec
[all …]
|
| H A D | fci_1pdm.F | 22 integer ivec, jvec, ivq, w, sym
55 do jvec = 1, nvec
58 sum = sum + epq(ivq+w)*vec(ioff+w,jvec)
60 onepdm(p,q,ivec,jvec) = onepdm(p,q,ivec,jvec) + sum
72 do jvec = 1, nvec
73 write(6,*) ' PDM ', ivec, jvec
74 call fci_output(onepdm(1,1,ivec,jvec),1,nactiv,
78 if (abs(onepdm(p,q,ivec,jvec)-onepdm(q,p,jvec,ivec))
83 write(6,*) ' 1pdm ', ivec,jvec,' has correct symmetry'
|
| H A D | fci_davids.F | 266 integer ilo, ihi, ndo, ivec, jvec, ioff, ierr
336 integer ilo, ihi, ndo, iroot, ivec, jvec, ioff, i, ierr
360 do jvec = 1, nvec
363 $ (sbuf(i,jvec) - ee(iroot)*cbuf(i,jvec)) *
364 $ yy(jvec,iroot)
403 integer ilo, ihi, ndo, iroot, ivec, jvec, ioff, i, ierr
426 do jvec = 1, nvec
428 rbuf(i) = rbuf(i) + cbuf(i,jvec) * yy(jvec,iroot)
438 do jvec = 1, nvec
440 rbuf(i) = rbuf(i) + sbuf(i,jvec) * yy(jvec,iroot)
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/mrpt/fci/ |
| H A D | fci_2pdm.F | 32 integer ivec, jvec, ivqs, w, shi, sym
70 do jvec = 1, nvec
75 twopdm(p,q,r,s,ivec,jvec) =
87 do jvec = 1, nvec
94 twopdm(r,s,p,q,ivec,jvec) =
95 $ twopdm(p,q,r,s,ivec,jvec)
114 do jvec = 1, nvec
153 do jvec = 1, nvec
173 do jvec = 1, nvec
187 if (ivec.eq.jvec) sum = sum + ecore
[all …]
|
| H A D | fci_3pdm.F | 18 integer ivec, jvec, ivsu, w, uhi
57 do jvec = 1, nvec
61 $ vec(ioff+w,jvec)
65 $ work(r,s,t,u,ivec,jvec) =
85 do jvec = 1, nvec
92 sum = work(r,s,t,u,ivec,jvec) +
93 $ work(t,u,r,s,ivec,jvec)
94 work(r,s,t,u,ivec,jvec) = sum
95 work(t,u,r,s,ivec,jvec) = sum
109 do jvec = 1, nvec
[all …]
|
| H A D | fci_1pdm.F | 22 integer ivec, jvec, ivq, w, sym
55 do jvec = 1, nvec
58 sum = sum + epq(ivq+w)*vec(ioff+w,jvec)
60 onepdm(p,q,ivec,jvec) = onepdm(p,q,ivec,jvec) + sum
72 do jvec = 1, nvec
73 write(6,*) ' PDM ', ivec, jvec
74 call fci_output(onepdm(1,1,ivec,jvec),1,nactiv,
78 if (abs(onepdm(p,q,ivec,jvec)-onepdm(q,p,jvec,ivec))
83 write(6,*) ' 1pdm ', ivec,jvec,' has correct symmetry'
|
| H A D | fci_davids.F | 266 integer ilo, ihi, ndo, ivec, jvec, ioff, ierr
336 integer ilo, ihi, ndo, iroot, ivec, jvec, ioff, i, ierr
360 do jvec = 1, nvec
363 $ (sbuf(i,jvec) - ee(iroot)*cbuf(i,jvec)) *
364 $ yy(jvec,iroot)
403 integer ilo, ihi, ndo, iroot, ivec, jvec, ioff, i, ierr
426 do jvec = 1, nvec
428 rbuf(i) = rbuf(i) + cbuf(i,jvec) * yy(jvec,iroot)
438 do jvec = 1, nvec
440 rbuf(i) = rbuf(i) + sbuf(i,jvec) * yy(jvec,iroot)
|
| /dports/science/madness/madness-ebb3fd7/src/apps/moldft/fci/ |
| H A D | fci_2pdm.F | 32 integer ivec, jvec, ivqs, w, shi, sym
70 do jvec = 1, nvec
75 twopdm(p,q,r,s,ivec,jvec) =
87 do jvec = 1, nvec
94 twopdm(r,s,p,q,ivec,jvec) =
95 $ twopdm(p,q,r,s,ivec,jvec)
114 do jvec = 1, nvec
153 do jvec = 1, nvec
173 do jvec = 1, nvec
187 if (ivec.eq.jvec) sum = sum + ecore
[all …]
|
| H A D | fci_3pdm.F | 18 integer ivec, jvec, ivsu, w, uhi
57 do jvec = 1, nvec
61 $ vec(ioff+w,jvec)
65 $ work(r,s,t,u,ivec,jvec) =
85 do jvec = 1, nvec
92 sum = work(r,s,t,u,ivec,jvec) +
93 $ work(t,u,r,s,ivec,jvec)
94 work(r,s,t,u,ivec,jvec) = sum
95 work(t,u,r,s,ivec,jvec) = sum
109 do jvec = 1, nvec
[all …]
|
| H A D | fci_1pdm.F | 22 integer ivec, jvec, ivq, w, sym
55 do jvec = 1, nvec
58 sum = sum + epq(ivq+w)*vec(ioff+w,jvec)
60 onepdm(p,q,ivec,jvec) = onepdm(p,q,ivec,jvec) + sum
72 do jvec = 1, nvec
73 write(6,*) ' PDM ', ivec, jvec
74 call fci_output(onepdm(1,1,ivec,jvec),1,nactiv,
78 if (abs(onepdm(p,q,ivec,jvec)-onepdm(q,p,jvec,ivec))
83 write(6,*) ' 1pdm ', ivec,jvec,' has correct symmetry'
|
| H A D | fci_davids.F | 266 integer ilo, ihi, ndo, ivec, jvec, ioff, ierr
336 integer ilo, ihi, ndo, iroot, ivec, jvec, ioff, i, ierr
360 do jvec = 1, nvec
363 $ (sbuf(i,jvec) - ee(iroot)*cbuf(i,jvec)) *
364 $ yy(jvec,iroot)
403 integer ilo, ihi, ndo, iroot, ivec, jvec, ioff, i, ierr
426 do jvec = 1, nvec
428 rbuf(i) = rbuf(i) + cbuf(i,jvec) * yy(jvec,iroot)
438 do jvec = 1, nvec
440 rbuf(i) = rbuf(i) + sbuf(i,jvec) * yy(jvec,iroot)
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/tce/ |
| H A D | tce_eom_ydiagon.F | 40 integer ivec, jvec
80 do jvec = 1, nytrials
89 if (.not.yp1_exist(jvec))
94 2 ddotfile_1(y1(jvec),yp1(ivec),size_y1)
100 if (.not.yp2_exist(jvec))
105 2 ddotfile_2(y2(jvec),yp2(ivec),size_y2)
111 if (.not.yp3_exist(jvec))
116 2 ddotfile(y3(jvec),yp3(ivec),size_y3)
122 if (.not.yp4_exist(jvec))
127 2 ddotfile(y4(jvec),yp4(ivec),size_y4)
[all …]
|
| H A D | tce_eom_xdiagon.F | 41 integer ivec, jvec
111 do jvec = 1, nxtrials
119 if (.not.xp1_exist(jvec))
130 if (.not.xp2_exist(jvec))
141 if (.not.xp3_exist(jvec))
152 if (.not.xp4_exist(jvec))
172 if (.not.xp1_exist(jvec))
183 if (.not.xp2_exist(jvec))
194 if (.not.xp3_exist(jvec))
273 do jvec=1,nxtrials !column
[all …]
|
| H A D | hbar.F | 1 logical function hbar_restore(ivec,jvec,hbar)
20 integer jvec
45 if ((int(di).eq.ivec).and.(int(dj).eq.jvec)) then
59 subroutine hbar_store(ivec,jvec,hbar) argument
78 integer jvec
97 dj = dble(jvec)
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/tce/ |
| H A D | tce_eom_ydiagon.F | 40 integer ivec, jvec
80 do jvec = 1, nytrials
89 if (.not.yp1_exist(jvec))
94 2 ddotfile_1(y1(jvec),yp1(ivec),size_y1)
100 if (.not.yp2_exist(jvec))
105 2 ddotfile_2(y2(jvec),yp2(ivec),size_y2)
111 if (.not.yp3_exist(jvec))
116 2 ddotfile(y3(jvec),yp3(ivec),size_y3)
122 if (.not.yp4_exist(jvec))
127 2 ddotfile(y4(jvec),yp4(ivec),size_y4)
[all …]
|
| H A D | tce_eom_xdiagon.F | 41 integer ivec, jvec
111 do jvec = 1, nxtrials
119 if (.not.xp1_exist(jvec))
130 if (.not.xp2_exist(jvec))
141 if (.not.xp3_exist(jvec))
152 if (.not.xp4_exist(jvec))
172 if (.not.xp1_exist(jvec))
183 if (.not.xp2_exist(jvec))
194 if (.not.xp3_exist(jvec))
273 do jvec=1,nxtrials !column
[all …]
|
| H A D | hbar.F | 1 logical function hbar_restore(ivec,jvec,hbar)
20 integer jvec
45 if ((int(di).eq.ivec).and.(int(dj).eq.jvec)) then
59 subroutine hbar_store(ivec,jvec,hbar) argument
78 integer jvec
97 dj = dfloat(jvec)
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/tce/gradients/ |
| H A D | tce_eom_xdiagon_grad.F | 40 integer ivec, jvec
90 do jvec = 1, nxtrials
105 if (.not.xp1_exist(jvec))
110 2 ddotfile(x1(jvec),xp1(ivec),size_x1)
116 if (.not.xp2_exist(jvec))
121 2 ddotfile(x2(jvec),xp2(ivec),size_x2)
127 if (.not.xp3_exist(jvec))
132 2 ddotfile(x3(jvec),xp3(ivec),size_x3)
138 if (.not.xp4_exist(jvec))
143 2 ddotfile(x4(jvec),xp4(ivec),size_x4)
[all …]
|
| H A D | cis_xdiagon.F | 24 integer ivec, jvec
77 do jvec = 1, nxtrials
80 dbl_mb(k_hbar+(ivec-1)*nxtrials+jvec-1) = 0.0d0
81 if (.not.xp1_exist(jvec))
82 1 call errquit('ci_xdiagon: xp1 not found',jvec,
84 dbl_mb(k_hbar+(ivec-1)*nxtrials+jvec-1) =
85 1 dbl_mb(k_hbar+(ivec-1)*nxtrials+jvec-1) +
86 2 ddotfile(x1(jvec),xp1(ivec),size_x1)
167 do jvec = 1, newnxtrials
169 overlap=overlap+ddotfile(d_r1,x1(jvec),size_x1)
[all …]
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| H A D | cis_xguess.F | 40 integer ivec, jvec
77 jvec = 0
79 if (dbl_mb(k_diff+i-1).lt.maxdiff2) jvec = jvec + 1
85 if (jvec.ge.nroots_reduced) goto 110
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/tce/gradients/ |
| H A D | tce_eom_xdiagon_grad.F | 40 integer ivec, jvec
90 do jvec = 1, nxtrials
105 if (.not.xp1_exist(jvec))
110 2 ddotfile(x1(jvec),xp1(ivec),size_x1)
116 if (.not.xp2_exist(jvec))
121 2 ddotfile(x2(jvec),xp2(ivec),size_x2)
127 if (.not.xp3_exist(jvec))
132 2 ddotfile(x3(jvec),xp3(ivec),size_x3)
138 if (.not.xp4_exist(jvec))
143 2 ddotfile(x4(jvec),xp4(ivec),size_x4)
[all …]
|
| H A D | cis_xdiagon.F | 24 integer ivec, jvec
77 do jvec = 1, nxtrials
80 dbl_mb(k_hbar+(ivec-1)*nxtrials+jvec-1) = 0.0d0
81 if (.not.xp1_exist(jvec))
82 1 call errquit('ci_xdiagon: xp1 not found',jvec,
84 dbl_mb(k_hbar+(ivec-1)*nxtrials+jvec-1) =
85 1 dbl_mb(k_hbar+(ivec-1)*nxtrials+jvec-1) +
86 2 ddotfile(x1(jvec),xp1(ivec),size_x1)
167 do jvec = 1, newnxtrials
169 overlap=overlap+ddotfile(d_r1,x1(jvec),size_x1)
[all …]
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/tce/cis/ |
| H A D | cis_xdiagon.F | 24 integer ivec, jvec
77 do jvec = 1, nxtrials
80 dbl_mb(k_hbar+(ivec-1)*nxtrials+jvec-1) = 0.0d0
81 if (.not.xp1_exist(jvec))
82 1 call errquit('ci_xdiagon: xp1 not found',jvec,
84 dbl_mb(k_hbar+(ivec-1)*nxtrials+jvec-1) =
85 1 dbl_mb(k_hbar+(ivec-1)*nxtrials+jvec-1) +
86 2 ddotfile(x1(jvec),xp1(ivec),size_x1)
167 do jvec = 1, newnxtrials
169 overlap=overlap+ddotfile(d_r1,x1(jvec),size_x1)
[all …]
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/tce/cis/ |
| H A D | cis_xdiagon.F | 24 integer ivec, jvec
77 do jvec = 1, nxtrials
80 dbl_mb(k_hbar+(ivec-1)*nxtrials+jvec-1) = 0.0d0
81 if (.not.xp1_exist(jvec))
82 1 call errquit('ci_xdiagon: xp1 not found',jvec,
84 dbl_mb(k_hbar+(ivec-1)*nxtrials+jvec-1) =
85 1 dbl_mb(k_hbar+(ivec-1)*nxtrials+jvec-1) +
86 2 ddotfile(x1(jvec),xp1(ivec),size_x1)
167 do jvec = 1, newnxtrials
169 overlap=overlap+ddotfile(d_r1,x1(jvec),size_x1)
[all …]
|